This dataset contains all geometry coordinates of the calculated structures, divided into the following parts: i) Transition States (TS1 and TS_AB) and Product Complexes (A and B) for reactions 1-48, optimized at the a) B3LYP+D3/def2-TZVP level of theory employing the CPCM solvation model. b) Employing different methods, as specified in Table S7. ii) Transition State (TS1) for reactions 1-48, optimized at the a) wB97X-D/6-31G(d) level of theory employing the CPCM solvation model. b) mPW1k/6-31G(d) level of theory employing the CPCM solvation model. iii) Transition States (TS1, TS_2A and TS_2B) for the trifurcating reaction 63, optimized at the a) B3LYP+D3/def2-TZVP level of theory employing the CPCM solvation model. b) wB97X-D/6-31G(d) level of theory employing the CPCM solvation model. c) mPW1k/6-31G(d) level of theory employing the CPCM solvation model. iv) Transition State (TS1) for reactions 49-62, optimized at the B3LYP+D3/def2-TZVP and ωB97X-D+D3/def2-TZVP level of theory as mentiond in Table S9 and S10. v) Reactive Mode Composition Factor analyses of TS1 for reactions 1-48, calculated at the a) B3LYP+D3/def2-TZVP level of theory employing the CPCM solvation model. b) wB97X-D/6-31G(d) level of theory employing the CPCM solvation model. c) mPW1k/6-31G(d) level of theory employing the CPCM solvation model. d) Employing different methods, as specified in Table S7. vi) Reactive Mode Composition Factor analyses of TS1, TS_2A and TS2B for the trifurcating reaction 63, calculated at the a) B3LYP+D3/def2-TZVP level of theory employing the CPCM solvation model. b) wB97X-D/6-31G(d) level of theory employing the CPCM solvation model. c) mPW1k/6-31G(d) level of theory employing the CPCM solvation model. vii) Reactive Mode Composition Factor analyses of TS1 for reactions 49-62, calculated at the B3LYP+D3/def2-TZVP and ωB97X-D+D3/def2-TZVP level of theory as mentiond in Table S9 and S10. ------------------------------------------------------------------------- i) Transition States (TS1 and TS_AB) and Product Complexes (A and B) for reactions 1-48 ------------------------------------------------------------------------- a) Structures optimized with the B3LYP+D3/def2-TZVP protocol. The CPCM solvation model was used for reactions whose referential data were obtained in solvent, as specified in Table S5. TS1 for reaction 1 38 TS1-rec1-opt.gjf.log H -0.89410 2.59730 -2.71800 H 0.37820 1.96460 2.91140 C -2.49620 0.35010 -1.05280 C -3.03260 -0.82930 -1.60650 H -3.08340 1.25820 -1.02560 C -1.23010 0.36230 -0.50250 H -1.20100 2.47850 3.56810 H -0.19810 3.64520 2.66050 C -2.67980 -2.24030 0.75900 O -0.46440 -0.66620 -0.45480 P -0.49320 1.88840 0.19390 O -1.19770 2.18090 1.55320 O -0.86070 3.12260 -0.69650 O 0.98670 1.61660 0.29280 C -0.48950 2.60170 2.75800 C -0.35080 3.26880 -2.05550 H 0.71350 3.04580 -2.08180 H -0.53530 4.30290 -2.32770 C -3.82890 -1.88810 0.05410 H -3.49790 0.49400 2.42930 C -4.23230 -0.75460 -2.50410 C -4.50430 -0.78600 0.83810 H -4.92630 0.03320 0.25900 H -2.31510 -1.60260 -1.84710 H -4.37540 -2.59340 -0.55390 C -2.42650 -1.29120 1.78310 H -5.34060 -1.22430 1.39980 H -2.04640 -3.08490 0.53090 C -3.43920 -0.37890 1.79660 H -1.54090 -1.27030 2.39760 H -4.66460 -1.73480 -2.69540 H -5.00240 -0.09220 -2.10930 H -3.90530 -0.34650 -3.46570 Cl 1.95160 -2.79180 -0.51460 Sn 1.67560 -0.44920 -0.06490 Cl 3.94020 0.20150 0.38560 Cl 1.16780 -0.80280 2.29250 Cl 1.79950 0.20170 -2.40810 TS_AB for reaction 1 38 TS2-rec1.gjf.out H 0.60030 2.83010 -2.26410 H 0.61780 2.24740 2.79050 C -2.62440 0.26510 -0.59590 C -3.26700 -0.92950 -1.23930 H -3.15460 1.20900 -0.62480 C -1.25360 0.33320 -0.37260 H -0.92760 2.77660 3.51260 H -0.03800 3.87760 2.42260 C -2.91390 -2.39660 0.74720 O -0.46930 -0.66050 -0.47260 P -0.44760 1.90220 0.15820 O -1.05830 2.27880 1.54110 O -0.87560 3.07120 -0.78890 O 1.03300 1.62740 0.15650 C -0.28140 2.84070 2.64350 C -0.44210 3.13030 -2.18250 H -0.57090 4.16390 -2.48630 H -1.07450 2.47590 -2.77980 C -3.98390 -1.76750 -0.06880 H -2.99710 0.62120 2.03420 C -4.27730 -0.54070 -2.31940 C -4.49850 -0.67180 0.88550 H -5.04760 0.13770 0.41280 H -2.49750 -1.56160 -1.68010 H -4.71820 -2.45080 -0.48730 C -2.42180 -1.49020 1.63100 H -5.12660 -1.11000 1.66670 H -2.50840 -3.38040 0.55800 C -3.17570 -0.28710 1.47790 H -1.53410 -1.59510 2.23380 H -4.72100 -1.43340 -2.76140 H -5.08200 0.07430 -1.91240 H -3.78900 0.02490 -3.11380 Cl 1.92190 -2.83020 -0.39480 Sn 1.69810 -0.46490 -0.07980 Cl 3.96010 0.16870 0.38120 Cl 1.11000 -0.67030 2.27860 Cl 1.84210 0.05850 -2.44320 Product A for reaction 1 38 Pa1-opt.gjf.log H 1.00730 2.55850 2.84970 H -0.64530 2.16610 -2.80570 C 2.73670 0.20480 0.30000 C 3.35100 -0.92160 1.18410 H 3.14210 1.18580 0.55190 C 1.27180 0.28820 0.26750 H 0.89710 2.69320 -3.53670 H -0.02770 3.82570 -2.50740 C 3.27940 -2.41460 -0.77740 O 0.52440 -0.66820 0.45020 P 0.41450 1.88530 -0.17040 O 1.01670 2.29840 -1.54060 O 0.86190 3.00200 0.82060 O -1.06010 1.59080 -0.15010 C 0.23880 2.78580 -2.67970 C 0.35490 3.12310 2.18770 H -0.66490 2.75030 2.24410 H 0.39380 4.18160 2.42240 C 4.24210 -1.70100 0.14840 H 3.15880 0.66340 -1.88180 C 4.12630 -0.37180 2.37700 C 4.71500 -0.55740 -0.76950 H 5.25950 0.23530 -0.25590 H 2.56020 -1.57600 1.54870 H 5.00500 -2.31640 0.61910 C 2.70500 -1.49730 -1.56030 H 5.29770 -0.90850 -1.62050 H 3.02440 -3.46270 -0.70840 C 3.28660 -0.15690 -1.18350 H 1.88180 -1.63720 -2.24520 H 4.54880 -1.19080 2.96140 H 4.94650 0.27600 2.06130 H 3.47360 0.20820 3.03230 Cl -1.97780 -2.83480 0.40000 Sn -1.80240 -0.47690 0.06540 Cl -4.03060 0.18840 -0.40860 Cl -1.09020 -0.70890 -2.23600 Cl -1.83950 0.02850 2.41820 Product B for reaction 1 38 Pb1-opt.gjf.log H -0.98310 2.94680 -2.37150 H 1.04970 2.29080 2.87840 C -2.70110 0.89800 -0.72580 C -3.53020 -0.24900 -1.21720 H -3.06090 1.91210 -0.84110 C -1.51970 0.70260 -0.14910 H -0.36250 2.85780 3.81300 H 0.34130 3.90670 2.55180 C -1.71510 -1.77140 -0.19210 O -0.92360 -0.51880 0.05690 P -0.44530 2.00700 0.41790 O -0.80130 2.27100 1.91180 O -0.78100 3.33890 -0.32790 O 0.99180 1.57640 0.20400 C 0.13590 2.88010 2.84960 C -0.38530 3.57280 -1.71180 H 0.67250 3.35220 -1.83530 H -0.58350 4.62300 -1.89910 C -3.21310 -1.51080 -0.40390 H -3.00970 -2.89600 2.71170 C -5.02420 0.08010 -1.24080 C -3.81850 -1.60700 1.01560 H -3.90610 -0.62670 1.49570 H -3.21550 -0.44150 -2.25080 H -3.57270 -2.37540 -0.96640 C -1.66650 -2.56640 1.07610 H -4.81810 -2.04370 1.00610 H -1.22480 -2.21930 -1.05210 C -2.81210 -2.45470 1.74360 H -0.77480 -3.08280 1.39800 H -5.59630 -0.77060 -1.61410 H -5.39200 0.32690 -0.24390 H -5.21770 0.93330 -1.89300 Cl 1.60370 -2.81800 -0.53940 Sn 1.61010 -0.44680 -0.17650 Cl 3.89820 0.13210 -0.35250 Cl 1.49460 -0.70650 2.20760 Cl 0.97040 0.00140 -2.45430 TS1 for reaction 2 24 TS1-rec2-opt.gjf.log C -3.56420 1.80330 0.03730 C -2.49300 1.35190 0.78400 H -4.36730 2.29250 0.56830 H -2.45530 1.28490 1.85680 C -3.18580 -1.52680 -0.49580 C -3.65950 -1.50770 0.77900 H -2.36430 -2.12320 -0.85980 H -3.28340 -2.09080 1.60640 C -3.90760 -0.57420 -1.27250 C -4.79910 0.11470 -0.46070 H -3.75380 -0.39020 -2.32530 H -5.61960 0.70700 -0.83850 C -4.83490 -0.59480 0.87130 H -4.84230 0.04360 1.75380 H -5.75410 -1.19420 0.92000 H -3.40380 2.10710 -0.98490 O -1.29700 0.84390 -1.08710 N -1.37380 0.90090 0.13640 O -0.38500 0.52350 0.89170 Sn 1.59760 -0.03290 0.03170 Cl 2.14270 -0.25950 2.30430 Cl 0.52530 -1.90670 -0.90820 Cl 3.76330 -0.62300 -0.82790 Cl 1.66870 2.16370 -0.81100 TS_AB for reaction 2 24 TS2-rec2.gjf.out C -3.72420 1.51490 -0.07110 C -2.58450 1.05560 0.74960 H -4.33380 2.21270 0.49860 H -2.50350 1.21070 1.81180 C -3.13140 -1.48990 -0.48980 C -3.39740 -1.16650 0.85430 H -2.35380 -2.15270 -0.83320 H -2.86400 -1.56580 1.70500 C -3.90640 -0.67700 -1.27310 C -4.66870 0.26120 -0.42170 H -3.88980 -0.63870 -2.35260 H -5.60600 0.61760 -0.83950 C -4.72650 -0.49440 0.92380 H -4.88430 0.13290 1.79740 H -5.51400 -1.25410 0.89320 H -3.39560 1.99240 -0.99030 O -1.31860 0.69820 -1.09430 N -1.41150 0.78140 0.13150 O -0.38070 0.52770 0.90130 Sn 1.56870 -0.01120 0.03130 Cl 2.20870 -0.08750 2.29270 Cl 0.54460 -1.99390 -0.74250 Cl 3.72270 -0.60570 -0.86870 Cl 1.59590 2.14050 -0.93220 Product A for reaction 2 24 Pa2-opt.gjf.log C -3.97690 1.36530 -0.21730 C -2.85590 0.74270 0.63510 H -4.39650 2.22690 0.30020 H -2.68440 1.24360 1.58240 C -3.39270 -1.43320 -0.46110 C -3.34560 -0.74020 0.88520 H -2.66210 -2.15080 -0.80430 H -2.79870 -1.23270 1.68310 C -4.38470 -0.87870 -1.16160 C -5.01710 0.19700 -0.30150 H -4.63340 -1.06310 -2.19710 H -6.01430 0.52100 -0.58570 C -4.84190 -0.42660 1.10030 H -5.03200 0.27100 1.91800 H -5.42690 -1.33370 1.24440 H -3.62610 1.68610 -1.19430 O -1.38560 0.78450 -1.21110 N -1.50570 0.71530 -0.01520 O -0.55050 0.53870 0.76630 Sn 1.78860 -0.03020 0.01750 Cl 1.98750 -0.12090 2.33520 Cl 0.63260 -1.81100 -0.94690 Cl 3.98820 -0.60680 -0.62780 Cl 1.67180 2.11450 -0.88000 Product B for reaction 2 24 Pb2-opt.gjf.log C -3.27230 1.81220 -0.03960 C -2.12710 1.30400 0.75550 H -3.84430 2.52960 0.54360 H -1.80830 1.67640 1.71700 C -3.59500 -1.68810 -0.17890 C -4.53230 -1.39270 0.71660 H -3.10160 -2.64160 -0.30290 H -4.93150 -2.08760 1.44390 C -3.26410 -0.51330 -1.03580 C -4.15730 0.64290 -0.52120 H -3.34750 -0.69420 -2.10520 H -4.78790 1.00810 -1.32840 C -5.02300 0.02060 0.60770 H -4.93130 0.55450 1.55730 H -6.08330 0.04660 0.34510 H -2.86400 2.33680 -0.91020 O -1.80860 -0.17730 -0.95350 N -1.45760 0.31910 0.27790 O -0.44540 -0.26320 0.84620 Sn 1.61480 -0.04060 0.04890 Cl 2.16190 -0.49310 2.29150 Cl 1.18650 -1.90010 -1.32280 Cl 3.89000 0.25460 -0.66500 Cl 0.93940 2.10790 -0.67550 TS1 for reaction 3 33 TS1-rec3-opt.gjf.log H 4.11280 -1.88460 -1.48630 H 3.05800 1.83140 1.83540 C -0.92280 0.81620 -0.69580 C -2.19910 0.53160 -1.22940 H -0.69800 1.77420 -0.24850 C 0.09130 -0.17590 -0.75990 H 2.82080 3.30320 0.85360 H 3.93870 2.03300 0.29520 C -2.46660 -1.65650 0.34580 O -0.05750 -1.29110 -1.28130 P 1.69160 0.06560 0.12920 O 1.90060 1.64590 0.10810 O 2.81890 -0.42890 -0.88630 O 1.75000 -0.57840 1.45470 C 3.00400 2.23150 0.82210 C 3.14960 -1.82810 -0.98280 H 3.22170 -2.26860 0.01200 H 2.38550 -2.34360 -1.56400 C -3.16000 -0.43690 0.15600 H -0.83250 0.23590 2.49420 C -3.11640 1.68310 -1.57910 C -2.82600 0.41010 1.37580 H -3.58370 0.21210 2.14670 H -2.19390 -0.26590 -1.96430 H -4.15790 -0.43500 -0.26600 C -1.45870 -1.48260 1.30380 H -2.79880 1.48490 1.21800 H -2.61480 -2.54940 -0.24280 C -1.53330 -0.20380 1.80140 H -0.66770 -2.18350 1.51870 H -4.13330 1.34840 -1.78810 H -3.15710 2.42980 -0.78470 H -2.74200 2.18130 -2.47660 TS_AB for reaction 3 33 TS2-rec3.gjf.out H 3.95590 -1.95260 -1.60700 H 3.14990 1.76790 1.81460 C -0.91890 0.90740 -0.62230 C -2.25890 0.56480 -1.10950 H -0.68990 1.88230 -0.21700 C 0.05540 -0.08130 -0.71380 H 2.95830 3.25900 0.85210 H 4.00890 1.94750 0.25980 C -2.22680 -1.66590 0.18590 O -0.19190 -1.22630 -1.18300 P 1.67840 0.08180 0.11670 O 1.95280 1.65160 0.10890 O 2.76190 -0.44640 -0.93160 O 1.74870 -0.58340 1.43200 C 3.09370 2.18060 0.80650 C 3.02690 -1.85720 -1.04820 H 3.13780 -2.30360 -0.05950 H 2.21000 -2.34040 -1.58430 C -2.99380 -0.42530 -0.01550 H -0.95710 0.15330 2.60060 C -3.15730 1.76010 -1.41270 C -2.86970 0.28230 1.34960 H -3.68310 -0.04760 2.00770 H -2.17010 -0.07060 -1.99150 H -4.00500 -0.58360 -0.38930 C -1.39070 -1.53590 1.28620 H -2.90060 1.36760 1.30710 H -2.30280 -2.53530 -0.44720 C -1.57860 -0.28430 1.83360 H -0.59950 -2.21750 1.55420 H -4.15780 1.43970 -1.71030 H -3.25760 2.42860 -0.55600 H -2.73310 2.34150 -2.23280 Product A for reaction 3 33 Pa3-opt.gjf.log H -4.40460 -2.14560 0.03150 H -2.87360 2.69470 -0.27520 C 1.06460 0.10100 0.56200 C 2.38860 -0.68320 0.78150 H 0.83600 0.74300 1.41960 C -0.15810 -0.74790 0.34100 H -2.47210 3.18400 1.39340 H -3.74630 1.97090 1.10660 C 2.76080 -0.51180 -1.65230 O -0.18650 -1.95570 0.37870 P -1.74800 0.11270 -0.13290 O -1.77250 1.34230 0.87390 O -2.91750 -0.80640 0.42610 O -1.82450 0.42210 -1.56960 C -2.78840 2.35980 0.75890 C -3.40330 -1.93220 -0.33610 H -3.43920 -1.68370 -1.39670 H -2.74880 -2.78720 -0.17110 C 3.31920 -0.05400 -0.31600 H 0.68100 1.85870 -0.80060 C 2.93770 -0.55910 2.20000 C 2.84450 1.41390 -0.31090 H 3.32090 2.01770 -1.08330 H 2.22470 -1.73840 0.56510 H 4.37840 -0.23880 -0.14680 C 1.61460 0.13810 -1.85990 H 2.94650 1.91070 0.65590 H 3.17180 -1.31610 -2.24640 C 1.39130 1.04810 -0.66610 H 0.88720 -0.01900 -2.64250 H 3.87430 -1.11160 2.30080 H 3.13210 0.48120 2.47140 H 2.23130 -0.96590 2.92700 Product B for reaction 3 33 Pb3-opt.gjf.log H 3.63180 -2.09870 -1.82380 H 3.48840 1.35890 1.93800 C -0.67060 1.31760 -0.41810 C -2.08380 1.23110 -0.92430 H -0.26150 2.24460 -0.04280 C 0.07060 0.21140 -0.41980 H 3.43920 2.94700 1.12330 H 4.30480 1.58650 0.36590 C -1.80580 -1.29900 -0.64370 O -0.40040 -0.97890 -0.90710 P 1.74570 0.03070 0.21440 O 2.22430 1.54420 0.28750 O 2.60560 -0.53950 -1.00700 O 1.87040 -0.76300 1.44580 C 3.44500 1.86940 0.97560 C 2.75660 -1.95870 -1.19230 H 2.90250 -2.45370 -0.23230 H 1.87170 -2.36150 -1.68630 C -2.71400 -0.06900 -0.38570 H -2.68270 -1.80500 2.58900 C -2.91400 2.47360 -0.60890 C -2.99900 -0.08130 1.13910 H -4.05660 0.09210 1.35320 H -2.03710 1.12530 -2.01670 H -3.65540 -0.24410 -0.91140 C -1.90800 -2.10470 0.61800 H -2.44120 0.69360 1.67310 H -2.10090 -1.84780 -1.53810 C -2.53780 -1.44100 1.57970 H -1.44560 -3.07720 0.71280 H -3.93000 2.37350 -0.99670 H -2.98000 2.64690 0.46670 H -2.46610 3.36040 -1.06150 TS1 for reaction 4 19 TS1-rec4-opt.gjf.log C 0.13410 1.64600 0.08470 C -0.71110 0.82610 -0.66040 H 0.59550 2.46970 -0.44480 H -0.83970 0.86510 -1.72780 C 0.78970 -1.43490 0.44270 C 0.89300 -1.07530 -0.88700 H 0.22900 -2.27450 0.82440 H 0.50740 -1.63850 -1.72350 C 1.38150 -0.43950 1.22820 C 1.81520 0.61190 0.39760 H 1.37270 -0.41470 2.30780 H 2.50310 1.37320 0.74240 C 1.90000 0.02650 -0.99970 H 1.74570 0.72440 -1.81950 H 2.89620 -0.41960 -1.12450 H -0.15200 1.85720 1.10420 O -1.69090 0.00290 1.23060 O -2.56100 -0.50240 -0.70000 N -1.72260 0.06990 -0.00290 TS_AB for reaction 4 19 TS2-rec4.gjf.out C 0.20800 1.66220 0.06650 C -0.76070 0.93270 -0.73890 H 0.66400 2.47460 -0.49770 H -0.92090 1.04020 -1.79760 C 0.72520 -1.54200 0.30300 C 1.14070 -1.10340 -0.93140 H 0.20950 -2.46770 0.50640 H 1.00830 -1.63790 -1.86130 C 0.88780 -0.50540 1.22420 C 1.42350 0.68560 0.53850 H 0.71960 -0.57460 2.28630 H 2.10520 1.28390 1.14050 C 1.99240 0.11120 -0.77480 H 1.95940 0.80140 -1.61600 H 3.03630 -0.19110 -0.62980 H -0.23270 2.04850 0.98380 O -1.38020 -0.05210 1.16480 O -2.49280 -0.55640 -0.66880 N -1.60950 0.09210 -0.08640 Product A for reaction 4 19 Pa4-opt.gjf.log C 0.48520 0.99870 -1.05660 C -0.41190 -0.22210 -0.77760 H 0.65520 1.10440 -2.12850 H -0.71360 -0.75530 -1.67560 C 0.69920 -0.40050 1.43070 C 0.47800 -1.14560 0.12680 H 0.18890 -0.62160 2.35660 H 0.10350 -2.16230 0.19530 C 1.48930 0.64100 1.16730 C 1.81020 0.61590 -0.31480 H 1.75920 1.44050 1.84250 H 2.67650 1.19100 -0.63240 C 1.83590 -0.90780 -0.56710 H 1.84140 -1.17520 -1.62650 H 2.65260 -1.41540 -0.05500 H 0.04430 1.91900 -0.68410 O -1.92970 1.18010 0.37710 O -2.49980 -0.86920 -0.00950 N -1.72680 0.07300 -0.08360 Product B for reaction 4 19 Pb4-opt.gjf.log C -0.10710 1.78910 0.19700 C -1.12340 1.06810 -0.62510 H 0.26640 2.65220 -0.35430 H -1.51830 1.40800 -1.56930 C 0.99460 -1.53600 0.10480 C 1.81040 -0.99730 -0.79300 H 0.71510 -2.57810 0.17190 H 2.32000 -1.54790 -1.57380 C 0.43610 -0.51030 1.04410 C 1.04590 0.84140 0.57270 H 0.65220 -0.73010 2.09090 H 1.62620 1.29000 1.37880 C 1.97130 0.48650 -0.62210 H 1.69770 1.02360 -1.53560 H 3.01130 0.75180 -0.41170 H -0.57100 2.16620 1.11470 O -1.02000 -0.49700 1.05890 O -2.39910 -0.84390 -0.69560 N -1.57330 -0.07980 -0.21250 TS1 for reaction 5 23 TS1-rec5-opt.gjf.log H -3.51110 -0.55370 -1.07590 C -2.46840 -0.79450 -0.91510 C 0.43380 1.02140 -0.21060 C -0.65850 -1.41450 0.64550 C 0.36220 -1.25120 -0.25150 C -2.03080 -1.18820 0.30240 C -0.70420 1.54810 -0.77060 C 1.85750 0.88590 -0.60230 O 2.50600 -0.13910 0.14250 C 1.81410 -1.40760 0.08320 H 0.13560 1.11120 2.21400 C -1.27850 1.79210 0.59970 H -1.82940 -0.76550 -1.78540 C -0.19120 1.27730 1.20020 H -0.42310 -1.63640 1.67990 H 0.12980 -1.22660 -1.30730 H -2.74860 -1.24830 1.11370 H -0.98930 1.82320 -1.77400 H 2.40240 1.80090 -0.34850 H -2.22620 2.17420 0.95190 H 1.94190 0.72590 -1.68550 H 2.30510 -2.03310 -0.67090 H 1.94870 -1.87150 1.06170 TS_AB for reaction 5 23 TS2-rec5.gjf.out H -3.35230 -0.30850 -1.31730 C -2.33810 -0.57960 -1.05330 C 0.37870 0.59640 -0.14760 C -0.75710 -1.29790 0.64500 C 0.37510 -0.95090 -0.26360 C -2.06060 -1.13970 0.16810 C -0.78410 1.44140 -0.61810 C 1.81420 0.99150 -0.45830 O 2.61080 -0.19440 -0.28580 C 1.78620 -1.24670 0.23370 H 0.16330 0.72730 2.24490 C -1.17060 1.72400 0.68600 H -1.62620 -0.58360 -1.86440 C -0.23630 0.85060 1.24920 H -0.56960 -1.83560 1.56490 H 0.25820 -1.30660 -1.29000 H -2.87610 -1.29420 0.86810 H -1.04100 1.84370 -1.58620 H 2.16750 1.78170 0.21080 H -1.98210 2.30870 1.09820 H 1.92340 1.33060 -1.49230 H 2.18440 -2.19480 -0.12780 H 1.81970 -1.24780 1.33090 Product A for reaction 5 23 Pa5-opt.gjf.log H 3.14210 -0.15710 -0.81930 C 2.10660 0.18770 -0.85380 C -0.27060 -0.54990 -0.11570 C 0.66220 1.72150 0.44130 C -0.47860 0.97620 -0.17360 C 1.89420 1.33870 0.10270 C 1.15710 -1.00400 -0.58170 C -1.58520 -1.00400 -0.72770 O -2.56770 -0.08360 -0.19460 C -1.90310 1.08730 0.33700 H -0.45120 -1.25830 2.15460 C 1.28010 -1.61730 0.80190 H 1.93160 0.53460 -1.88010 C 0.09100 -1.18290 1.22010 H 0.48470 2.54130 1.12810 H -0.50120 1.22430 -1.24510 H 2.76350 1.84340 0.50820 H 1.17600 -1.70590 -1.41840 H -1.87570 -2.01580 -0.44270 H 2.08580 -2.16520 1.27460 H -1.56520 -0.93330 -1.82140 H -2.42960 1.97550 -0.01630 H -1.94200 1.06570 1.43210 Product B for reaction 5 23 Pb5-opt.gjf.log H -3.98140 -1.06770 -0.87060 C -2.90820 -1.04600 -0.72720 C 0.75750 0.67880 -0.11590 C -0.92530 -0.49180 0.73690 C 0.16240 -0.75560 -0.33470 C -2.37430 -0.58080 0.39740 C 0.11900 1.80310 -0.88470 C 2.25010 0.47580 0.09930 O 2.51720 -0.89250 -0.24420 C 1.34000 -1.64740 0.06540 H -0.08870 1.22350 2.00250 C -0.83160 2.02760 0.03290 H -2.30190 -1.42420 -1.54110 C -0.34050 0.95570 0.97820 H -0.74200 -1.09730 1.62900 H -0.17890 -0.96780 -1.34530 H -3.03860 -0.21380 1.17740 H 0.30930 2.19830 -1.87600 H 2.53020 0.66670 1.14290 H -1.70930 2.66090 0.04960 H 2.86180 1.10420 -0.54870 H 1.39270 -2.58290 -0.49050 H 1.31480 -1.87670 1.13900 TS1 for reaction 6 25 TS1-rec6-opt.gjf.log H -3.40940 -0.50850 -1.07270 C -2.37520 -0.78610 -0.91540 C 0.32850 1.01050 -0.22460 C -0.59770 -1.49280 0.62890 C 0.42570 -1.25500 -0.25720 C -1.95840 -1.24890 0.29510 C -0.88200 1.43360 -0.74610 C 1.75260 1.02940 -0.66280 C 1.89180 -1.38940 0.04490 H 0.10950 1.10650 2.20470 C -1.40240 1.68180 0.64440 H -1.75240 -0.81510 -1.79640 C -0.25390 1.25860 1.20030 H -0.35950 -1.75770 1.65320 H 0.18350 -1.20290 -1.31000 H -2.68200 -1.31280 1.10080 H -1.19710 1.73780 -1.73230 H 2.16700 2.03190 -0.49750 H -2.36090 1.99420 1.03510 H 1.81520 0.82780 -1.73610 H 2.36930 -1.95980 -0.75600 H 2.04780 -1.94310 0.97310 C 2.55660 0.00810 0.14580 H 2.55710 0.32570 1.19180 H 3.59870 -0.02350 -0.17690 TS_AB for reaction 6 25 TS2-rec6.gjf.out H -3.34190 -0.34300 -1.38020 C -2.33150 -0.60110 -1.08930 C 0.36400 0.60740 -0.13100 C -0.78270 -1.29460 0.64800 C 0.37530 -0.94470 -0.22950 C -2.07690 -1.15320 0.14110 C -0.81110 1.42970 -0.62450 C 1.80320 1.07470 -0.40490 C 1.77520 -1.27450 0.29880 H 0.08510 0.73700 2.25720 C -1.22900 1.71150 0.66850 H -1.59880 -0.60150 -1.88170 C -0.29360 0.85110 1.25170 H -0.61400 -1.83130 1.57280 H 0.27520 -1.30690 -1.25760 H -2.90790 -1.31200 0.82220 H -1.05460 1.83050 -1.59740 H 2.10360 1.81750 0.33690 H -2.05820 2.28440 1.06300 H 1.87580 1.55290 -1.38350 H 2.08630 -2.29300 0.06140 H 1.78660 -1.17420 1.38840 C 2.67510 -0.20480 -0.33990 H 3.60240 -0.05400 0.21400 H 2.95180 -0.51610 -1.35010 Product A for reaction 6 25 Pa6-opt.gjf.log H 3.17730 -0.21780 -0.78600 C 2.14760 0.14270 -0.84310 C -0.26110 -0.54350 -0.12780 C 0.71230 1.72390 0.40410 C -0.45130 0.98600 -0.18030 C 1.94180 1.32000 0.08120 C 1.17300 -1.02190 -0.55560 C -1.55830 -1.02730 -0.77660 C -1.86660 1.16260 0.37090 H -0.49380 -1.22930 2.14910 C 1.26330 -1.61320 0.83950 H 1.99360 0.46750 -1.88020 C 0.06750 -1.16600 1.22420 H 0.54840 2.56620 1.06800 H -0.48460 1.22950 -1.25390 H 2.81510 1.82780 0.47540 H 1.19150 -1.74420 -1.37580 H -1.76860 -2.07800 -0.57380 H 2.05290 -2.16230 1.33890 H -1.49270 -0.90700 -1.86110 H -2.32010 2.10920 0.07400 H -1.84370 1.14160 1.46340 C -2.63760 -0.07260 -0.18610 H -3.19860 -0.56620 0.60840 H -3.36020 0.21910 -0.94890 Product B for reaction 6 25 Pb6-opt.gjf.log H -3.98260 -1.15200 -0.86490 C -2.91090 -1.10300 -0.71630 C 0.74920 0.70150 -0.08750 C -0.94680 -0.47130 0.74190 C 0.16030 -0.74180 -0.30930 C -2.39210 -0.60140 0.40030 C 0.11770 1.79540 -0.90860 C 2.24460 0.55240 0.19540 C 1.30930 -1.68550 0.07680 H -0.18640 1.29590 1.98220 C -0.87140 2.02740 -0.03470 H -2.29070 -1.48500 -1.51810 C -0.39540 0.99160 0.95780 H -0.75490 -1.04880 1.65100 H -0.18680 -0.93410 -1.32370 H -3.06970 -0.23270 1.16860 H 0.33450 2.16860 -1.90390 H 2.43940 0.66490 1.26550 H -1.76130 2.64380 -0.06950 H 2.84130 1.30420 -0.32330 H 1.26340 -2.64440 -0.44200 H 1.28550 -1.89400 1.15060 C 2.57700 -0.88290 -0.25750 H 3.47390 -1.28510 0.21700 H 2.74500 -0.89570 -1.33870 TS1 for reaction 7 26 TS1-rec7-opt.gjf.log H 3.47880 0.50250 -1.39990 C 2.47030 0.78810 -1.13040 C -0.02240 -1.11520 -0.11700 C 0.88670 1.56990 0.58140 C -0.24260 1.34260 -0.14900 C 2.20040 1.30200 0.09910 C 1.21240 -1.41080 -0.64750 C -1.39880 -1.41730 -0.59760 O -2.44900 -0.75040 0.09790 C -1.63140 1.56630 0.36370 H 0.21630 -1.07360 2.29860 C 1.78460 -1.52960 0.75880 H 1.74740 0.79020 -1.93210 C 0.59400 -1.23070 1.29970 H 0.78410 1.85850 1.62220 H -0.16280 1.21390 -1.22160 H 3.01360 1.39520 0.81060 H 1.52350 -1.78380 -1.61160 H -1.59910 -2.48260 -0.43380 H 2.77650 -1.70700 1.14890 H -1.46620 -1.22910 -1.67760 H -3.65110 0.86160 0.11490 H -1.95460 2.58650 0.11720 H -1.65780 1.47860 1.45290 C -2.65320 0.61330 -0.24940 H -2.65680 0.72140 -1.34300 TS_AB for reaction 7 26 TS2-rec7.gjf.out H -3.61100 -0.36220 -1.37110 C -2.59610 -0.61170 -1.08810 C 0.11150 0.60620 -0.12640 C -1.02300 -1.28240 0.63210 C 0.14070 -0.94100 -0.25640 C -2.32500 -1.16090 0.13620 C -1.10610 1.40870 -0.58940 C 1.42420 1.28870 -0.48660 O 2.57060 0.66140 0.07700 C 1.46970 -1.48140 0.28670 H -0.12830 0.69410 2.26220 C -1.48580 1.67650 0.71260 H -1.86790 -0.59590 -1.88460 C -0.52990 0.80990 1.26590 H -0.84260 -1.84880 1.53690 H 0.01990 -1.27640 -1.29080 H -3.14660 -1.32990 0.82630 H -1.37180 1.82120 -1.55120 H 1.42790 2.31760 -0.12530 H -2.30600 2.24220 1.13470 H 1.51910 1.30630 -1.58320 H 3.59530 -1.08430 0.12970 H 1.55910 -2.54620 0.05750 H 1.49290 -1.38100 1.37580 C 2.65340 -0.71800 -0.27950 H 2.69380 -0.81660 -1.37430 Product A for reaction 7 26 Pa7-opt.gjf.log H 3.42450 -0.27150 -0.78170 C 2.39950 0.09730 -0.86300 C -0.02350 -0.53060 -0.07930 C 0.98440 1.74870 0.30480 C -0.22160 0.99620 -0.18310 C 2.20630 1.33270 -0.02110 C 1.41580 -1.02700 -0.49070 C -1.20730 -1.20920 -0.75800 O -2.43070 -0.84930 -0.11480 C -1.55160 1.36800 0.47450 H -0.26010 -1.14040 2.21540 C 1.50720 -1.55410 0.92910 H 2.24850 0.35220 -1.91940 C 0.30710 -1.10280 1.29410 H 0.83630 2.63990 0.90630 H -0.32080 1.20910 -1.25920 H 3.08300 1.87790 0.31010 H 1.41540 -1.79740 -1.26720 H -1.13140 -2.29500 -0.68780 H 2.29430 -2.08990 1.44600 H -1.24530 -0.93030 -1.82140 H -3.62280 0.71040 0.37150 H -1.76110 2.43410 0.35110 H -1.50540 1.16490 1.54820 C -2.68110 0.55730 -0.15610 H -2.81930 0.87070 -1.20130 Product B for reaction 7 26 Pb7-opt.gjf.log H 4.15070 -1.38780 0.74280 C 3.08010 -1.26090 0.64000 C -0.42670 0.80330 0.17710 C 1.10480 -0.50170 -0.73850 C 0.02190 -0.69360 0.36260 C 2.55130 -0.72850 -0.45690 C 0.40810 1.80420 0.94530 C -1.90790 1.09230 0.08060 O -2.67220 0.01890 -0.46050 C -1.06470 -1.72510 0.01180 H 0.38820 1.27750 -1.98310 C 1.29820 1.98450 -0.03710 H 2.46910 -1.59180 1.47130 C 0.64490 0.98990 -0.96510 H 0.83680 -1.08160 -1.62570 H 0.40580 -0.88600 1.36360 H 3.21850 -0.41490 -1.25790 H 0.33340 2.16340 1.96560 H -2.08840 1.96180 -0.55470 H 2.22550 2.53980 -0.10390 H -2.28620 1.32570 1.08780 H -3.22250 -1.89180 -0.06140 H -0.90830 -2.65140 0.57010 H -1.01360 -1.98010 -1.04950 C -2.46180 -1.18680 0.27560 H -2.62100 -0.99860 1.34700 TS1 for reaction 8 28 TS1-rec8-opt.gjf.log H 3.46110 0.42560 -1.40970 C 2.45800 0.73350 -1.14440 C 0.02080 -1.15650 -0.12340 C 0.89670 1.60430 0.54000 C -0.24130 1.35520 -0.16790 C 2.20510 1.30570 0.06620 C 1.28700 -1.40490 -0.60540 C -1.33680 -1.47630 -0.65260 C -1.62180 1.60810 0.35950 H 0.17690 -1.03170 2.29560 C 1.81420 -1.46520 0.82790 H 1.73800 0.74110 -1.94860 C 0.59060 -1.20820 1.31350 H 0.80300 1.93310 1.57030 H -0.17640 1.17000 -1.23290 H 3.02280 1.41380 0.77020 H 1.63550 -1.82230 -1.53870 H -1.47540 -2.56230 -0.55300 H 2.79770 -1.58100 1.26000 H -1.36230 -1.26690 -1.72730 H -3.66900 1.01830 0.12630 H -1.89690 2.64960 0.14770 H -1.62610 1.50670 1.44960 C -2.69320 0.69860 -0.24940 H -2.71760 0.84820 -1.33510 C -2.52030 -0.79240 0.04570 H -3.43270 -1.31130 -0.26030 H -2.43200 -0.94130 1.12760 TS_AB for reaction 8 28 TS2-rec8.gjf.out H -3.63860 -0.36400 -1.36400 C -2.62140 -0.60730 -1.08350 C 0.09870 0.62190 -0.13580 C -1.03880 -1.26970 0.63020 C 0.12590 -0.92730 -0.26090 C -2.34310 -1.15860 0.13870 C -1.13980 1.40710 -0.58690 C 1.40150 1.32990 -0.51350 C 1.43870 -1.50700 0.28620 H -0.14040 0.70060 2.25810 C -1.51240 1.67260 0.71580 H -1.89500 -0.58720 -1.88160 C -0.54400 0.81370 1.26160 H -0.85450 -1.84250 1.53070 H 0.00060 -1.26370 -1.29530 H -3.16200 -1.33420 0.83060 H -1.41230 1.82250 -1.54600 H 1.34980 2.37280 -0.19040 H -2.33590 2.22870 1.14470 H 1.46250 1.34340 -1.60850 H 3.58140 -1.30270 0.09450 H 1.45140 -2.58420 0.09940 H 1.45790 -1.38130 1.37480 C 2.67620 -0.83160 -0.29700 H 2.69540 -0.96210 -1.38530 C 2.65890 0.65900 0.03980 H 3.54600 1.15870 -0.35830 H 2.69080 0.77930 1.12850 Product A for reaction 8 28 Pa8-opt.gjf.log H 3.45340 -0.29870 -0.76400 C 2.43030 0.07330 -0.85920 C -0.01430 -0.54380 -0.08890 C 1.01260 1.73830 0.28100 C -0.20290 0.98790 -0.19070 C 2.23550 1.32150 -0.03890 C 1.43780 -1.03610 -0.47410 C -1.18230 -1.24050 -0.79060 C -1.51370 1.40680 0.48250 H -0.26670 -1.13860 2.21450 C 1.51660 -1.54310 0.95290 H 2.28970 0.31130 -1.92140 C 0.30670 -1.10180 1.29630 H 0.86810 2.63980 0.86870 H -0.31130 1.19850 -1.26630 H 3.11080 1.87480 0.28350 H 1.43920 -1.82080 -1.23630 H -1.04970 -2.32480 -0.74150 H 2.30230 -2.06260 1.48900 H -1.17880 -0.96400 -1.85110 H -3.63010 0.94670 0.37640 H -1.64160 2.49010 0.40340 H -1.45980 1.17390 1.55170 C -2.70820 0.68470 -0.14930 H -2.82470 1.03450 -1.18150 C -2.51890 -0.83660 -0.15640 H -3.34640 -1.31580 -0.68590 H -2.55080 -1.20810 0.87360 Product B for reaction 8 28 Pb8-opt.gjf.log H -4.15620 -1.45350 -0.67160 C -3.08680 -1.30360 -0.58840 C 0.41480 0.83130 -0.19200 C -1.10370 -0.48110 0.74080 C -0.03280 -0.67040 -0.37340 C -2.55030 -0.74030 0.48940 C -0.44310 1.80440 -0.97390 C 1.89330 1.15940 -0.08250 C 1.02980 -1.74010 -0.05690 H -0.41760 1.32350 1.96190 C -1.33490 1.98870 0.00530 H -2.48200 -1.63790 -1.42290 C -0.66650 1.01720 0.94680 H -0.80920 -1.04560 1.63000 H -0.43940 -0.84700 -1.36900 H -3.21080 -0.42490 1.29560 H -0.37340 2.15020 -2.00000 H 2.01820 2.06360 0.52130 H -2.26830 2.53490 0.06650 H 2.25420 1.40920 -1.08770 H 3.16140 -2.06240 -0.04170 H 0.80850 -2.65130 -0.61820 H 0.97080 -2.01160 1.00170 C 2.46080 -1.27340 -0.32680 H 2.60870 -1.09040 -1.39750 C 2.75060 0.01130 0.45150 H 3.80730 0.28010 0.37770 H 2.54080 -0.15740 1.51400 TS1 for reaction 9 32 TS1-rec9-opt.gjf.log C -0.85970 -0.74340 0.21440 C 0.07360 -1.47550 -0.51060 C 1.20470 -1.81390 0.45920 C 0.92500 -1.00470 1.65890 C -0.30420 -0.45000 1.51970 O 2.11650 -2.58520 0.25420 C -2.17720 -0.38300 -0.28850 O -2.53160 -0.50780 -1.44320 O -2.97940 0.12450 0.67890 C -4.28690 0.52720 0.25000 C 1.25000 -0.20360 -1.66630 C 1.86780 0.67600 -0.78220 C 1.13000 1.76750 -0.19500 C -0.16820 1.99450 -0.51410 H -0.73280 2.76330 -0.00290 C 1.79620 2.61020 0.86420 C 3.31120 0.44960 -0.42470 H 1.85910 -0.97010 -2.12800 H -0.17990 -2.11090 -1.34580 H -0.82170 0.15190 2.25170 H 1.58330 -0.95070 2.51140 H -4.78670 0.89940 1.14060 H -4.21910 1.31030 -0.50620 H -4.83220 -0.31820 -0.16960 H -0.67640 1.49600 -1.32370 H 0.38790 0.10010 -2.24220 H 3.52460 0.65640 0.62240 H 3.60530 -0.57810 -0.63400 H 3.95110 1.10920 -1.02150 H 1.13660 3.40920 1.19950 H 2.06830 2.00660 1.73310 H 2.71460 3.06620 0.48770 TS_AB for reaction 9 32 TS2-rec9.gjf.out C -0.87960 -0.68850 0.26700 C 0.11270 -1.43810 -0.52960 C 1.20320 -1.76610 0.51210 C 1.05260 -0.68100 1.47930 C -0.28570 -0.25790 1.43450 O 2.04860 -2.62830 0.43060 C -2.21530 -0.38260 -0.22400 O -2.58230 -0.58840 -1.36330 O -3.01000 0.17470 0.71940 C -4.32680 0.53740 0.28330 C 1.00390 -0.48200 -1.45340 C 1.77970 0.46380 -0.59650 C 1.20810 1.73730 -0.24760 C -0.03060 2.08990 -0.66520 H -0.48170 3.01440 -0.32810 C 1.97980 2.66030 0.66420 C 3.25780 0.23800 -0.50390 H 1.68270 -1.14080 -1.99370 H -0.27160 -2.26060 -1.12520 H -0.76630 0.38530 2.15620 H 1.75770 -0.49210 2.27470 H -4.82120 0.95380 1.15730 H -4.27710 1.27720 -0.51660 H -4.86650 -0.33680 -0.08110 H -0.60330 1.51660 -1.37630 H 0.35040 0.00560 -2.17260 H 3.72000 0.77660 0.32010 H 3.48760 -0.82390 -0.40160 H 3.73210 0.58030 -1.43270 H 1.38570 3.53510 0.92460 H 2.26270 2.15240 1.58920 H 2.89970 3.01090 0.19130 Product A for reaction 9 32 Pa9-opt.gjf.log C 0.65290 0.06940 0.09440 C -0.27580 1.06150 -0.63770 C -0.88790 1.91750 0.48040 C -0.23830 1.53170 1.74760 C 0.60740 0.52310 1.53710 O -1.76200 2.73960 0.32900 C 2.07910 0.08990 -0.44850 O 2.42010 0.56070 -1.50200 O 2.92460 -0.54260 0.38860 C 4.29070 -0.63840 -0.05210 C -1.37740 0.38440 -1.46080 C -2.10720 -0.65280 -0.63390 C -1.36470 -1.50600 0.08100 C 0.13870 -1.40140 -0.03890 H 0.63950 -2.01980 0.70700 C -1.87010 -2.58640 0.99170 C -3.60450 -0.59210 -0.67830 H -2.06650 1.15480 -1.80880 H 0.31120 1.72060 -1.27910 H 1.20890 0.02990 2.28860 H -0.46160 2.00860 2.69120 H 4.81650 -1.16760 0.73790 H 4.34940 -1.18990 -0.99010 H 4.71360 0.35520 -0.19760 H 0.45550 -1.77800 -1.01870 H -0.93180 -0.07410 -2.35060 H -4.09010 -1.36910 -0.09170 H -3.95010 0.38020 -0.31400 H -3.95680 -0.68030 -1.71110 H -1.48820 -3.56480 0.68200 H -1.51240 -2.42160 2.01360 H -2.95560 -2.64790 1.02430 Product B for reaction 9 32 Pb9-opt.gjf.log C -1.05550 0.42400 -0.10730 C -0.19880 1.35430 0.71380 C 0.65690 1.90970 -0.43830 C 1.05760 0.53790 -1.03150 C -0.31850 -0.05020 -1.12880 O 0.95120 3.02000 -0.75700 C -2.44580 0.10460 0.24190 O -3.01420 0.53760 1.21760 O -3.02010 -0.73230 -0.64630 C -4.38050 -1.09680 -0.36570 C 0.89130 0.49140 1.41780 C 1.78950 -0.05600 0.24910 C 1.91950 -1.57360 0.17650 C 1.75630 -2.36940 1.23030 H 1.91740 -3.43740 1.15150 C 2.33220 -2.14660 -1.15570 C 3.20310 0.55440 0.33930 H 1.47840 1.10550 2.10110 H -0.72330 2.06300 1.34480 H -0.65240 -0.74970 -1.87980 H 1.66380 0.55100 -1.93150 H -4.67660 -1.76410 -1.17060 H -4.45010 -1.60250 0.59750 H -5.01730 -0.21230 -0.34670 H 1.47080 -2.00220 2.20620 H 0.41740 -0.29600 1.99600 H 3.82730 0.24370 -0.49920 H 3.16240 1.64530 0.33490 H 3.68760 0.23230 1.26170 H 2.54470 -3.21210 -1.07650 H 1.54600 -2.01690 -1.90340 H 3.22390 -1.65300 -1.54920 TS1 for reaction 10 32 TS1-rec10-opt.gjf.log C -2.46990 -1.19280 -0.53760 C -2.10420 -0.03280 0.39940 C -1.19880 0.75990 -0.31480 C -0.78690 0.04510 -1.49070 C -1.44970 -1.13950 -1.59850 C -1.16960 -1.19410 1.69510 C -0.23380 -1.95290 0.99210 C 1.06040 -1.47820 0.60820 H -0.02440 0.41050 -2.16230 O -3.39960 -1.95350 -0.39800 H -0.50870 -2.95160 0.67610 H -2.04410 -1.71190 2.06770 H -0.83000 -0.37850 2.32080 C -0.70870 2.04750 0.14930 H -2.82230 0.38140 1.09280 H -1.34200 -1.88860 -2.36660 O 0.02130 2.69300 -0.79150 O -0.90520 2.50000 1.26000 C 0.57550 3.95190 -0.38950 H 1.12270 4.32150 -1.25290 H -0.21410 4.64930 -0.10930 H 1.24560 3.82290 0.46140 C 1.91300 -2.29870 -0.16340 C 3.13020 -1.83410 -0.61300 C 3.53780 -0.52910 -0.31440 C 2.72200 0.29070 0.45180 C 1.49910 -0.17490 0.91940 H 1.58750 -3.30100 -0.41490 H 3.76920 -2.47690 -1.20510 H 4.49140 -0.16460 -0.67430 H 3.03790 1.29700 0.69510 H 0.90010 0.46730 1.54760 TS_AB for reaction 10 32 TS2-rec10.gjf.out C -1.73370 -1.88770 0.70770 C -0.70120 -1.69680 -0.42910 C 0.37460 -0.89300 0.20730 C -0.04590 -0.55680 1.53560 C -1.28330 -1.04450 1.81560 C -1.49580 -1.00950 -1.62660 C -2.07410 0.26020 -1.16080 C -1.26410 1.29020 -0.74560 H 0.56490 0.03190 2.20470 O -2.71950 -2.59010 0.63810 H -3.14380 0.32900 -1.00490 H -2.26200 -1.71350 -1.94360 H -0.77620 -0.87890 -2.43820 C 1.75890 -1.00930 -0.23120 H -0.32860 -2.64520 -0.81470 H -1.84540 -0.90560 2.72680 O 2.63830 -0.52360 0.67960 O 2.10240 -1.44670 -1.31130 C 4.01640 -0.54940 0.28400 H 4.56980 -0.12960 1.12010 H 4.34060 -1.57080 0.08470 H 4.17100 0.04740 -0.61580 C -1.77700 2.42140 -0.02450 C -0.93580 3.32210 0.54560 C 0.47860 3.17410 0.41460 C 1.01000 2.13880 -0.29770 C 0.16490 1.15660 -0.87760 H -2.85040 2.51710 0.08590 H -1.33060 4.16030 1.10510 H 1.12970 3.91480 0.86180 H 2.08030 2.05480 -0.42930 H 0.55700 0.57310 -1.69720 Product A for reaction 10 32 Pa10-opt.gjf.log C -0.66740 2.26170 0.62990 C -0.69020 1.33760 -0.59930 C -0.47060 -0.09500 -0.02120 C -0.38360 0.13880 1.46820 C -0.47580 1.42050 1.82040 C 0.38080 1.76890 -1.62200 C 1.74630 1.46260 -1.09340 C 1.98120 0.25340 -0.55690 H -0.22870 -0.68900 2.14670 O -0.77970 3.46470 0.58420 H 2.51450 2.22630 -1.10310 H 0.25260 2.83160 -1.82670 H 0.20040 1.23030 -2.56080 C -1.66040 -0.97010 -0.41480 H -1.67760 1.43130 -1.05620 H -0.41700 1.82540 2.82020 O -2.67160 -0.85940 0.46200 O -1.71680 -1.64330 -1.41230 C -3.87470 -1.57750 0.13120 H -4.56830 -1.37150 0.94140 H -4.27620 -1.22620 -0.81890 H -3.67160 -2.64550 0.05800 C 3.23600 -0.11530 0.06120 C 3.41360 -1.31800 0.63870 C 2.34700 -2.30700 0.64960 C 1.15820 -2.05800 0.09040 C 0.84410 -0.75300 -0.58220 H 4.03110 0.62140 0.06170 H 4.35830 -1.56650 1.10530 H 2.53910 -3.26880 1.11000 H 0.38200 -2.81400 0.07980 H 0.60020 -0.97810 -1.62810 Product B for reaction 10 32 Pb10-opt.gjf.log C 0.86560 2.42510 -0.35340 C 1.33700 1.46210 0.75640 C 1.58880 0.25930 -0.11450 C 0.69870 0.26250 -1.12610 C -0.17870 1.46710 -0.97990 C -0.03680 1.24870 1.46900 C -1.08600 1.30330 0.31010 C -2.07860 0.17100 0.21510 H 0.61160 -0.48540 -1.89890 O 1.15990 3.54860 -0.61860 H -1.65150 2.23350 0.39490 H -0.22080 2.04310 2.19230 H -0.05070 0.30220 2.00520 C 2.61980 -0.74190 0.18880 H 2.15690 1.78100 1.38990 H -0.71330 1.81250 -1.85890 O 2.65400 -1.73610 -0.72240 O 3.35160 -0.69010 1.15010 C 3.64100 -2.75420 -0.49410 H 3.52610 -3.46120 -1.31130 H 4.64220 -2.32320 -0.49750 H 3.47110 -3.24410 0.46480 C -3.39430 0.44780 -0.16330 C -4.33160 -0.56820 -0.30600 C -3.96760 -1.88920 -0.07230 C -2.66210 -2.18030 0.30700 C -1.72830 -1.16090 0.45120 H -3.68860 1.47500 -0.34670 H -5.34660 -0.32670 -0.59590 H -4.69520 -2.68360 -0.17940 H -2.36820 -3.20540 0.49560 H -0.71830 -1.41090 0.74520 TS1 for reaction 11 36 TS1-rec11-opt.gjf.log C -2.69640 -0.65190 -0.62180 C -2.14050 0.40290 0.33220 C -1.02430 0.94780 -0.29490 C -0.73330 0.16920 -1.48170 C -1.64860 -0.81540 -1.65150 C -1.55060 -0.99810 1.74890 C -0.71720 -1.88200 1.08010 C 0.62210 -1.59780 0.69420 C 1.20900 -0.40460 0.99340 C 2.54860 0.02290 0.48680 C 3.07020 -0.86210 -0.64610 C 2.83020 -2.33570 -0.32070 C 1.33340 -2.61280 -0.17750 H 0.12040 0.36510 -2.11310 O -3.77210 -1.19930 -0.53520 H 3.25510 -2.97930 -1.09380 H 2.54660 -0.60890 -1.57360 H 4.13040 -0.66600 -0.81810 H 3.25620 0.01660 1.32740 H 2.48790 1.06680 0.16570 H 0.85960 -2.61010 -1.16510 H 1.16880 -3.61240 0.23380 H 0.73590 0.26400 1.69970 H 3.34120 -2.58480 0.61540 H -1.14340 -2.81600 0.73080 H -2.53850 -1.33770 2.03080 H -1.13400 -0.22410 2.37920 C -0.32760 2.13610 0.17330 H -2.77300 0.95210 1.01340 H -1.69190 -1.55170 -2.43820 O 0.59550 2.57840 -0.72010 O -0.52380 2.68210 1.23940 C 1.30950 3.76100 -0.33460 H 2.00170 3.96450 -1.14770 H 0.62280 4.59660 -0.19900 H 1.85070 3.59940 0.59820 TS_AB for reaction 11 36 TS2-rec11.gjf.out C -1.98560 -1.97630 -0.51610 C -2.02780 -0.79240 0.47420 C -1.43400 0.30730 -0.31270 C -0.74490 -0.22860 -1.38230 C -0.83910 -1.62830 -1.36580 C -0.98670 -1.39900 1.53350 C 0.21890 -1.87110 0.80750 C 1.34470 -1.03730 0.58020 C 1.33070 0.27430 0.94480 C 2.37710 1.26850 0.55810 C 3.33630 0.74450 -0.51250 C 3.73290 -0.69970 -0.20770 C 2.49790 -1.60110 -0.22300 H -0.14440 0.35280 -2.06590 O -2.66200 -2.97560 -0.48840 H 4.46680 -1.06180 -0.93060 H 2.84380 0.78110 -1.48970 H 4.21580 1.38820 -0.57750 H 2.93560 1.56020 1.45810 H 1.87860 2.18360 0.22010 H 2.16040 -1.74250 -1.25640 H 2.74470 -2.59800 0.15210 H 0.54670 0.64540 1.59000 H 4.20890 -0.74370 0.77750 H 0.33930 -2.93770 0.66660 H -1.49770 -2.23030 2.01690 H -0.77580 -0.63640 2.28010 C -1.48260 1.69940 0.10690 H -2.97340 -0.58420 0.96480 H -0.40860 -2.30590 -2.08760 O -0.91960 2.54200 -0.79550 O -1.95070 2.08000 1.16040 C -0.92460 3.92870 -0.43120 H -0.44040 4.45000 -1.25310 H -1.94510 4.28870 -0.29920 H -0.37610 4.08620 0.49820 Product A for reaction 11 36 Pa11-opt.gjf.log C -0.31110 2.44320 0.75640 C -0.56820 1.62340 -0.51730 C -0.60160 0.14610 -0.02890 C -0.46050 0.25730 1.46810 C -0.28480 1.50860 1.89490 C 0.51460 1.90950 -1.57660 C 1.82200 1.34250 -1.10320 C 1.86120 0.10670 -0.60290 C 0.57060 -0.69010 -0.68090 C 0.64550 -2.15380 -0.18640 C 1.76750 -2.43960 0.81180 C 3.10230 -1.95460 0.25140 C 3.07820 -0.43320 0.11330 H -0.49040 -0.61920 2.09920 O -0.15480 3.64220 0.78860 H 3.92930 -2.25200 0.90010 H 1.57460 -1.93610 1.76560 H 1.79830 -3.51120 1.02330 H 0.80860 -2.79330 -1.05810 H -0.31670 -2.45990 0.23080 H 3.08490 -0.00940 1.12530 H 3.98350 -0.06610 -0.37570 H 0.28270 -0.72720 -1.73480 H 3.27790 -2.42330 -0.72310 H 2.69870 1.98030 -1.07770 H 0.57770 2.98750 -1.72380 H 0.20240 1.46680 -2.52810 C -1.89970 -0.52120 -0.47040 H -1.54290 1.91910 -0.90960 H -0.13880 1.83310 2.91520 O -2.57730 -1.08110 0.54830 O -2.27160 -0.56300 -1.61530 C -3.80200 -1.74980 0.19430 H -4.20620 -2.13150 1.12770 H -4.49590 -1.04910 -0.26870 H -3.60180 -2.56380 -0.50200 Product B for reaction 11 36 Pb11-opt.gjf.log C 1.11050 2.42910 -0.33640 C 1.57280 1.42970 0.74160 C 1.68390 0.21090 -0.13710 C 0.75090 0.28700 -1.10540 C -0.02430 1.55270 -0.91280 C 0.22870 1.32430 1.52830 C -0.87400 1.40870 0.42630 C -1.89920 0.30590 0.32840 C -1.79420 -0.87580 0.93730 C -2.77460 -2.00650 0.78200 C -3.72800 -1.80120 -0.39650 C -4.23410 -0.36050 -0.42050 C -3.06730 0.61460 -0.58390 H 0.56460 -0.45440 -1.86680 O 1.46130 3.53620 -0.60550 H -4.95910 -0.21450 -1.22450 H -3.19790 -2.00950 -1.33200 H -4.55990 -2.50670 -0.33950 H -3.34760 -2.11420 1.71200 H -2.22520 -2.94610 0.66770 H -2.72040 0.60220 -1.62510 H -3.40570 1.64000 -0.40170 H -0.95490 -1.07260 1.59310 H -4.75440 -0.14710 0.51900 H -1.41140 2.35470 0.54120 H 0.13350 2.15620 2.22670 H 0.19740 0.40500 2.10600 C 2.63480 -0.87640 0.12660 H 2.44730 1.68550 1.32920 H -0.57370 1.94750 -1.76080 O 2.57210 -1.85300 -0.80240 O 3.38730 -0.90270 1.07320 C 3.47070 -2.95530 -0.60540 H 3.28750 -3.63400 -1.43410 H 4.50520 -2.61180 -0.61240 H 3.26960 -3.44820 0.34600 TS1 for reaction 12 29 TS1-rec12-opt.gjf.log C 1.97330 -1.69160 -0.52030 C 0.77730 -1.73700 0.43400 C -0.29500 -1.18680 -0.26730 C 0.20160 -0.59930 -1.48840 C 1.53590 -0.81310 -1.62310 C 1.56570 -0.36970 1.71530 C 1.88100 0.75760 0.96320 C 0.89290 1.67090 0.57050 C -0.47530 1.70660 0.78530 C -0.97940 2.78750 0.01970 C 0.09510 3.34470 -0.60440 O 1.23490 2.69030 -0.28740 H -0.42750 -0.04470 -2.16880 O 3.02620 -2.26890 -0.37170 H 0.20050 4.18500 -1.26900 H -2.00210 3.11470 -0.05760 H -1.02590 1.06330 1.44890 H 2.88470 0.91200 0.59120 H 2.38120 -0.97830 2.08210 H 0.68100 -0.35880 2.33880 C -1.66540 -1.17860 0.21690 H 0.66620 -2.51680 1.17320 H 2.18170 -0.48530 -2.42190 O -2.54750 -0.78060 -0.73250 O -2.00120 -1.47430 1.34720 C -3.91730 -0.71470 -0.31650 H -4.47520 -0.39040 -1.19120 H -4.26620 -1.69130 0.01930 H -4.03820 -0.00130 0.49990 TS_AB for reaction 12 29 TS2-rec12.gjf.out C 1.24500 -2.27060 -0.45930 C 0.13250 -1.86620 0.53390 C -0.75000 -1.01690 -0.28480 C -0.06420 -0.62150 -1.42040 C 1.21620 -1.18380 -1.43980 C 1.03560 -0.99300 1.53640 C 1.89800 -0.07840 0.75640 C 1.46430 1.21910 0.49930 C 0.24980 1.84700 0.74000 C 0.31260 3.11120 0.10830 C 1.54750 3.18910 -0.46530 O 2.26130 2.06510 -0.24240 H -0.44760 0.08770 -2.13910 O 2.00520 -3.20490 -0.34900 H 2.04400 3.96310 -1.02560 H -0.44770 3.87320 0.08730 H -0.55820 1.44990 1.32910 H 2.93300 -0.32570 0.57120 H 1.63860 -1.70780 2.09380 H 0.36770 -0.47520 2.22200 C -2.04370 -0.54660 0.17590 H -0.34420 -2.66460 1.09470 H 1.97130 -1.03940 -2.19730 O -2.75090 0.08860 -0.79020 O -2.45210 -0.67970 1.31390 C -4.01970 0.61600 -0.38310 H -4.44700 1.07270 -1.27210 H -4.66730 -0.17890 -0.01280 H -3.89410 1.35960 0.40520 Product A for reaction 12 29 Pa12-opt.gjf.log C -1.29920 -1.97610 0.66970 C -0.62820 -1.35910 -0.56680 C 0.34700 -0.29750 0.01060 C 0.18210 -0.42480 1.50830 C -0.71500 -1.34290 1.86570 C -1.70230 -0.82460 -1.54120 C -2.34860 0.42360 -0.99840 C -1.51630 1.32820 -0.50690 C -0.02070 1.15090 -0.49910 C 0.40350 2.33930 0.32330 C -0.68530 3.04460 0.61250 O -1.85930 2.50860 0.12830 H 0.75440 0.19650 2.18130 O -2.16230 -2.82170 0.63880 H -0.80570 3.96840 1.15550 H 1.41480 2.58690 0.59600 H 0.36910 1.21460 -1.52340 H -3.42210 0.54350 -0.96760 H -2.43870 -1.61390 -1.69010 H -1.23290 -0.63370 -2.51250 C 1.79020 -0.54340 -0.42320 H -0.06300 -2.14580 -1.06720 H -1.00850 -1.60700 2.87150 O 2.66180 0.06910 0.40100 O 2.12320 -1.15210 -1.40590 C 4.05120 -0.04290 0.04080 H 4.59670 0.49600 0.81040 H 4.35300 -1.08930 0.01590 H 4.22610 0.40100 -0.93890 Product B for reaction 12 29 Pb12-opt.gjf.log C 0.35790 2.40130 -0.35040 C 0.95580 1.50290 0.75280 C 1.32610 0.33040 -0.11770 C 0.42910 0.23090 -1.11740 C -0.57760 1.32830 -0.95930 C -0.36920 1.14240 1.49340 C -1.42850 1.04010 0.35070 C -2.17460 -0.24010 0.29320 C -1.98760 -1.48330 0.81010 C -3.05200 -2.30150 0.31140 C -3.80840 -1.49960 -0.47430 O -3.29010 -0.23930 -0.49910 H 0.41330 -0.52710 -1.88510 O 0.51690 3.55070 -0.61990 H -4.70460 -1.65450 -1.04880 H -3.22610 -3.34390 0.51840 H -1.18960 -1.79050 1.46340 H -2.15390 1.85220 0.43790 H -0.64000 1.92640 2.20020 H -0.25830 0.21480 2.04950 C 2.46220 -0.55240 0.17960 H 1.74480 1.91670 1.37040 H -1.16980 1.60590 -1.82450 O 2.62460 -1.51350 -0.75160 O 3.16990 -0.43690 1.15370 C 3.71350 -2.42200 -0.52400 H 3.69400 -3.11670 -1.35930 H 4.66070 -1.88340 -0.49450 H 3.57920 -2.95160 0.41940 TS1 for reaction 13 26 TS1-rec13-opt.gjf.log C -1.26780 0.95510 1.28920 C -2.27140 0.62230 0.15730 N -3.01340 -0.33840 0.50740 C -2.25960 1.41190 -1.09720 C 0.08190 0.48010 0.83660 C 0.99040 1.35470 0.23660 C 2.24530 0.92330 -0.16240 C 2.60420 -0.42040 0.01670 C 1.68690 -1.31070 0.60240 C 0.44720 -0.86460 0.99980 H -1.30800 2.03790 1.41910 H -1.58710 0.48370 2.21540 H -1.23360 1.59320 -1.41210 H -2.72340 2.38150 -0.89120 H -2.81280 0.91380 -1.89250 H 0.73330 2.40000 0.10980 H 2.93740 1.62980 -0.59470 H -0.24650 -1.56100 1.45620 N -4.89390 -1.44620 -0.87880 N -4.01290 -0.83690 -0.63140 H 1.98500 -2.34140 0.73710 O 3.78250 -0.94790 -0.33100 C 4.78890 -0.12000 -0.92310 H 5.63630 -0.77460 -1.10250 H 4.44180 0.29890 -1.87040 H 5.08260 0.68240 -0.24260 TS_AB for reaction 13 26 TS2-rec13.gjf.out C -1.54290 2.10350 -0.20990 C -3.63130 -0.11950 -0.11660 N -2.97210 0.81280 -0.21080 C -4.44780 -1.30790 0.00820 C -0.30050 1.44690 -0.05050 C 0.44610 1.03920 -1.17570 C 1.67310 0.43440 -1.03660 C 2.18940 0.20830 0.25480 C 1.45440 0.61000 1.39120 C 0.23510 1.21080 1.23940 H -1.81260 2.49140 -1.18240 H -1.96340 2.64480 0.62610 H -3.83320 -2.14120 0.35070 H -4.87960 -1.55030 -0.96400 H -5.25670 -1.12450 0.71660 H 0.04910 1.21320 -2.16860 H 2.23020 0.14050 -1.91280 H -0.32440 1.51950 2.11400 N 0.03200 -2.41050 0.01880 N -1.02080 -2.19240 0.20070 H 1.88410 0.43150 2.36710 O 3.35370 -0.37370 0.50570 C 4.18780 -0.83320 -0.57040 H 5.05940 -1.26870 -0.09240 H 3.67080 -1.59220 -1.16000 H 4.49220 0.00120 -1.20440 Product A for reaction 13 26 Pa13-opt.gjf.log C 1.76310 -1.89330 -0.21420 C 3.45090 0.08490 -0.09750 N 2.76790 -0.82620 -0.16010 C 4.31210 1.23810 -0.01660 C 0.38570 -1.32480 -0.05100 C -0.37020 -0.97420 -1.16540 C -1.63800 -0.42790 -1.02420 C -2.16370 -0.22150 0.25670 C -1.40490 -0.57950 1.38210 C -0.14800 -1.12290 1.22700 H 1.91230 -2.38420 -1.17580 H 2.03820 -2.58760 0.58000 H 5.35270 0.91550 0.05170 H 4.04440 1.82000 0.86720 H 4.17310 1.85190 -0.90860 H 0.02320 -1.13470 -2.16260 H -2.20750 -0.17520 -1.90560 H 0.42050 -1.40350 2.10620 N 0.00760 2.46650 0.09500 N 1.02520 2.07470 0.09710 H -1.83470 -0.42720 2.36260 O -3.37170 0.30050 0.51270 C -4.22090 0.68180 -0.57210 H -5.12650 1.06740 -0.11320 H -3.75600 1.46410 -1.17710 H -4.46670 -0.17900 -1.19850 Product B for reaction 13 26 Pb13-opt.gjf.log C -0.86890 -0.71370 -1.68330 C -3.88970 -0.92140 0.67400 N -2.91750 -0.88690 0.06270 C -5.12000 -0.95740 1.44630 C 0.33650 -0.57920 -1.06220 C 1.11150 -1.72930 -0.68520 C 2.31340 -1.58620 -0.07270 C 2.81480 -0.28330 0.20320 C 2.06880 0.87310 -0.15040 C 0.86190 0.72170 -0.76370 H -1.27180 -1.68510 -1.93220 H -1.44990 0.14780 -1.97880 H -5.87440 -1.54030 0.91700 H -5.49410 0.05620 1.59440 H -4.93660 -1.41450 2.41910 H 0.72020 -2.71580 -0.89850 H 2.91800 -2.43360 0.21910 H 0.27640 1.59100 -1.03310 N -3.23810 2.62480 -0.03020 N -2.29450 2.45660 -0.54990 H 2.45200 1.85880 0.06450 O 3.98340 -0.25080 0.79210 C 4.62890 0.99750 1.13410 H 5.56700 0.71080 1.59710 H 4.81750 1.58230 0.23390 H 4.01630 1.55640 1.84150 TS1 for reaction 14 25 TS1-rec14-opt.gjf.log C -0.79270 0.90490 1.26100 C -1.86680 0.59830 0.18830 N -2.61690 -0.32090 0.61520 C -1.88500 1.35510 -1.08470 C 0.54000 0.45590 0.72510 C 1.39770 1.36050 0.09490 C 2.62830 0.93810 -0.38260 C 3.03160 -0.39580 -0.26240 C 2.15760 -1.29550 0.35710 C 0.92780 -0.88050 0.84140 H -0.83770 1.98450 1.41910 H -1.05040 0.41010 2.19490 H -0.88030 1.37520 -1.50650 H -2.17190 2.38760 -0.86580 H -2.58560 0.92800 -1.80030 H 1.11820 2.40390 0.00320 H 3.29180 1.65530 -0.84970 H 0.27020 -1.59640 1.32110 N -3.74020 -0.79220 -0.45630 N -4.62970 -1.39190 -0.68410 H 2.44860 -2.33320 0.46300 C 4.37790 -0.84250 -0.75360 H 4.36370 -1.88640 -1.06670 H 4.72260 -0.23330 -1.58900 H 5.11900 -0.75140 0.04580 TS_AB for reaction 14 25 TS2-rec14.gjf.out C -0.62720 2.25570 0.00140 C -3.56560 0.16220 -0.00110 N -2.66290 0.87170 -0.00240 C -4.70060 -0.74250 0.00070 C 0.47330 1.43070 0.00090 C 1.05710 0.99750 -1.22690 C 2.15830 0.18530 -1.21830 C 2.72670 -0.24210 0.00020 C 2.15740 0.18280 1.21900 C 1.05610 0.99510 1.22830 H -1.04360 2.64030 -0.91860 H -1.04450 2.63800 0.92190 H -5.31110 -0.57420 -0.88700 H -5.30950 -0.57220 0.88910 H -4.34480 -1.77350 0.00160 H 0.61780 1.32150 -2.16210 H 2.60290 -0.13880 -2.15010 H 0.61610 1.31720 2.16380 N -1.33250 -2.27570 -0.00120 N -0.25080 -2.13770 -0.00000 H 2.60130 -0.14300 2.15060 C 3.89580 -1.16500 -0.00080 H 4.51630 -1.03450 -0.88680 H 4.50680 -1.04970 0.89380 H 3.52810 -2.19820 -0.01210 Product A for reaction 14 25 Pa14-opt.gjf.log C -1.29930 -1.94330 0.00440 C -3.10420 -0.07540 0.00020 N -2.36140 -0.94040 0.00220 C -4.04300 1.01830 -0.00370 C 0.04810 -1.27560 0.00230 C 0.67110 -0.95020 1.20560 C 1.90220 -0.31230 1.19880 C 2.53880 0.01570 -0.00150 C 1.90240 -0.31980 -1.19980 C 0.67120 -0.95770 -1.20280 H -1.47150 -2.55180 0.89230 H -1.47190 -2.55650 -0.88020 H -3.97010 1.55530 0.94410 H -5.05590 0.63210 -0.13300 H -3.79550 1.69590 -0.82290 H 0.20120 -1.20020 2.15000 H 2.37990 -0.06820 2.13940 H 0.20140 -1.21340 -2.14560 N -0.82300 2.09090 -0.01410 N 0.15970 2.56280 0.01260 H 2.38030 -0.08180 -2.14190 C 3.88670 0.67870 -0.00310 H 4.02220 1.30980 0.87520 H 4.67880 -0.07500 0.00930 H 4.03040 1.28990 -0.89390 Product B for reaction 14 25 Pb14-opt.gjf.log C 0.40150 -0.40700 1.69660 C 3.26470 -1.20480 -0.42570 N 2.30730 -1.01550 0.17960 C 4.47670 -1.43610 -1.19150 C -0.75820 -0.26930 0.97370 C -1.62110 -1.38690 0.76010 C -2.78670 -1.23380 0.06030 C -3.15020 0.02580 -0.46460 C -2.30050 1.13430 -0.26360 C -1.13000 0.99910 0.43330 H 0.66900 -1.34620 2.15940 H 1.03570 0.44240 1.90600 H 5.17640 -2.03380 -0.60650 H 4.94370 -0.48220 -1.43960 H 4.23860 -1.96740 -2.11350 H -1.34170 -2.35240 1.16260 H -3.44440 -2.07910 -0.09440 H -0.47450 1.84670 0.58580 N 3.18300 2.44890 -0.24130 N 2.22820 2.40920 0.28370 H -2.58650 2.09750 -0.66520 C -4.40820 0.17350 -1.24910 H -4.20540 -0.07790 -2.29710 H -5.18300 -0.51000 -0.90180 H -4.78550 1.19490 -1.22730 TS1 for reaction 15 22 TS1-rec15-opt.gjf.log C 0.98950 -1.03200 1.26780 C 2.06600 -0.57820 0.25040 N 2.58250 0.48620 0.67930 C 2.32280 -1.37570 -0.97050 C -0.36390 -0.90770 0.61410 C -0.98160 -2.02330 0.04740 C -2.23490 -1.89160 -0.53770 C -2.86720 -0.65540 -0.58100 C -2.23880 0.45580 -0.02330 C -0.99000 0.33750 0.57280 Cl -3.01850 2.00130 -0.06920 H 1.24090 -2.06610 1.51280 H 1.06180 -0.43820 2.17700 H 1.37440 -1.58280 -1.46720 H 2.75330 -2.33510 -0.67050 H 3.00290 -0.86730 -1.65150 H -0.50410 -2.99450 0.08810 H -2.72760 -2.75780 -0.95890 H -3.84060 -0.54730 -1.03850 H -0.52180 1.21050 1.00940 N 3.70590 1.11950 -0.34480 N 4.46360 1.87720 -0.57250 TS_AB for reaction 15 Product A for reaction 15 22 Pa15-opt.gjf.log C -1.41440 -1.79030 -0.75090 C -3.20330 0.07160 -0.50010 N -2.45270 -0.77650 -0.63200 C -4.15070 1.14410 -0.33300 C -0.13310 -1.30630 -0.12080 C 0.14380 -1.60200 1.21140 C 1.32020 -1.13520 1.78490 C 2.21240 -0.37300 1.04180 C 1.92520 -0.08350 -0.28920 C 0.75640 -0.54900 -0.87850 Cl 3.02920 0.86910 -1.22430 H -1.81020 -2.68240 -0.26560 H -1.31280 -1.98780 -1.81830 H -4.49140 1.48380 -1.31330 H -3.65900 1.96450 0.19340 H -5.00390 0.78840 0.24830 H -0.54350 -2.20110 1.79590 H 1.54820 -1.36830 2.81630 H 3.12840 -0.00680 1.48380 H 0.55600 -0.32280 -1.91790 N -1.00050 1.87900 0.99310 N -0.06770 2.22610 1.43850 Product B for reaction 15 22 Pr-rec15b-new-freq.gjf.log C 2.35290 -2.47710 -0.74670 C -2.30370 -1.60710 -0.39730 N -1.18230 -1.44340 -0.20370 C -3.72390 -1.80080 -0.63680 C 1.91330 -1.35210 -0.11680 C 1.70780 -1.35460 1.30350 C 1.28330 -0.21270 1.92890 C 1.04250 0.94100 1.17410 C 1.21410 0.96440 -0.22250 C 1.64480 -0.16260 -0.87120 Cl 0.86750 2.40950 -1.09200 H 2.55490 -3.38840 -0.19640 H 2.51200 -2.50060 -1.81830 H -3.89000 -2.11570 -1.66750 H -4.25760 -0.86610 -0.46090 H -4.11540 -2.56550 0.03470 H 1.89610 -2.26200 1.86200 H 1.12640 -0.18980 2.99820 H 0.70410 1.84300 1.66680 H 1.78100 -0.16510 -1.94420 N -3.02210 1.54500 0.58000 N -2.05920 1.84400 0.99480 TS1 for reaction 16 24 TS1-rec16-opt.gjf.log C -1.54770 0.96110 1.24120 C -2.54310 0.56110 0.12060 N -3.27380 -0.35460 0.57540 C -2.50670 1.24220 -1.19340 C -0.15050 0.58910 0.81080 C 0.68710 1.54610 0.23410 C 1.97560 1.20510 -0.15100 C 2.40090 -0.10100 0.03610 C 1.58840 -1.07120 0.60350 C 0.30400 -0.71880 0.98880 N 3.77820 -0.47480 -0.38630 O 4.11870 -1.62830 -0.20230 O 4.45910 0.40010 -0.88750 H -1.67600 2.03920 1.36200 H -1.82630 0.47960 2.17690 H -2.77800 2.29120 -1.04670 H -3.18930 0.78330 -1.90610 H -1.48680 1.21880 -1.57920 H 0.34820 2.56690 0.10740 H 2.64770 1.93090 -0.58460 H 1.96580 -2.07410 0.73860 H -0.34020 -1.46390 1.43980 N -5.20970 -1.56920 -0.81140 N -4.37130 -0.91980 -0.53950 TS_AB for reaction 16 Product A for reaction 16 24 Pa16-opt.gjf.log C 2.03280 -1.88130 0.00000 C 3.68370 0.11800 0.00000 N 2.99280 -0.78930 0.00000 C 4.55550 1.26460 -0.00020 C 0.62310 -1.34160 0.00000 C -0.02130 -1.08680 -1.20930 C -1.30730 -0.56690 -1.21480 C -1.92350 -0.30960 -0.00000 C -1.30730 -0.56680 1.21480 C -0.02130 -1.08670 1.20930 N -3.29700 0.26490 -0.00000 O -3.80560 0.48090 1.08380 O -3.80560 0.48090 -1.08390 H 2.25480 -2.47660 -0.88580 H 2.25480 -2.47660 0.88590 H 3.94270 2.16830 0.00010 H 5.18420 1.24260 -0.89290 H 5.18480 1.24240 0.89210 H 0.47140 -1.29910 -2.15020 H -1.83250 -0.36250 -2.13610 H -1.83250 -0.36240 2.13610 H 0.47140 -1.29890 2.15020 N 1.16170 2.13540 0.00010 N 0.12880 2.48480 0.00010 Product B for reaction 16 24 Pa16-opt.gjf.log C 3.96680 -1.52880 0.81870 C -2.29320 -0.12960 1.71370 N -1.20910 -0.02920 1.34550 C -3.66720 -0.26040 2.16490 C 2.92720 -0.76090 0.38040 C 2.69030 0.53660 0.95260 C 1.63970 1.29680 0.51850 C 0.81740 0.77010 -0.48140 C 1.00490 -0.47730 -1.08200 C 2.05410 -1.24410 -0.65430 N -0.32760 1.61360 -0.96360 O -1.07670 1.09930 -1.76690 O -0.39790 2.73670 -0.51220 H 4.63530 -1.18380 1.59930 H 4.15930 -2.51110 0.40250 H -3.70360 -0.83080 3.09350 H -4.25430 -0.77690 1.40460 H -4.09710 0.72690 2.33700 H 3.34880 0.89930 1.73140 H 1.42130 2.27180 0.92750 H 0.31560 -0.81260 -1.84200 H 2.23380 -2.22090 -1.08500 N -3.07510 -1.81570 -1.10990 N -2.11700 -1.97770 -1.60370 TS1 for reaction 17 27 TS1-rec17-opt.gjf.log C 2.529545000 0.738887000 0.253766000 C 1.484036000 0.227703000 1.216751000 O 1.810908000 -0.181710000 2.318889000 H 2.191684000 1.554303000 -0.387253000 H 3.444154000 0.978784000 0.783142000 C 0.072607000 0.131798000 0.750263000 C -0.726928000 -0.899040000 1.242474000 C -2.043686000 -1.049073000 0.840009000 C -2.620384000 -0.146755000 -0.073860000 C -1.819053000 0.916748000 -0.526988000 C -0.495029000 1.049490000 -0.136974000 H -0.297184000 -1.593325000 1.953852000 H -2.616666000 -1.872289000 1.241227000 H -2.227675000 1.670373000 -1.184125000 H 0.089894000 1.922348000 -0.429817000 O 1.364515000 3.172911000 0.239245000 Br 3.057304000 -0.880033000 -0.912683000 H 2.125105000 3.758704000 0.330803000 N -3.939665000 -0.309178000 -0.517845000 C -4.577192000 0.800542000 -1.196919000 H -4.023076000 1.074848000 -2.095504000 H -5.577920000 0.500929000 -1.507665000 H -4.662590000 1.699943000 -0.568164000 C -4.818706000 -1.173383000 0.241456000 H -4.438892000 -2.196437000 0.262176000 H -4.952833000 -0.844293000 1.283765000 H -5.796622000 -1.199595000 -0.238574000 TS_AB for reaction 17 27 TS2-rec17.gjf.log C 2.472608000 0.864710000 -0.427587000 C 1.472676000 1.054672000 0.658303000 O 1.827068000 1.210789000 1.828319000 H 2.156240000 0.847509000 -1.453534000 H 3.451289000 1.263017000 -0.224514000 C 0.044990000 0.669303000 0.354659000 C -0.675300000 -0.004906000 1.331037000 C -1.991244000 -0.407995000 1.117838000 C -2.627378000 -0.147608000 -0.098572000 C -1.896999000 0.533866000 -1.083844000 C -0.592094000 0.935429000 -0.858950000 H -0.187879000 -0.204155000 2.276501000 H -2.512333000 -0.922103000 1.913690000 H -2.354539000 0.733898000 -2.045124000 H -0.062201000 1.496578000 -1.615237000 O 1.581230000 2.822338000 -0.391390000 Br 3.056895000 -1.334569000 -0.349478000 H 2.024611000 3.237021000 0.358207000 N -3.956871000 -0.570498000 -0.377358000 C -4.878550000 0.469109000 -0.808856000 H -4.421794000 1.102709000 -1.564400000 H -5.770634000 0.011445000 -1.244616000 H -5.197793000 1.116556000 0.026336000 C -4.571020000 -1.476341000 0.568236000 H -3.912060000 -2.322712000 0.761504000 H -4.818049000 -1.004065000 1.535429000 H -5.500595000 -1.858769000 0.140006000 Product A for reaction 17 27 Pa17-opt.gjf.log C -3.527736000 -1.847393000 0.080457000 C -3.447210000 -0.320300000 -0.007977000 O -4.514044000 0.289094000 -0.070693000 H -3.023588000 -2.179933000 0.995756000 H -2.981840000 -2.283789000 -0.764583000 C -2.144612000 0.334360000 -0.014856000 C -2.071766000 1.731684000 -0.093657000 C -0.861874000 2.390410000 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-0.316370000 -0.038474000 F -3.976865000 -1.350367000 0.783680000 F -4.504153000 0.701465000 0.330551000 F -4.076843000 -0.680751000 -1.281619000 TS1 for reaction 22 21 TS1-rec22-freq.gjf.log C 2.539391000 0.673316000 0.078285000 C 1.463922000 0.611434000 1.130527000 O 1.738192000 0.626989000 2.315536000 H 2.307291000 1.406071000 -0.705204000 H 3.498703000 0.864341000 0.546916000 C 0.035536000 0.402563000 0.701098000 C -0.699290000 -0.580699000 1.369933000 C -2.018045000 -0.827455000 1.031650000 C -2.598288000 -0.058866000 0.026713000 C -1.888813000 0.939581000 -0.633754000 C -0.560029000 1.170161000 -0.303881000 H -0.221273000 -1.150513000 2.155732000 H -2.598080000 -1.591989000 1.525731000 H -2.380750000 1.527791000 -1.394233000 H 0.028813000 1.997353000 -0.728450000 O 1.495260000 3.047174000 -0.648541000 Br 2.711092000 -1.189648000 -0.708911000 H 1.819852000 3.905973000 -0.360087000 N -3.998532000 -0.308332000 -0.334176000 O -4.505096000 0.380465000 -1.212445000 O -4.603273000 -1.197534000 0.258859000 TS_AB for reaction 22 21 TS2-rec22.gjf.log C -2.316423000 0.690166000 0.770115000 C -1.309126000 1.239226000 -0.166285000 O -1.621482000 1.951977000 -1.118668000 H -2.019371000 0.180513000 1.665870000 H -3.264160000 1.197680000 0.777305000 C 0.104010000 0.713153000 -0.074789000 C 1.122184000 1.484061000 -0.642030000 C 2.436544000 1.061174000 -0.612962000 C 2.733870000 -0.166264000 -0.022701000 C 1.737437000 -0.964446000 0.527055000 C 0.425241000 -0.518216000 0.498595000 H 0.849113000 2.423266000 -1.102479000 H 3.232769000 1.655898000 -1.034877000 H 1.997056000 -1.918367000 0.960938000 H -0.358402000 -1.148296000 0.894315000 O -1.247426000 2.305222000 1.576757000 Br -3.117172000 -1.240107000 -0.259755000 H -1.631863000 3.068381000 1.126510000 N 4.121337000 -0.626968000 0.011294000 O 4.984671000 0.088696000 -0.488447000 O 4.364750000 -1.708353000 0.538206000 Product A for reaction 22 21 Pa22-opt.gjf.log C 2.613375000 1.320617000 -0.599404000 C 1.654197000 1.040794000 0.553552000 O 2.017092000 1.344522000 1.679958000 H 2.265706000 0.944641000 -1.555234000 H 3.556002000 0.826313000 -0.361763000 C 0.223920000 0.664811000 0.309151000 C -0.548939000 0.246453000 1.399487000 C -1.894776000 -0.016826000 1.255516000 C -2.488872000 0.165572000 0.006760000 C -1.748631000 0.600551000 -1.088449000 C -0.396808000 0.844538000 -0.931072000 H -0.057622000 0.116648000 2.352952000 H -2.494934000 -0.360685000 2.084314000 H -2.237381000 0.735924000 -2.041290000 H 0.180570000 1.175266000 -1.781617000 O 2.773018000 2.745308000 -0.722836000 Br 2.062850000 -1.848394000 -0.212614000 H 2.984492000 3.064670000 0.163474000 N -3.915352000 -0.091954000 -0.152292000 O -4.552719000 -0.469481000 0.828077000 O -4.421130000 0.084106000 -1.258518000 Product B for reaction 22 21 Pb22-opt.gjf.log C 2.483023000 0.475474000 -0.623308000 C 1.574113000 1.296084000 0.346552000 O 1.991402000 1.377581000 1.560354000 H 2.190450000 0.542865000 -1.667935000 H 3.505331000 0.806763000 -0.472262000 C 0.097774000 0.851781000 0.190326000 C -0.503111000 0.183110000 1.255850000 C -1.818880000 -0.242196000 1.182633000 C -2.545222000 0.013966000 0.021428000 C -1.972587000 0.686352000 -1.056372000 C -0.653764000 1.097749000 -0.961669000 H 0.101004000 0.026145000 2.139561000 H -2.291654000 -0.766844000 1.999802000 H -2.564701000 0.876678000 -1.939350000 H -0.197162000 1.641596000 -1.777394000 O 1.638253000 2.641610000 -0.389380000 Br 2.504018000 -1.485064000 -0.226985000 H 2.016824000 3.168861000 0.325349000 N -3.933866000 -0.426765000 -0.068724000 O -4.427078000 -1.010914000 0.892988000 O -4.556543000 -0.196450000 -1.103319000 TS1 for reaction 23 19 TS1-rec23.gjf.log C -0.64780 1.64250 -0.12940 C 0.47380 0.97070 -0.63750 H 0.71660 1.00950 -1.68940 C 1.38520 0.28300 0.27580 O 1.06190 0.12940 1.45040 C -2.14350 0.53970 -0.13450 C -1.87010 -0.64890 0.57110 C -0.90400 -1.51420 0.03390 O -0.30390 -1.21420 -1.02780 C 2.67470 -0.25830 -0.28410 H -2.89610 1.19920 0.28270 H -0.59080 -2.39340 0.61130 H -1.05040 2.43160 -0.75460 H -2.22700 -0.80370 1.58080 H -2.19740 0.43320 -1.21180 H -0.59780 1.88200 0.92600 H 3.24960 -0.74110 0.50310 H 2.45410 -0.97620 -1.07610 H 3.26410 0.54970 -0.72500 TS_AB for reaction 23 19 TS2-rec23-freq C 0.75150 -1.67450 -0.21650 C -0.49940 -1.13750 -0.67000 H -0.81640 -1.23250 -1.70080 C -1.26350 -0.37170 0.25500 O -0.73110 -0.10460 1.35820 C 1.98340 -0.49710 -0.03130 C 1.54630 0.67010 0.67760 C 0.73340 1.60280 -0.02930 O 0.32750 1.32990 -1.17090 C -2.61050 0.20420 -0.11010 H 2.78380 -1.04390 0.46320 H 0.39080 2.50910 0.49250 H 1.19270 -2.40300 -0.89430 H 1.77660 0.83240 1.72260 H 2.21870 -0.27010 -1.06990 H 0.67910 -2.05130 0.80270 H -3.32760 -0.01850 0.68370 H -2.53290 1.29100 -0.19510 H -2.98360 -0.19420 -1.05540 Product A for reaction 23 19 Pa23-opt.gjf.log C 0.49920 -1.14700 0.49710 C -0.23210 -0.14960 -0.40700 H -0.08790 -0.44030 -1.45430 C -1.73160 -0.16900 -0.13420 O -2.36420 -1.15140 -0.45470 C 1.99270 -1.14340 0.16370 C 2.47400 0.26850 -0.01660 C 1.63070 1.28760 -0.16290 O 0.26930 1.18040 -0.23240 C -2.35050 1.01790 0.54720 H 2.55200 -1.63090 0.96650 H 1.94370 2.32040 -0.24010 H 0.05450 -2.13250 0.36440 H 3.53460 0.48090 0.00230 H 2.18000 -1.73400 -0.73970 H 0.34810 -0.84570 1.53730 H -3.40360 0.82450 0.73680 H -1.82400 1.23220 1.47970 H -2.23200 1.90380 -0.08030 Product B for reaction 23 19 Pb23-opt.gjf.log C -0.54190 1.94330 -0.08130 C -1.68440 0.96650 -0.09920 H -2.69600 1.34560 -0.15430 C -1.51330 -0.35460 -0.01380 O -0.27400 -0.95110 0.03250 C 0.73970 1.24890 0.38020 C 0.83620 -0.11740 -0.29910 C 2.08530 -0.86810 0.10580 O 3.19580 -0.46190 -0.12160 C -2.59460 -1.38040 0.05320 H 1.63120 1.82820 0.14080 H 1.90590 -1.82190 0.64060 H -0.77210 2.77520 0.58980 H 0.86530 0.02180 -1.38820 H 0.71690 1.09580 1.46230 H -0.39460 2.38560 -1.07290 H -2.52100 -2.07030 -0.79100 H -2.49590 -1.97310 0.96630 H -3.57700 -0.91170 0.04410 TS1 for reaction 24 19 TS1-rec24.gjf.log C -1.356018000 -0.723717000 -0.115544000 C -0.101459000 -0.780412000 -0.065568000 C 1.051360000 -1.636033000 -0.100745000 C 2.243357000 -1.016585000 0.036493000 C 2.135010000 0.413128000 0.200189000 C 0.905410000 0.908202000 0.005329000 C 0.127904000 1.971210000 -0.294113000 C -1.231625000 2.038038000 0.194241000 C -2.689196000 -1.305789000 0.059577000 H 2.956904000 1.020891000 0.556524000 H 3.190239000 -1.537405000 0.062567000 H 0.927300000 -2.700486000 -0.245666000 H 0.398395000 2.565638000 -1.163844000 H -1.838644000 2.837342000 -0.224368000 H -1.341412000 1.984136000 1.277098000 H -1.643968000 0.981491000 -0.134294000 H -3.346161000 -1.072490000 -0.782091000 H -2.647490000 -2.393891000 0.179888000 H -3.163620000 -0.893478000 0.955026000 TS_AB for reaction 24 19 TS2-rec24.gjf.log C 1.469824000 -0.339376000 -0.295238000 C 0.164682000 -0.471293000 0.053311000 C -0.602292000 -1.671698000 0.063170000 C -1.960692000 -1.340352000 0.006058000 C -2.114389000 0.046650000 0.006958000 C -0.836118000 0.648155000 0.022365000 C -0.458285000 1.958833000 -0.084610000 C 0.927573000 2.338730000 0.121845000 C 2.524990000 -1.318968000 0.025546000 H -3.052450000 0.579397000 0.061632000 H -2.771170000 -2.054985000 -0.014055000 H -0.191112000 -2.666672000 -0.012450000 H -1.173881000 2.684286000 -0.460348000 H 1.258086000 2.253098000 1.158266000 H 1.201926000 3.313564000 -0.277455000 H 1.527006000 1.431293000 -0.355406000 H 3.202278000 -0.848796000 0.749814000 H 2.164966000 -2.253174000 0.481751000 H 3.142581000 -1.542095000 -0.848175000 Product A for reaction 24 19 Pa24-opt.gjf.log C -1.232233000 -1.062090000 -0.301337000 C -0.537551000 0.094525000 0.011123000 C -1.070017000 1.395712000 -0.016350000 C -0.017985000 2.352636000 -0.020164000 C 1.184034000 1.696564000 0.050633000 C 0.946029000 0.273931000 0.034924000 C 1.910424000 -0.672224000 -0.008188000 C 1.689377000 -2.137820000 0.017603000 C -2.645881000 -1.189031000 0.105729000 H 2.159957000 2.151236000 0.141883000 H -0.154857000 3.423964000 -0.045133000 H -2.118418000 1.630751000 -0.121298000 H 2.936261000 -0.321871000 -0.094199000 H 1.695885000 -2.507643000 1.049052000 H 2.473629000 -2.671154000 -0.522531000 H 0.692014000 -2.365772000 -0.385558000 H -2.652073000 -1.942276000 0.906656000 H -3.131782000 -0.288211000 0.516899000 H -3.257803000 -1.622243000 -0.689606000 Product B for reaction 24 19 Pb24-opt.gjf.log C -1.189251000 -1.074083000 0.137323000 C -0.520869000 0.081121000 -0.022579000 C -1.100772000 1.418528000 -0.176996000 C -0.100057000 2.325024000 -0.090296000 C 1.161165000 1.625632000 0.091562000 C 0.946711000 0.279680000 0.101757000 C 1.999785000 -0.715521000 0.178363000 C 1.985253000 -1.973349000 -0.275882000 C -2.665775000 -1.265351000 0.066485000 H 2.127453000 2.103261000 0.173847000 H -0.207050000 3.398957000 -0.138560000 H -2.152217000 1.632406000 -0.281458000 H 2.921116000 -0.354067000 0.628911000 H 2.852995000 -2.610256000 -0.166474000 H 1.136601000 -2.394945000 -0.796990000 H -0.615137000 -1.965210000 0.364441000 H -3.045974000 -1.639243000 1.022626000 H -3.203308000 -0.353469000 -0.185135000 H -2.911614000 -2.027515000 -0.679634000 TS1 for reaction 25 36 TS1-rec25-opt.gjf.log C -2.33490 -0.38990 -0.59090 C -2.67890 -0.22990 0.77710 C -3.35770 -1.38570 1.23500 C -3.57910 -2.21470 0.17710 C -3.17220 -1.55120 -1.09550 O -0.82670 -2.34690 -0.16970 C -0.74510 -1.13190 -0.20120 C 0.26950 -0.20680 -0.03510 H -2.15780 0.47040 -1.21940 H -2.39980 0.61870 1.38060 H -3.59920 -1.59510 2.26630 H -4.01500 -3.20180 0.22840 H -4.05950 -1.14640 -1.60050 H -2.66130 -2.21440 -1.78940 C 1.67100 -0.64440 -0.00750 C 2.05820 -1.99820 -0.09340 C 2.70300 0.30760 0.13190 C 3.39240 -2.36770 -0.01930 H 1.30410 -2.75850 -0.22230 C 4.03470 -0.07130 0.20270 H 2.45660 1.35780 0.19560 C 4.39330 -1.41280 0.12990 H 3.65290 -3.41720 -0.08650 H 4.79750 0.68970 0.31540 H 5.43350 -1.70840 0.18210 C 0.01270 1.26210 -0.04140 C -0.15070 1.96960 1.15200 C -0.00700 1.98110 -1.24050 C -0.36080 3.34450 1.14890 H -0.10040 1.42960 2.08970 C -0.22430 3.35400 -1.25040 H 0.15190 1.45010 -2.17140 C -0.40550 4.04020 -0.05410 H -0.48640 3.87220 2.08640 H -0.24430 3.88940 -2.19160 H -0.57070 5.11020 -0.05920 TS_AB for reaction 25 36 TS2-rec25.gjf.log C -2.38980 -0.37680 -0.38090 C -2.12960 -0.47990 1.06850 C -2.53120 -1.75880 1.50890 C -3.18250 -2.40510 0.49910 C -3.38990 -1.49620 -0.67230 O -0.84980 -2.08890 -1.11620 C -0.92350 -0.92780 -0.71580 C 0.14810 -0.10690 -0.24740 H -2.61580 0.60210 -0.78150 H -1.71990 0.30510 1.68090 H -2.31170 -2.17270 2.48220 H -3.54540 -3.42240 0.54050 H -4.41350 -1.10180 -0.66310 H -3.21860 -1.98740 -1.62800 C 1.52030 -0.61820 -0.16860 C 1.79000 -1.98360 0.05930 C 2.62290 0.25190 -0.26240 C 3.08840 -2.43680 0.21370 H 0.96800 -2.68080 0.10320 C 3.92350 -0.21070 -0.12210 H 2.45780 1.30270 -0.45500 C 4.16560 -1.55690 0.12220 H 3.26530 -3.48910 0.39980 H 4.74990 0.48400 -0.20790 H 5.17970 -1.92010 0.23200 C -0.04040 1.35720 -0.09930 C 0.30780 2.01030 1.09090 C -0.53130 2.13570 -1.15320 C 0.14520 3.38100 1.23100 H 0.71050 1.42590 1.90920 C -0.69580 3.50930 -1.01540 H -0.77100 1.65500 -2.09360 C -0.36230 4.13790 0.17840 H 0.41400 3.86070 2.16400 H -1.07470 4.08980 -1.84750 H -0.48820 5.20760 0.28630 Product A for reaction 25 36 Pa25-opt.gjf.log C -2.42800 0.45470 -0.14230 C -3.08610 0.04440 1.17330 C -3.49890 -1.21720 1.03680 C -3.09160 -1.63450 -0.36300 C -3.30530 -0.33910 -1.14840 O -1.61090 -1.70510 -0.36200 C -1.17370 -0.41530 -0.20510 C 0.11920 -0.06120 -0.09480 H -2.27510 1.51320 -0.30570 H -3.08500 0.65240 2.06600 H -3.91240 -1.87150 1.78950 H -3.45810 -2.57500 -0.75930 H -4.33930 -0.00230 -1.16560 H -2.89130 -0.38330 -2.15610 C 1.24480 -1.02380 -0.07550 C 1.12030 -2.32430 0.43580 C 2.50160 -0.63300 -0.56140 C 2.20380 -3.19160 0.45270 H 0.16860 -2.65370 0.82400 C 3.58190 -1.50470 -0.55070 H 2.63140 0.36740 -0.95270 C 3.44040 -2.79100 -0.04290 H 2.08110 -4.18800 0.85990 H 4.53790 -1.17580 -0.93960 H 4.28260 -3.47130 -0.03020 C 0.45910 1.38810 -0.00060 C 1.09210 1.88960 1.14120 C 0.18650 2.27240 -1.04690 C 1.41840 3.23530 1.24320 H 1.32780 1.21110 1.95160 C 0.51030 3.62170 -0.94780 H -0.27640 1.89080 -1.94880 C 1.12550 4.10850 0.19930 H 1.90120 3.60480 2.13950 H 0.29010 4.28960 -1.77150 H 1.38150 5.15760 0.27790 Product B for reaction 25 36 Pb25-opt.gjf.log C -0.87110 -2.43340 0.08620 C -0.73460 -1.35310 -1.03250 C -2.17060 -1.07860 -1.38420 C -3.01860 -1.89960 -0.76950 C -2.33360 -2.90610 0.12220 O -0.59510 -1.27810 2.28360 C -0.50450 -1.34620 1.09140 C -0.06030 -0.34780 -0.00850 H -0.13230 -3.23460 0.07320 H -0.12440 -1.60070 -1.89890 H -2.46260 -0.28910 -2.06240 H -4.09400 -1.87390 -0.89080 H -2.44740 -3.92420 -0.26250 H -2.72960 -2.90680 1.14120 C -0.60610 1.06640 0.04390 C -1.01670 1.65400 1.23860 C -0.67040 1.81730 -1.13180 C -1.49010 2.96310 1.25270 H -0.96780 1.08840 2.15830 C -1.14270 3.12190 -1.11810 H -0.34360 1.37630 -2.06570 C -1.55650 3.70090 0.07800 H -1.80850 3.40450 2.18900 H -1.18680 3.68800 -2.04030 H -1.92520 4.71880 0.09200 C 1.46660 -0.30670 -0.08310 C 2.13850 -0.30960 -1.30530 C 2.21450 -0.19120 1.09040 C 3.52390 -0.20380 -1.35510 H 1.58330 -0.38320 -2.23090 C 3.59920 -0.08980 1.04160 H 1.70750 -0.17950 2.04650 C 4.26040 -0.09640 -0.18140 H 4.02660 -0.20520 -2.31420 H 4.16180 -0.00520 1.96290 H 5.33940 -0.01720 -0.21980 TS1 for reaction 26 16 TS1-rec26-opt.gjf.log C -1.25850 0.69300 -0.67810 C -1.47080 0.99700 0.66820 C -2.54020 0.19850 1.17930 C -3.06150 -0.53580 0.16600 C -2.40790 -0.17310 -1.12650 O -0.43620 -1.72380 -0.03980 C 0.07120 -0.63850 -0.11360 C 1.28380 -0.04610 0.03590 Cl 1.63650 1.64580 -0.10450 Cl 2.67350 -1.08570 0.14180 H -0.71320 1.33120 -1.35620 H -0.88150 1.69730 1.24030 H -2.83420 0.15380 2.21690 H -3.84260 -1.27640 0.25560 H -3.08800 0.43310 -1.73920 H -2.11740 -1.03940 -1.71950 TS_AB for reaction 26 16 TS2-rec26.gjf.log C -1.13530 0.83890 -0.54260 C -1.44530 1.00350 0.88910 C -2.35480 0.03000 1.25950 C -2.71750 -0.67800 0.11480 C -2.36790 0.11970 -1.09720 O -0.63530 -1.50080 -0.34940 C -0.09990 -0.36560 -0.33300 C 1.19720 -0.05060 -0.01530 Cl 1.82870 1.56870 -0.08940 Cl 2.37870 -1.29160 0.18350 H -0.73450 1.68810 -1.08220 H -0.90660 1.66810 1.54750 H -2.61230 -0.24120 2.27190 H -3.31150 -1.57920 0.09830 H -3.15700 0.85050 -1.30750 H -2.18140 -0.47810 -1.98390 Product A for reaction 26 16 Pa26-opt.gjf.log C 1.12600 1.02420 0.29990 C 1.90560 0.97180 -1.01170 C 2.57430 -0.18300 -1.03020 C 2.22280 -0.88990 0.26320 C 2.11650 0.28130 1.24130 O 0.78790 -1.27550 0.15500 C 0.10580 -0.09610 0.15430 C -1.21800 -0.01780 0.02510 Cl -2.04690 1.50970 0.03370 Cl -2.21680 -1.41820 -0.15000 H 0.72510 1.98140 0.60950 H 1.80690 1.69780 -1.80490 H 3.14620 -0.61050 -1.83960 H 2.77060 -1.78270 0.54200 H 3.04870 0.82410 1.37960 H 1.68420 -0.00490 2.20000 Product B for reaction 26 16 Pb26-opt.gjf.log C -1.14600 -1.05680 -0.35290 C -0.48970 0.18320 -1.05120 C -1.46970 1.28110 -0.74690 C -2.57810 0.82980 -0.16580 C -2.57780 -0.66280 0.04730 O -0.01240 -1.31910 1.88030 C -0.10410 -0.92030 0.76580 C 0.73310 0.08220 -0.08460 Cl 2.09350 -0.82360 -0.84440 Cl 1.31640 1.55080 0.71680 H -1.06030 -2.00720 -0.87690 H -0.21030 0.11210 -2.10050 H -1.26700 2.31450 -0.98950 H -3.41550 1.45220 0.12210 H -3.32590 -1.15630 -0.57970 H -2.79610 -0.94160 1.08120 TS1 for reaction 27 32 TS1-rec27-opt.gjf.log C -1.76170 0.85010 0.19300 C -1.05030 0.79790 -1.12860 C -1.05190 1.02950 1.43540 C 0.02330 1.70490 -1.45840 C 0.21240 1.55290 1.65980 C 0.99690 2.20370 -0.63900 C 1.13970 2.04790 0.75410 O -2.96420 0.57840 0.18670 H 0.10440 1.95660 -2.51100 H 1.77120 2.79050 -1.12330 H 2.05380 2.44550 1.18100 H 0.51580 1.59150 2.70150 C -0.37770 -1.69740 0.98280 H -1.67090 0.81870 2.29890 C -0.49080 -0.98130 -1.23170 H -1.80440 0.76340 -1.90840 C 0.44980 -1.18500 -0.07950 C -1.66320 -1.73780 -0.88950 H -0.11780 -1.00990 -2.24680 C -1.60120 -2.09670 0.45230 H -0.06240 -1.85490 2.00080 H -2.51360 -1.88050 -1.53740 H -2.40100 -2.56020 1.00980 C 1.78840 -0.98190 -0.06240 C 2.63100 -1.26140 1.14760 C 2.56550 -0.60240 -1.28750 H 1.94090 -0.21280 -2.08630 H 3.09870 -1.48110 -1.66890 H 3.32220 0.14810 -1.05070 H 2.04760 -1.45040 2.04470 H 3.29620 -0.41760 1.34490 H 3.27150 -2.13210 0.96860 TS_AB for reaction 27 32 TS2-rec27.gjf.log C 1.70010 -0.93820 0.40040 C 1.09250 -0.84950 -1.00210 C 0.87720 -1.01950 1.59100 C 0.03540 -1.83580 -1.33730 C -0.46900 -1.26350 1.69360 C -1.07020 -2.09210 -0.61320 C -1.39110 -1.56210 0.68000 O 2.91790 -0.81690 0.48540 H 0.13760 -2.32660 -2.29880 H -1.82140 -2.73660 -1.05930 H -2.41010 -1.72830 1.01050 H -0.88790 -1.17490 2.69130 C 0.38550 1.89040 0.73690 H 1.44570 -0.87220 2.50130 C 0.63090 0.70550 -1.25330 H 1.93410 -0.98800 -1.67830 C -0.35440 1.14350 -0.18060 C 1.82100 1.55040 -0.99300 H 0.26080 0.74350 -2.27590 C 1.67380 2.18110 0.20210 H 0.01300 2.27890 1.67200 H 2.71290 1.53190 -1.59970 H 2.42010 2.78850 0.69250 C -1.70440 0.82630 -0.09870 C -2.52270 1.32570 1.06180 C -2.49810 0.49410 -1.33000 H -1.90870 -0.00780 -2.09220 H -2.87880 1.42830 -1.76180 H -3.36260 -0.12780 -1.09530 H -1.97650 1.28700 2.00210 H -3.43380 0.73710 1.17260 H -2.82680 2.36510 0.89060 Product A for reaction 27 32 Pa27-opt.gjf.log C 1.81820 -0.92600 0.47660 C 1.34120 -0.63420 -0.95140 C 0.86970 -1.31240 1.54410 C 0.41300 -1.68590 -1.50220 C -0.45520 -1.47400 1.46310 C -0.77400 -1.96150 -0.98120 C -1.33380 -1.29000 0.25410 O 3.00050 -0.82060 0.74050 H 0.74520 -2.21400 -2.38870 H -1.40320 -2.70560 -1.45560 H -2.29130 -1.76620 0.47400 H -0.97290 -1.73630 2.38010 C -0.11320 2.18800 0.61820 H 1.36390 -1.46420 2.49720 C 0.70750 0.79080 -1.04160 H 2.25400 -0.61200 -1.54600 C -0.43360 1.07810 -0.07580 C 1.68660 1.89510 -0.76010 H 0.34090 0.89440 -2.07040 C 1.19100 2.69430 0.19430 H -0.71510 2.65400 1.38430 H 2.64020 1.98200 -1.25850 H 1.66590 3.57580 0.60140 C -1.68730 0.24810 0.03730 C -2.54140 0.70860 1.22880 C -2.53500 0.38360 -1.24370 H -1.97560 0.09510 -2.13200 H -2.86050 1.41770 -1.36630 H -3.42420 -0.24970 -1.18300 H -1.98970 0.65230 2.16770 H -3.43460 0.08680 1.31700 H -2.87000 1.73980 1.09230 Product B for reaction 27 32 Pb27-opt.gjf.log C 1.90440 0.22350 0.00000 C 1.10730 0.11460 1.29560 C 1.10730 0.11460 -1.29560 C 0.40590 1.40640 1.60290 C 0.40590 1.40640 -1.60290 C -0.07660 2.30450 0.73160 C -0.07660 2.30450 -0.73160 O 3.09930 0.39410 0.00000 H 0.25970 1.60830 2.65860 H -0.56380 3.17150 1.16600 H -0.56380 3.17150 -1.16600 H 0.25970 1.60830 -2.65860 C 0.09930 -1.10850 -1.17730 H 1.82950 -0.09810 -2.08550 C 0.09930 -1.10850 1.17730 H 1.82950 -0.09810 2.08550 C -0.81160 -0.83420 -0.00000 C 0.87220 -2.30910 0.66710 H -0.39820 -1.26120 2.13210 C 0.87220 -2.30910 -0.66710 H -0.39820 -1.26120 -2.13210 H 1.41800 -2.98970 1.30590 H 1.41800 -2.98970 -1.30590 C -2.08140 -0.43450 0.00000 C -2.86240 -0.17310 -1.25920 C -2.86240 -0.17310 1.25920 H -2.30030 -0.38030 2.16660 H -3.77600 -0.77560 1.27770 H -3.17490 0.87520 1.29560 H -2.30030 -0.38020 -2.16660 H -3.17490 0.87520 -1.29560 H -3.77600 -0.77560 -1.27770 TS1 for reaction 28 35 TS1-rec28-opt.gjf.log C -1.67310 0.43840 -0.55960 C -0.62470 0.23620 -1.61720 C -1.38940 1.01700 0.74360 C 0.35340 1.25120 -1.93520 C -0.28150 1.79350 1.07640 C 0.99520 2.09360 -1.07580 C 0.77820 2.24970 0.30760 O -2.78000 -0.05190 -0.79750 H 0.66530 1.28290 -2.97420 H 1.78000 2.71140 -1.50090 H 1.48750 2.88720 0.82410 H -0.25380 2.11640 2.11320 C -0.18410 -1.53570 1.14470 C 0.19130 -1.35840 -1.14610 H -1.13910 -0.11140 -2.50750 C 0.81390 -1.11240 0.19860 C -0.90370 -2.25500 -0.88740 H 0.82110 -1.52840 -2.00950 C -1.14910 -2.28910 0.47960 H -0.13580 -1.39370 2.21160 H -1.52140 -2.70670 -1.64760 H -1.98970 -2.77830 0.94830 C 2.05680 -0.64120 0.45820 C 2.57850 -0.47600 1.85600 C 3.07070 -0.39190 -0.61830 H 2.63320 -0.32630 -1.61040 H 3.80690 -1.20430 -0.62300 H 3.62100 0.53170 -0.42790 H 1.80580 -0.55950 2.61560 H 3.06060 0.49800 1.96580 H 3.34380 -1.23170 2.06530 C -2.51510 0.90810 1.73890 H -3.30750 1.62350 1.49860 H -2.97460 -0.07830 1.70360 H -2.16720 1.11570 2.75150 TS_AB for reaction 28 35 TS2-rec28.gjf.log C 1.68090 -0.51170 -0.49760 C 0.69140 -0.08520 -1.58320 C 1.27590 -1.17480 0.74080 C -0.27080 -1.10850 -2.05660 C 0.04130 -1.73140 0.99130 C -1.07820 -1.84790 -1.27420 C -1.07590 -1.87740 0.15730 O 2.84630 -0.16120 -0.65870 H -0.38080 -1.19360 -3.13200 H -1.83500 -2.45470 -1.76140 H -1.92510 -2.37520 0.61150 H -0.10600 -2.08820 2.00660 C 0.13490 1.63050 1.19180 C -0.02970 1.31630 -1.10850 H 1.32140 0.21810 -2.41710 C -0.72980 1.11390 0.22540 C 1.06160 2.26540 -0.78610 H -0.66690 1.61470 -1.93830 C 1.17320 2.37760 0.56470 H -0.00700 1.56260 2.25930 H 1.74330 2.66730 -1.51930 H 1.94090 2.92510 1.09160 C -1.94970 0.49010 0.44620 C -2.47750 0.34900 1.84880 C -2.99670 0.42630 -0.62880 H -2.57570 0.37730 -1.62900 H -3.61530 1.33090 -0.56950 H -3.66180 -0.42710 -0.49130 H -1.69350 0.11100 2.56500 H -3.23380 -0.43490 1.89920 H -2.95570 1.28200 2.16970 C 2.36640 -1.28120 1.77440 H 3.14470 -1.97290 1.44160 H 2.86050 -0.32080 1.92400 H 1.97280 -1.63870 2.72640 Product A for reaction 28 35 Pa28-opt.gjf.log C -1.87510 -0.18580 0.34670 C -0.93740 0.29180 1.46220 C -1.45380 -1.17530 -0.68960 C -0.23340 -0.82250 2.19060 C -0.25030 -1.76450 -0.75860 C 0.62080 -1.64570 1.60190 C 0.95450 -1.59110 0.12840 O -2.99780 0.28010 0.30040 H -0.43140 -0.91600 3.25210 H 1.12620 -2.40320 2.18970 H 1.62200 -2.43020 -0.07850 H -0.09690 -2.44210 -1.59310 C 0.74110 1.83470 -1.24740 C 0.07050 1.35540 0.92090 H -1.59560 0.81220 2.15720 C 0.91890 0.92730 -0.26710 C -0.59490 2.61290 0.43680 H 0.72980 1.60360 1.76200 C -0.18820 2.87640 -0.81240 H 1.20360 1.81480 -2.22320 H -1.29990 3.17580 1.02960 H -0.48960 3.71860 -1.41930 C 1.79060 -0.30180 -0.28940 C 2.35830 -0.54180 -1.69690 C 2.97380 -0.13760 0.68560 H 2.63690 0.06370 1.70110 H 3.60780 0.69080 0.36580 H 3.58210 -1.04580 0.70480 H 1.56630 -0.65150 -2.43820 H 2.96870 -1.44710 -1.70950 H 2.99490 0.28940 -2.00340 C -2.51860 -1.47410 -1.71120 H -3.41700 -1.86620 -1.23110 H -2.82230 -0.56110 -2.22660 H -2.16510 -2.19710 -2.44620 Product B for reaction 28 35 Pb28-opt.gjf.log C -1.66130 0.36270 -0.54560 C -0.57400 0.35440 -1.61860 C -1.23210 0.03820 0.89470 C 0.21060 1.63350 -1.60130 C -0.53400 1.23790 1.48680 C 0.50020 2.39390 -0.53640 C 0.16330 2.20490 0.87340 O -2.80580 0.62310 -0.82660 H 0.59900 1.94880 -2.56380 H 1.09500 3.28060 -0.72960 H 0.57330 2.97130 1.52350 H -0.61270 1.30170 2.56790 C -0.23760 -1.21200 0.83140 C 0.34620 -0.92180 -1.42970 H -1.09760 0.27220 -2.57260 C 0.94180 -0.84440 -0.04100 C -0.54980 -2.13610 -1.28780 H 1.06110 -0.97960 -2.24740 C -0.87870 -2.30310 -0.00580 H 0.00750 -1.51100 1.84840 H -0.92730 -2.70780 -2.12460 H -1.56560 -3.04060 0.38430 C 2.18240 -0.52390 0.32000 C 2.63190 -0.46260 1.75450 C 3.25870 -0.15710 -0.66530 H 2.93330 -0.21440 -1.70130 H 4.13000 -0.80850 -0.54410 H 3.60190 0.86600 -0.48270 H 1.85850 -0.75270 2.46170 H 2.94450 0.55580 2.00590 H 3.50100 -1.10840 1.91410 C -2.46010 -0.30950 1.74060 H -3.14880 0.53270 1.78450 H -3.00060 -1.15370 1.31380 H -2.15160 -0.56690 2.75620 TS1 for reaction 29 35 TS1-rec29-opt.gjf.log C -1.40800 -1.48620 -0.16430 C -1.00260 -0.99960 1.19060 C -0.50010 -1.44460 -1.28340 C 0.29800 -1.28030 1.74190 C 0.88210 -1.34250 -1.31060 C 1.50390 -1.34760 1.10530 C 1.80750 -1.25890 -0.27430 O -2.59340 -1.78830 -0.32120 H 0.32610 -1.37440 2.82290 H 2.36640 -1.46960 1.75510 H 1.30950 -1.33250 -2.30900 C -1.19020 1.31650 -1.21270 H -1.00280 -1.62470 -2.22580 C -1.30040 0.86960 1.07000 H -1.80270 -1.22560 1.88750 C -0.38460 1.34540 -0.01890 C -2.61990 0.96930 0.52000 H -1.12180 1.15120 2.09880 C -2.52700 1.17210 -0.85350 H -0.83280 1.49390 -2.21330 H -3.53080 0.77980 1.06550 H -3.35930 1.16200 -1.54080 C 0.90230 1.75080 0.10350 C 1.71080 2.23020 -1.06550 C 1.59090 1.88770 1.42810 H 1.06910 1.38380 2.23650 H 1.68140 2.94890 1.68740 H 2.60740 1.48950 1.37960 H 1.22830 2.05640 -2.02340 H 2.68380 1.73190 -1.07930 H 1.91130 3.30320 -0.97410 C 3.27410 -1.17010 -0.62320 H 3.73720 -0.29060 -0.16400 H 3.82310 -2.04110 -0.25290 H 3.43360 -1.10680 -1.69920 TS_AB for reaction 29 35 TS2-rec29.gjf.log C -1.50920 -1.39180 -0.38740 C -1.15050 -0.97640 1.04070 C -0.54130 -1.32680 -1.46810 C 0.10700 -1.55110 1.58770 C 0.81100 -1.14080 -1.41450 C 1.31990 -1.51630 1.01310 C 1.67080 -1.01470 -0.29710 O -2.67830 -1.68230 -0.61120 H 0.03410 -1.97750 2.58210 H 2.15500 -1.88040 1.60560 H 1.30140 -1.04720 -2.37940 C -1.07650 1.70950 -0.93790 H -0.99960 -1.45720 -2.44110 C -1.20740 0.64370 1.12720 H -1.98770 -1.31530 1.64880 C -0.27280 1.26730 0.10140 C -2.55680 1.06630 0.66650 H -0.99100 0.90030 2.16320 C -2.45530 1.63260 -0.56040 H -0.72370 2.13470 -1.86500 H -3.46970 0.82040 1.18620 H -3.27930 1.96160 -1.17640 C 1.12440 1.34100 0.17290 C 1.87450 1.99980 -0.95370 C 1.80440 1.43350 1.51000 H 1.30470 0.85460 2.28160 H 1.80840 2.48350 1.82810 H 2.84640 1.11560 1.45770 H 1.51520 1.68140 -1.93100 H 2.94060 1.78310 -0.89230 H 1.76360 3.08860 -0.89310 C 3.15320 -0.97090 -0.58580 H 3.70260 -0.42890 0.18670 H 3.56670 -1.98510 -0.61370 H 3.36700 -0.50270 -1.54610 Product A for reaction 29 35 Pa29-opt.gjf.log C -1.63240 -1.43670 -0.44970 C -1.34110 -0.92550 0.96220 C -0.57280 -1.45580 -1.47980 C -0.14080 -1.58990 1.57980 C 0.72390 -1.15450 -1.36000 C 1.09240 -1.48250 1.10800 C 1.51310 -0.72280 -0.14170 O -2.75290 -1.81220 -0.73570 H -0.31300 -2.16520 2.48230 H 1.89700 -1.96290 1.65420 H 1.31030 -1.20970 -2.27260 C -0.77160 2.13340 -0.72630 H -0.95140 -1.75340 -2.45130 C -1.20240 0.62730 0.98160 H -2.23110 -1.17460 1.53930 C -0.15250 1.22570 0.05490 C -2.46730 1.33210 0.57900 H -0.95770 0.89700 2.01650 C -2.19580 2.19920 -0.40500 H -0.30780 2.73750 -1.49140 H -3.42860 1.12250 1.02330 H -2.90320 2.85160 -0.89740 C 1.31870 0.87070 0.06760 C 2.04840 1.63670 -1.04790 C 1.93140 1.30780 1.41600 H 1.44190 0.82720 2.26060 H 1.82240 2.38750 1.52950 H 2.99620 1.07390 1.46250 H 1.69820 1.34620 -2.03930 H 3.12360 1.47300 -0.99930 H 1.88360 2.70830 -0.93320 C 2.99100 -1.08130 -0.40430 H 3.63700 -0.73370 0.40190 H 3.09410 -2.16650 -0.46600 H 3.35610 -0.66340 -1.34060 Product B for reaction 29 35 Pb29-opt.gjf.log C -1.38600 -1.39890 0.05120 C -1.14400 -0.56110 1.30030 C -0.68090 -0.93220 -1.21500 C 0.19850 -0.88060 1.88990 C 0.76850 -1.32550 -1.21910 C 1.31680 -1.24780 1.24950 C 1.61040 -1.45190 -0.17990 O -2.08820 -2.38080 0.06810 H 0.26100 -0.77390 2.96770 H 2.18000 -1.41350 1.88750 H 1.17890 -1.48970 -2.21020 C -0.87540 0.63900 -1.36140 H -1.18480 -1.42770 -2.04650 C -1.29190 0.97750 0.92950 H -1.92440 -0.83020 2.01380 C -0.26350 1.28400 -0.13750 C -2.57900 1.15150 0.14690 H -1.22550 1.57630 1.83490 C -2.34260 0.95920 -1.15190 H -0.47160 0.96490 -2.31720 H -3.54650 1.30460 0.60490 H -3.08400 0.92880 -1.93840 C 0.89900 1.92260 -0.02100 C 1.85120 2.11340 -1.17010 C 1.40100 2.48920 1.27930 H 0.70160 2.36520 2.10260 H 1.62050 3.55650 1.17520 H 2.33790 2.00070 1.56480 H 1.47310 1.72460 -2.11240 H 2.79810 1.60570 -0.95970 H 2.08590 3.17380 -1.30630 C 3.05290 -1.81870 -0.44230 H 3.72320 -1.03480 -0.07610 H 3.32350 -2.73830 0.08460 H 3.24930 -1.96450 -1.50370 TS1 for reaction 30 19 TS1-rec30-opt.gjf.log C -0.47140 1.50600 -0.70930 C -1.63850 1.40720 -0.00400 C -2.34790 0.20840 0.17090 C -1.87500 -1.02090 -0.28900 C -0.21250 -1.37730 0.76970 C 0.85090 -0.69870 0.18250 O 1.37190 -1.17510 -0.96690 C 1.53360 0.45710 0.73530 O 2.56380 0.88160 0.21750 H -1.97020 2.27050 0.56380 H 0.10510 2.42060 -0.70180 H -3.17510 0.20960 0.87200 H -2.47720 -1.89720 -0.07970 H -1.34930 -1.07750 -1.23560 H -0.49510 -1.05890 1.76290 H -0.25170 -2.44650 0.60270 H -0.17500 0.76960 -1.44060 H 1.12620 0.86830 1.67140 H 2.14150 -0.60140 -1.15680 TS_AB for reaction 30 19 TS2-rec30.gjf.log C -0.03860 1.35460 -0.54200 C -1.40310 1.47510 -0.05160 C -2.24170 0.43170 0.04700 C -1.80930 -0.96010 -0.26560 C -0.57120 -1.37950 0.61020 C 0.68520 -0.72170 0.20000 O 1.42430 -1.27650 -0.70740 C 1.28430 0.52540 0.64380 O 2.45780 0.71690 0.17110 H -1.72570 2.44530 0.31200 H 0.54090 2.27020 -0.55030 H -3.23100 0.57610 0.46480 H -2.61340 -1.66940 -0.07200 H -1.52040 -1.07840 -1.31400 H -0.78900 -1.14830 1.65160 H -0.42030 -2.45550 0.51340 H 0.09070 0.81300 -1.47550 H 0.94940 0.96280 1.58780 H 2.22800 -0.59220 -0.67740 Product A for reaction 30 19 Pa30-opt.gjf.log C 0.21370 1.35930 -0.21400 C 1.70010 1.24320 -0.02270 C 2.34540 0.08540 0.06610 C 1.65610 -1.24510 -0.02570 C 0.26670 -1.12620 -0.65360 C -0.52040 0.02030 0.01090 O -0.64470 -0.23820 1.39600 C -1.89390 0.10280 -0.62120 O -2.91410 -0.02800 0.00740 H 2.24950 2.17580 0.05040 H 0.00360 1.74360 -1.22030 H 3.41750 0.08120 0.23070 H 2.26320 -1.94420 -0.60720 H 1.56440 -1.67530 0.97690 H 0.36040 -0.92190 -1.72460 H -0.28870 -2.05880 -0.53560 H -0.20280 2.08550 0.48870 H -1.90990 0.28750 -1.71330 H -1.59430 -0.28160 1.58890 Product B for reaction 30 19 Pb30-opt.gjf.log C -0.01230 -1.49310 -0.41440 C 1.42570 -1.47270 0.02270 C 2.19950 -0.39040 0.05760 C 1.75660 0.99540 -0.32940 C 0.55190 1.53120 0.48370 C -0.75490 0.87610 0.11080 O -1.63380 1.49150 -0.45730 C -0.97310 -0.60350 0.41870 O -2.30370 -0.96380 0.14600 H 1.85070 -2.41910 0.33910 H -0.41440 -2.50300 -0.34300 H 3.22450 -0.49740 0.39630 H 2.58350 1.69290 -0.19300 H 1.49990 1.03070 -1.39400 H 0.74450 1.37200 1.54800 H 0.43060 2.59990 0.30600 H -0.10920 -1.19440 -1.46420 H -0.76100 -0.76820 1.48250 H -2.70990 -0.19310 -0.28420 TS1 for reaction 31 20 TS1-rec31-opt.gjf.log C 0.56630 1.51830 0.75840 C 1.72820 1.36310 0.05760 C 2.36570 0.12880 -0.15860 C 1.80990 -1.08700 0.24470 C 0.15260 -1.34030 -0.82860 C -0.91030 -0.68670 -0.19370 C -1.49610 0.54570 -0.71720 O -2.51930 1.03650 -0.25750 H 2.12910 2.22570 -0.46590 H 0.05930 2.47300 0.78480 H 3.20430 0.10660 -0.84550 H 2.37380 -1.98540 0.02010 H 1.27800 -1.14050 1.19040 H 0.43680 -0.95570 -1.79810 H 0.17880 -2.42280 -0.76450 H 0.19330 0.76630 1.43620 H -1.00000 0.95260 -1.61380 H -2.32710 -0.70130 1.23040 N -1.46670 -1.16000 0.96290 H -1.40300 -2.14180 1.17050 TS_AB for reaction 31 20 TS2-rec31.gjf.log C 0.05820 -1.37580 -0.57460 C 1.43620 -1.46270 -0.10890 C 2.24750 -0.40210 0.02540 C 1.78030 0.99190 -0.22920 C 0.54150 1.36280 0.66480 C -0.72640 0.73330 0.21500 C -1.23900 -0.59250 0.60050 O -2.40900 -0.90400 0.22420 H 1.79730 -2.43420 0.21460 H -0.47800 -2.31710 -0.60420 H 3.24530 -0.53490 0.42660 H 2.57430 1.70760 -0.01510 H 1.49060 1.14180 -1.27510 H 0.75540 1.06300 1.68910 H 0.41450 2.44810 0.65620 H -0.09110 -0.82680 -1.50200 H -0.82000 -0.95950 1.55260 H -2.36250 0.81300 -0.85250 N -1.50920 1.34210 -0.64800 H -1.27910 2.20660 -1.10600 Product A for reaction 31 20 Pa31-opt.gjf.log C 0.12870 1.31180 -0.32340 C 1.61240 1.29780 -0.07360 C 2.32410 0.18230 0.06370 C 1.72790 -1.19310 -0.03170 C 0.31770 -1.17290 -0.62460 C -0.52730 -0.05520 0.02250 C -1.90290 -0.03890 -0.61260 O -2.93980 0.04840 -0.00840 H 2.10300 2.26270 -0.00120 H -0.06130 1.57770 -1.37130 H 3.38840 0.24970 0.26360 H 2.37540 -1.83620 -0.63430 H 1.70050 -1.64850 0.96460 H 0.37780 -0.99870 -1.70350 H -0.17330 -2.13410 -0.46460 H -0.35230 2.08800 0.27870 H -1.89260 -0.08470 -1.72230 H -1.53720 0.07500 1.79190 N -0.65620 -0.29500 1.45370 H 0.10110 0.13610 1.96760 Product B for reaction 31 20 Pb31-opt.gjf.log C 0.03540 -1.50180 -0.41790 C 1.47850 -1.43850 -0.00150 C 2.22070 -0.33480 0.04230 C 1.73520 1.04570 -0.31310 C 0.51060 1.52330 0.50290 C -0.78030 0.84500 0.12130 C -0.94440 -0.63820 0.41630 O -2.26080 -1.05970 0.15460 H 1.94100 -2.37610 0.28840 H -0.33250 -2.52410 -0.33740 H 3.25450 -0.41890 0.36050 H 2.54160 1.76340 -0.15630 H 1.48290 1.09560 -1.37860 H 0.70840 1.35080 1.56450 H 0.38600 2.59980 0.36250 H -0.08270 -1.21100 -1.46780 H -0.71960 -0.79800 1.47930 H -2.70520 -0.29460 -0.25280 N -1.76070 1.41220 -0.45250 H -1.59730 2.40100 -0.63300 TS1 for reaction 32 19 TS1-rec32-opt.gjf.log C -0.65790 1.58310 -0.69000 C -1.81980 1.58640 0.01760 C -2.65230 0.45830 0.18020 C -2.33700 -0.80480 -0.30780 C -0.73890 -1.41690 0.79220 C 0.41460 -0.91430 0.18620 O 0.79080 -1.47310 -0.97740 C 1.22660 0.12220 0.73350 H -2.06770 2.47080 0.59530 H 0.01320 2.42970 -0.66400 H -3.47420 0.54260 0.88250 H -3.04350 -1.60460 -0.12250 H -1.79030 -0.91080 -1.23760 H -0.97420 -1.04990 1.78010 H -0.96040 -2.46190 0.61830 H -0.40530 0.80250 -1.39130 H 0.86960 0.56180 1.66000 H 1.64960 -1.04740 -1.21090 S 2.70280 0.52300 0.08990 TS_AB for reaction 32 19 TS2-rec32.gjf.log C -0.23770 1.29300 -0.60500 C -1.55470 1.60670 -0.08880 C -2.52300 0.68770 0.06460 C -2.28020 -0.76050 -0.18270 C -1.07360 -1.27250 0.68420 C 0.24190 -0.82580 0.16690 O 0.74130 -1.53750 -0.80470 C 1.03160 0.26100 0.64960 H -1.73070 2.62210 0.25040 H 0.48130 2.10020 -0.61170 H -3.47320 0.98060 0.49540 H -3.15990 -1.35110 0.06990 H -2.04040 -0.96890 -1.22960 H -1.20720 -0.93730 1.71060 H -1.07120 -2.36300 0.66880 H -0.18330 0.70380 -1.51450 H 0.69700 0.72250 1.57260 H 1.68110 -1.14740 -0.92570 S 2.65320 0.37500 0.11370 Product A for reaction 32 19 Pa32-opt.gjf.log C 0.60230 1.36140 -0.24010 C 2.08100 1.24000 -0.00120 C 2.72260 0.08180 0.10330 C 2.03500 -1.24740 -0.01010 C 0.66030 -1.12800 -0.66860 C -0.14610 0.02140 -0.01810 O -0.24460 -0.23040 1.36800 C -1.48540 0.11030 -0.69010 H 2.62870 2.17200 0.09120 H 0.42440 1.73610 -1.25480 H 3.78920 0.07630 0.30000 H 2.65400 -1.94370 -0.58290 H 1.92210 -1.68210 0.98810 H 0.77570 -0.92300 -1.73670 H 0.09960 -2.05800 -0.56110 H 0.16480 2.09290 0.44350 H -1.42950 0.27470 -1.76660 H -1.19040 -0.25210 1.59460 S -2.91870 -0.01790 0.04320 Product B for reaction 32 19 Pb32-opt.gjf.log C 0.06590 -1.39710 0.47730 C -1.36150 -1.70700 0.10350 C -2.36980 -0.84910 -0.04750 C -2.32660 0.64650 0.12540 C -1.19230 1.37130 -0.63850 C 0.15610 1.05170 -0.03370 O 0.66520 1.79040 0.77630 C 0.76030 -0.30710 -0.38900 H -1.57880 -2.75860 -0.05250 H 0.66140 -2.30450 0.39030 H -3.33760 -1.26240 -0.31230 H -3.27480 1.07000 -0.20850 H -2.23690 0.90110 1.18750 H -1.22350 1.08340 -1.69120 H -1.33580 2.44870 -0.55600 H 0.13640 -1.08550 1.52520 H 0.56130 -0.52620 -1.43870 H 2.61670 0.51650 0.82830 S 2.58110 -0.32880 -0.21670 TS1 for reaction 33 50 TS1-rec33-opt.gjf.log C -0.78150 -0.25730 0.84380 C -0.39940 -2.19650 -1.31660 C -0.88310 -1.21000 -2.12210 C -2.10970 -0.55390 -1.91730 C -2.93610 -0.74660 -0.80460 C -2.08730 0.26380 0.61250 C -4.37040 -0.24320 -0.82470 C -4.49830 1.27000 -0.99580 C -2.34800 1.74040 0.32690 C -3.84560 2.02670 0.15750 C -1.78660 2.58160 1.48270 C -0.70640 -1.43160 1.69680 C 0.41520 0.33580 0.25350 C 1.72110 -1.20920 1.60610 O -1.66860 -2.08710 2.09690 O 0.33830 1.22790 -0.59980 N 0.58050 -1.81430 2.05980 C 1.71690 -0.19140 0.71410 C 2.98630 0.35520 0.19370 C 3.16810 1.73250 0.01700 C 4.04990 -0.49650 -0.12860 C 4.37870 2.23460 -0.43970 C 5.26300 0.00700 -0.58230 C 5.43330 1.37720 -0.73850 C 0.94480 -2.81170 -1.46700 H -2.82450 -1.69420 -0.28720 H -2.78360 -0.13730 1.34790 H -4.84950 -0.53570 0.11360 H -4.91090 -0.76380 -1.62080 H -4.04700 1.58370 -1.94250 H -5.55680 1.53430 -1.06160 H -1.82050 2.02390 -0.58130 H -3.97670 3.10190 0.00910 H -4.36640 1.77860 1.09110 H -0.70710 2.46820 1.56270 H -2.23660 2.28860 2.43520 H -0.24700 -0.83730 -2.91710 H -2.36350 0.23450 -2.61640 H 2.64300 -1.61170 2.00470 H 2.35090 2.40430 0.23270 H 3.91860 -1.56860 -0.04340 H 4.49930 3.30370 -0.56410 H 6.06950 -0.67340 -0.82670 H 6.37470 1.77320 -1.09820 H 0.63420 -2.59260 2.69810 H 1.56890 -2.27060 -2.17780 H 1.46150 -2.83810 -0.50440 H 0.85190 -3.85260 -1.79680 H -1.04660 -2.64590 -0.57410 H -2.00650 3.63880 1.31840 TS_AB for reaction 33 50 TS2-rec33.gjf.log C -0.84060 0.75820 -0.50210 C -0.46270 1.43470 2.13460 C -0.61110 0.10660 2.47290 C -1.62170 -0.67550 1.94040 C -2.67880 -0.10960 1.10000 C -2.19630 0.15820 -0.43250 C -4.00700 -0.88320 1.14150 C -4.01930 -2.12730 0.26210 C -2.36000 -1.09200 -1.34140 C -3.73670 -1.74020 -1.18490 C -2.10970 -0.70660 -2.80140 C -0.71650 2.14510 -0.88300 C 0.30490 -0.07500 -0.27060 C 1.70390 1.78570 -0.92390 O -1.64050 2.94800 -1.01450 O 0.14160 -1.23610 0.17310 N 0.59640 2.56850 -1.09520 C 1.63840 0.49830 -0.50590 C 2.87160 -0.29110 -0.31130 C 3.02630 -1.13410 0.79640 C 3.93350 -0.19470 -1.21870 C 4.20940 -1.83210 0.99780 C 5.11870 -0.89010 -1.01420 C 5.26340 -1.71130 0.09780 C 0.74860 2.23410 2.44400 H -2.88010 0.90310 1.45100 H -2.90350 0.91560 -0.77820 H -4.79550 -0.20690 0.79700 H -4.24550 -1.13070 2.17900 H -3.26300 -2.84240 0.60430 H -4.98630 -2.62920 0.34840 H -1.61390 -1.82690 -1.04430 H -3.78620 -2.62040 -1.83180 H -4.51530 -1.05080 -1.53550 H -1.09290 -0.34140 -2.95030 H -2.79810 0.07980 -3.12390 H 0.19200 -0.38560 3.00880 H -1.63150 -1.73510 2.16000 H 2.64920 2.27660 -1.11240 H 2.20610 -1.24810 1.48870 H 3.81980 0.41370 -2.10770 H 4.30820 -2.47640 1.86290 H 5.92360 -0.80140 -1.73340 H 6.18300 -2.26050 0.25570 H 0.69290 3.53140 -1.37860 H 1.58140 1.61570 2.77670 H 1.06270 2.80110 1.56440 H 0.52150 2.97470 3.21960 H -1.30360 1.99030 1.74380 H -2.25560 -1.57000 -3.45440 Product A for reaction 33 50 Pa33-opt.gjf.log C -0.84510 0.84420 -0.19050 C -1.24030 1.84720 0.99420 C -1.83850 1.07870 2.13400 C -2.82910 0.23710 1.86460 C -3.25770 0.10760 0.43300 C -2.02300 -0.19530 -0.48080 C -4.40480 -0.88420 0.22030 C -3.94280 -2.33110 0.34540 C -1.61210 -1.68580 -0.47240 C -2.83440 -2.59880 -0.66450 C -0.59420 -2.00400 -1.57210 C -0.73370 1.73220 -1.42680 C 0.47180 0.19180 0.28100 C 1.67170 1.32440 -1.50410 O -1.68860 2.30100 -1.91660 O 0.46650 -0.51710 1.26940 N 0.52080 1.90720 -1.97280 C 1.72040 0.49250 -0.44360 C 3.00010 -0.12710 -0.03690 C 3.38900 -0.18050 1.30620 C 3.86140 -0.66340 -1.00010 C 4.61110 -0.73140 1.66580 C 5.08590 -1.21230 -0.63950 C 5.46630 -1.24650 0.69660 C -0.09690 2.76710 1.42510 H -3.61800 1.09030 0.10720 H -2.35890 0.01810 -1.49820 H -4.82680 -0.73300 -0.77890 H -5.20340 -0.66110 0.93330 H -3.57120 -2.52100 1.35810 H -4.78060 -3.01440 0.18450 H -1.17350 -1.92150 0.49860 H -2.50220 -3.63890 -0.60440 H -3.23300 -2.45880 -1.67750 H 0.34420 -1.46180 -1.46500 H -1.00700 -1.76120 -2.55600 H -1.43640 1.21140 3.13060 H -3.30220 -0.36170 2.63410 H 2.56670 1.59020 -2.05090 H 2.72670 0.20560 2.06660 H 3.55750 -0.67230 -2.04010 H 4.89690 -0.75990 2.70990 H 5.73480 -1.62560 -1.40150 H 6.41660 -1.67950 0.98210 H 0.55910 2.52560 -2.76940 H 0.69520 2.21580 1.93300 H 0.34370 3.29790 0.57910 H -0.47830 3.51550 2.12150 H -2.02180 2.47200 0.55100 H -0.34780 -3.06770 -1.56830 Product B for reaction 33 50 Pb33-opt.gjf.log C -0.81630 -1.26920 -0.49410 C -0.55250 3.55570 -0.93880 C -0.28830 2.79990 0.12020 C -0.85320 1.44330 0.44180 C -1.96490 0.91500 -0.46530 C -2.14280 -0.60660 -0.26990 C -3.29540 1.65640 -0.24550 C -3.96840 1.30250 1.08300 C -2.78610 -0.95280 1.09900 C -4.11910 -0.20890 1.24610 C -2.97760 -2.45670 1.29100 C -0.76250 -2.54920 -1.15400 C 0.33530 -0.62990 -0.11310 C 1.66430 -2.44870 -0.87320 O -1.71950 -3.18350 -1.58950 O 0.32940 0.57750 0.47630 N 0.53020 -3.07350 -1.28080 C 1.63880 -1.22080 -0.28740 C 2.89500 -0.55800 0.12860 C 3.16180 0.77570 -0.20320 C 3.86750 -1.27150 0.83650 C 4.36580 1.36690 0.15220 C 5.07560 -0.68030 1.18780 C 5.32980 0.64240 0.84720 C 0.08030 4.88350 -1.21470 H -1.64860 1.06270 -1.50160 H -2.82490 -0.97230 -1.04310 H -3.96570 1.37370 -1.06350 H -3.15040 2.73530 -0.31760 H -3.38610 1.70280 1.91910 H -4.94550 1.78950 1.13570 H -2.11080 -0.59890 1.88790 H -4.56100 -0.44090 2.21920 H -4.81590 -0.58990 0.48960 H -2.02580 -2.98770 1.28870 H -3.58460 -2.87850 0.48870 H 0.44440 3.14550 0.84490 H -1.20720 1.45450 1.47540 H 2.59250 -2.96900 -1.06310 H 2.42000 1.34710 -0.74290 H 3.66490 -2.29370 1.13200 H 4.55490 2.39840 -0.11870 H 5.81220 -1.25150 1.73910 H 6.26740 1.10730 1.12470 H 0.57910 -3.96860 -1.74380 H 0.79920 5.15750 -0.44120 H 0.59940 4.87310 -2.17780 H -0.67500 5.67260 -1.27570 H -1.27420 3.21840 -1.67600 H -3.47200 -2.65610 2.24480 TS1 for reaction 34 31 TS1-rec34-freq C -2.38060 4.17850 0.09410 C -2.58060 2.80320 0.03410 C -1.48230 1.95000 0.01770 C -0.17830 2.49260 0.06050 C 0.01720 3.87130 0.11910 C -1.09180 4.70900 0.13610 C -1.48880 0.49580 -0.04000 Au -3.23610 -0.67330 -0.07160 P -5.19490 -1.87830 -0.09380 C 0.84900 1.51100 0.03230 C 1.91900 0.89210 0.00430 Au 3.63430 -0.13220 -0.06280 P 5.63510 -1.28610 -0.14400 C -0.37640 -0.17610 -0.04860 C 0.21460 -1.52450 -0.02160 C 0.67050 -1.98480 1.36680 H 5.92340 -1.97140 -1.33260 H 5.81900 -2.29750 0.80940 H 6.80130 -0.52760 0.02910 H -0.57710 -2.18660 -0.38570 H 1.02880 -1.59470 -0.74230 H -5.35060 -2.86510 0.89110 H -5.48430 -2.60900 -1.25560 H -6.38030 -1.14650 0.06790 H 1.06430 -3.00030 1.30930 H 1.45320 -1.33460 1.75650 H -0.16530 -1.97410 2.06730 H 1.01820 4.27880 0.15070 H -0.95120 5.78080 0.18180 H -3.58190 2.39520 0.00040 H -3.23470 4.84290 0.10780 TS_AB for reaction 34 31 TS2-rec34-freq-GM C -2.55800 4.09750 0.08060 C -2.60960 2.71300 0.01750 C -1.43300 1.96010 0.01340 C -0.19400 2.65670 0.07650 C -0.14650 4.05190 0.13750 C -1.33330 4.76580 0.13990 C -1.33410 0.51410 -0.04960 Au -3.05130 -0.70550 -0.07440 P -4.96380 -1.98450 -0.09080 C 0.89900 1.78710 0.05900 C 1.68100 0.83010 0.00810 Au 3.46110 -0.13850 -0.06140 P 5.52380 -1.15210 -0.14690 C -0.18350 -0.12330 -0.05930 C 0.28280 -1.53640 -0.02600 C 0.63950 -2.03990 1.37510 H 6.55210 -0.42670 -0.76480 H 5.59950 -2.37510 -0.82830 H 6.11650 -1.48260 1.08000 H -0.55460 -2.11990 -0.41860 H 1.10930 -1.68900 -0.71770 H -6.15020 -1.34170 -0.47430 H -5.35770 -2.56600 1.12390 H -4.98170 -3.10260 -0.93820 H 0.93400 -3.08920 1.32900 H 1.46620 -1.47060 1.80040 H -0.21840 -1.94770 2.04240 H 0.80710 4.55880 0.18270 H -1.30850 5.84620 0.18830 H -3.56470 2.20760 -0.02930 H -3.47880 4.66590 0.08330 Product A for reaction 34 31 Pa34-freq.gjf.log C -1.70220 4.18030 0.16550 C -2.22880 2.88730 0.10700 C -1.36180 1.80720 0.03870 C 0.02900 2.04750 0.03150 C 0.56150 3.32070 0.08950 C -0.32780 4.39730 0.15630 C -1.62630 0.36340 -0.03520 Au -3.50650 -0.48390 -0.05720 P -5.63580 -1.40160 -0.07840 C 0.67930 0.71910 -0.04020 C 1.92000 0.39500 -0.04410 Au 3.78140 -0.21370 -0.05660 P 5.99820 -0.95880 -0.07280 C -0.45410 -0.31070 -0.08460 C -0.17380 -1.77740 -0.15290 C 0.44900 -2.35290 1.12500 H 6.38280 -1.73660 -1.17270 H 6.39320 -1.75900 1.00700 H 6.97410 0.04640 -0.06730 H -1.11810 -2.28460 -0.35640 H 0.48660 -1.98340 -1.00170 H -5.98050 -2.21730 -1.16780 H -6.72010 -0.51020 -0.07510 H -5.99330 -2.24040 0.98920 H 0.61850 -3.42540 1.01690 H 1.41130 -1.88580 1.34700 H -0.20780 -2.19070 1.98120 H 1.62980 3.48910 0.08250 H 0.05970 5.40650 0.20020 H -3.29900 2.72560 0.11500 H -2.37440 5.02710 0.21840 Product B for reaction 34 31 Pb34-freq.gjf.log C -2.29940 4.04180 0.16810 C -2.32390 2.67200 0.06390 C -1.15130 1.88020 -0.00710 C 0.10110 2.67040 0.03160 C 0.10730 4.07060 0.13270 C -1.08360 4.74720 0.20420 C -1.14890 0.44930 -0.12170 Au -2.95660 -0.60690 -0.06340 P -4.95040 -1.77560 0.02560 C 1.07360 1.73310 -0.06700 C 1.31550 0.48860 -0.14870 Au 3.27850 -0.20320 -0.05810 P 5.44370 -0.97730 0.05430 C 0.03430 -0.25890 -0.21660 C 0.14220 -1.76300 -0.30590 C 0.35280 -2.41190 1.06530 H 6.33200 -0.51320 -0.92600 H 5.61460 -2.36480 -0.04770 H 6.15240 -0.69460 1.23030 H -0.76710 -2.15810 -0.76090 H 0.97130 -2.02100 -0.96790 H -6.09000 -1.15260 -0.50710 H -5.43060 -2.14170 1.29300 H -5.00580 -3.01380 -0.63380 H 0.45150 -3.49440 0.96820 H 1.25800 -2.03050 1.54350 H -0.49320 -2.19840 1.72120 H 1.05510 4.58870 0.15680 H -1.08610 5.82580 0.28610 H -3.27510 2.15820 0.03200 H -3.23300 4.58600 0.22090 TS1 for reaction 35 23 TS1-rec35-opt.gjf.log C 1.45840 0.93610 -0.62420 C 1.36140 -0.38450 0.13250 C 0.26110 -0.39810 1.29300 C -1.03200 0.34750 1.00980 C -0.75690 1.71940 0.36880 C 0.14630 1.67930 -0.86940 H 2.12270 1.54840 -0.00220 H 1.99600 0.74640 -1.55310 H -1.52450 0.53510 1.97320 H -1.70580 2.20430 0.12260 H -0.27770 2.34750 1.12740 H -0.38080 1.23230 -1.71060 H 0.37070 2.70450 -1.17570 H 0.84770 0.11290 2.06560 O 2.33780 -1.07930 0.30810 C -1.98280 -0.55730 0.24710 H -2.24880 -1.41620 0.86150 H -2.89470 -0.04790 -0.06740 C -1.33040 -1.14210 -1.09980 N -0.06620 -1.54170 -0.75450 H -1.98600 -1.98750 -1.37000 H -1.41070 -0.34050 -1.85250 H 0.10220 -1.41490 1.65040 TS_AB for reaction 35 23 TS2-rec35.gjf.log C 0.82760 1.31300 -0.65990 C 1.28400 -0.15450 0.06920 C 0.27000 -0.13100 1.39820 C -1.17880 -0.09610 0.96750 C -1.52060 1.25080 0.31590 C -0.64190 1.55580 -0.90320 H 1.25010 2.00250 0.06530 H 1.42620 1.32990 -1.56580 H -1.77390 -0.17410 1.88720 H -2.57450 1.27430 0.03040 H -1.37820 2.03530 1.06550 H -0.99480 1.01560 -1.78080 H -0.74430 2.61610 -1.16170 H 0.59240 0.74330 1.95530 O 2.47320 -0.01110 0.49480 C -1.47850 -1.31930 0.10820 H -1.43280 -2.21260 0.73580 H -2.48600 -1.27330 -0.31110 C -0.45060 -1.49030 -1.04200 N 0.90990 -1.20540 -0.71890 H -0.49370 -2.51360 -1.42390 H -0.75710 -0.85720 -1.88690 H 0.54460 -1.03100 1.94080 Product A for reaction 35 23 Pa35-opt.gjf.log C -0.31140 1.70680 0.43190 C -1.33380 -0.40610 0.07990 C -0.54360 -1.56660 -0.49560 C 0.88040 -1.00870 -0.74350 C 0.85690 0.37190 -1.47740 C 0.85060 1.63350 -0.58170 H -1.22640 2.05740 -0.04090 H -0.07220 2.39720 1.24310 H 1.42130 -1.71400 -1.37710 H 1.74590 0.43370 -2.10930 H -0.00040 0.39890 -2.15650 H 1.80080 1.68810 -0.04430 H 0.82080 2.52030 -1.22050 H -1.04220 -1.87990 -1.41130 O -2.40780 -0.05430 -0.35510 C 1.55990 -0.91000 0.62400 H 1.84490 -1.90650 0.96940 H 2.47640 -0.32100 0.56680 C 0.54390 -0.28900 1.62540 N -0.59850 0.37480 0.98750 H 0.14470 -1.06890 2.27480 H 1.02360 0.44000 2.27840 H -0.50230 -2.42700 0.17820 Product B for reaction 35 23 Pb35-opt.gjf.log C -1.53200 0.84660 0.72760 C -1.34600 -0.54770 0.15520 C 0.65340 -1.21120 -0.91980 C 1.38200 0.14160 -0.85520 C 0.40850 1.34330 -1.03060 C -0.42280 1.80490 0.19520 H -2.51810 1.17050 0.40150 H -1.53950 0.84530 1.81840 H 2.16430 0.21160 -1.61410 H 1.00790 2.20640 -1.33150 H -0.26460 1.13460 -1.86760 H 0.26190 2.05840 1.00560 H -0.90460 2.74450 -0.08110 H -0.02560 -1.33160 -1.75930 O -2.16580 -1.02730 -0.59790 C 1.96650 0.06870 0.56490 H 2.89160 -0.50970 0.56170 H 2.19590 1.04590 0.98900 C 0.85690 -0.68650 1.35460 N -0.10560 -1.17900 0.34980 H 1.27050 -1.55010 1.87750 H 0.36530 -0.06910 2.10180 H 1.36170 -2.04410 -0.91780 TS1 for reaction 36 23 TS1-rec36-opt.gjf.log C -0.95760 1.69400 0.23250 C -1.31650 0.20050 0.21030 C -0.48230 -0.55130 -0.95540 C 1.00360 -0.26950 -0.96410 C 1.24490 1.25270 -0.99140 C 0.52270 2.04670 0.10640 H -1.51950 2.11570 -0.60900 H -1.39680 2.11570 1.13630 H 1.39520 -0.68180 -1.90380 H 2.31970 1.44710 -0.95140 H 0.90440 1.61850 -1.96520 H 1.01760 1.91000 1.06610 H 0.61660 3.11230 -0.11900 H -0.96370 -0.10760 -1.83650 O -2.46010 -0.16320 0.38390 C 1.69840 -1.04940 0.12970 H 1.51680 -2.11390 0.01120 H 2.77160 -0.85880 0.16050 C 1.19460 -0.65060 1.62560 N -0.15370 -0.72450 1.49700 H 1.63450 -1.42220 2.27820 H 1.64640 0.33510 1.82280 F -0.73710 -1.90350 -1.00020 TS_AB for reaction 36 23 TS2-rec36.gjf.log C 0.13930 1.83020 0.02750 C -1.04650 0.64790 0.25760 C -0.56250 -0.40760 -0.99450 C 0.84130 -0.90510 -0.75150 C 1.84960 0.23480 -0.93850 C 1.58970 1.41500 0.00360 H -0.18960 2.23920 -0.92460 H -0.09610 2.53900 0.81610 H 1.01810 -1.64250 -1.54450 H 2.86230 -0.14770 -0.79800 H 1.78620 0.58260 -1.97420 H 1.96380 1.20560 1.00470 H 2.16320 2.28270 -0.34080 H -0.70020 0.20450 -1.88370 O -2.15730 1.15270 -0.08820 C 0.89920 -1.62410 0.59140 H 0.31110 -2.54050 0.52650 H 1.92460 -1.91030 0.83280 C 0.31550 -0.76030 1.74130 N -0.86800 -0.02840 1.43030 H 0.09460 -1.40040 2.59870 H 1.09300 -0.06550 2.08980 F -1.45000 -1.43930 -1.03680 Product A for reaction 36 23 Pa36-opt.gjf.log C 1.82940 0.64740 0.58970 C -0.40230 1.22290 0.06320 C -1.32880 0.22910 -0.64550 C -0.48310 -1.03740 -0.85040 C 0.91420 -0.68220 -1.46280 C 2.07240 -0.45910 -0.46150 H 2.03150 1.63410 0.17940 H 2.47820 0.50750 1.45560 H -1.00920 -1.68920 -1.55010 H 1.20760 -1.50650 -2.11530 H 0.81400 0.19310 -2.11160 H 2.28230 -1.40160 0.04910 H 2.97820 -0.21830 -1.02380 H -1.65350 0.68380 -1.58090 O -0.23100 2.33960 -0.37300 C -0.35380 -1.72140 0.51400 H -1.28690 -2.22260 0.76710 H 0.42330 -2.48530 0.48030 C -0.04670 -0.63850 1.58470 N 0.42170 0.63710 1.02290 H -0.94880 -0.42860 2.15630 H 0.70880 -0.97820 2.29220 F -2.48200 -0.07000 0.09300 Product B for reaction 36 23 Pb36-opt.gjf.log C 2.09720 -0.05620 0.44320 C 1.11890 1.08020 0.20540 C -1.03560 0.62920 -0.59690 C -0.97860 -0.89450 -0.72490 C 0.43230 -1.34710 -1.19460 C 1.57360 -1.40150 -0.14680 H 3.02130 0.25030 -0.04260 H 2.32230 -0.17430 1.50450 H -1.72720 -1.25450 -1.43160 H 0.32960 -2.36100 -1.58800 H 0.74350 -0.72610 -2.04080 H 1.27040 -2.06490 0.66390 H 2.42010 -1.89810 -0.62400 H -0.65490 1.19330 -1.44430 O 1.42560 2.05670 -0.43770 C -1.28490 -1.30990 0.72220 H -2.35980 -1.31160 0.89370 H -0.90690 -2.30180 0.96670 C -0.60340 -0.18740 1.55340 N -0.22760 0.86690 0.58460 H -1.29770 0.24810 2.27050 H 0.26450 -0.52890 2.11120 F -2.35050 1.03680 -0.37730 TS1 for reaction 37 23 TS1-rec37-opt.gjf.log C -1.08610 0.20820 1.43960 C -1.06800 -0.72840 0.22820 C -0.49630 -0.01410 -1.09610 C 0.76030 0.80450 -0.87610 C 0.57970 1.78150 0.30020 C 0.12260 1.12860 1.61100 H -1.99200 0.80330 1.28940 H -1.25630 -0.40310 2.32550 H 0.90740 1.40030 -1.78490 H 1.51180 2.33050 0.45900 H -0.16810 2.51650 -0.00540 H 0.94390 0.58350 2.07370 H -0.13580 1.91850 2.32100 O -1.97320 -1.51550 0.04050 C 1.95570 -0.12100 -0.79930 H 2.08380 -0.67190 -1.72830 H 2.87330 0.42000 -0.56720 C 1.89380 -1.23030 0.39850 N 0.64690 -1.72120 0.19730 H 2.71310 -1.92940 0.16640 H 2.09830 -0.67710 1.32750 H -0.41250 -0.74780 -1.89570 F -1.54220 0.85060 -1.43580 TS_AB for reaction 37 23 TS2-rec37.gjf.log C 0.81130 -0.32160 1.44330 C 1.03880 0.73850 0.11370 C 0.45700 -0.29770 -1.10890 C -0.98980 -0.65280 -0.86370 C -1.13220 -1.55940 0.36850 C -0.55290 -0.92890 1.64030 H 1.56930 -1.05590 1.19150 H 1.14340 0.29450 2.27250 H -1.30070 -1.23710 -1.73880 H -2.18490 -1.80700 0.51650 H -0.60950 -2.49480 0.16190 H -1.24860 -0.21760 2.08220 H -0.42750 -1.71350 2.39610 O 2.28680 0.85990 -0.03490 C -1.80760 0.63270 -0.82770 H -1.79870 1.09040 -1.81980 H -2.85070 0.41870 -0.58550 C -1.23760 1.66030 0.18160 N 0.18350 1.79450 0.17280 H -1.66520 2.64510 -0.02290 H -1.58330 1.40150 1.19130 H 0.64680 0.28350 -2.00710 F 1.24540 -1.40820 -1.13890 Product A for reaction 37 23 Pa37-opt.gjf.log C -1.55170 1.25680 0.19010 C 0.69140 0.93590 -0.49560 C 1.37190 -0.42680 -0.33940 C 0.32650 -1.31610 0.36260 C -0.35120 -0.59920 1.57260 C -1.66390 0.16360 1.27450 H -1.13880 2.17660 0.59790 H -2.53190 1.48980 -0.22930 H 0.85470 -2.19640 0.73160 H -0.58220 -1.35750 2.32350 H 0.37710 0.07160 2.03570 H -2.43280 -0.55620 0.98250 H -2.02290 0.62030 2.20030 O 1.18410 1.96170 -0.09850 C -0.68070 -1.70750 -0.72140 H -0.24630 -2.46030 -1.38290 H -1.57100 -2.15210 -0.27670 C -1.02730 -0.43370 -1.54680 N -0.64890 0.82330 -0.89180 H -0.51470 -0.46780 -2.50910 H -2.09280 -0.38000 -1.76700 H 1.67040 -0.86860 -1.29580 F 2.51240 -0.29050 0.42680 Product B for reaction 37 23 Pb37-opt.gjf.log C -1.28500 1.51130 0.11380 C -1.43070 0.02600 0.43500 C 0.45410 -1.36760 -0.15220 C 1.46230 -0.30620 -0.60490 C 0.78230 0.84040 -1.39270 C 0.03710 1.92090 -0.57930 H -2.14010 1.73410 -0.52290 H -1.42690 2.09890 1.02490 H 2.23610 -0.75790 -1.22820 H 1.56710 1.35190 -1.95510 H 0.10860 0.40430 -2.13450 H 0.72480 2.35250 0.14960 H -0.19840 2.73740 -1.26500 O -2.45510 -0.56190 0.20450 C 2.00150 0.12920 0.76320 H 2.77520 -0.55990 1.10490 H 2.44000 1.12590 0.74930 C 0.74640 0.03550 1.68300 N -0.29390 -0.68550 0.92340 H 0.96730 -0.53040 2.58920 H 0.37930 1.00920 2.00040 H 0.95450 -2.25180 0.25600 F -0.36650 -1.79530 -1.16280 TS1 for reaction 38 23 TS1-rec38-opt.gjf.log C 1.41750 0.18310 -0.69590 C 0.81190 -0.98020 0.10710 C -0.11460 -0.50040 1.30700 C -1.02250 0.68380 1.02000 C -0.26400 1.81110 0.29540 C 0.51130 1.36800 -0.95240 H 1.85310 -0.21800 -1.61150 H -1.35330 1.08780 1.98620 H -0.96010 2.61140 0.03090 H 0.44930 2.24030 1.00290 H -0.15820 1.12640 -1.77640 H 1.13830 2.19140 -1.30240 H 0.67330 -0.22900 2.01850 O 1.42910 -2.00960 0.25380 C -2.28810 0.20500 0.33830 H -2.82050 -0.49750 0.97720 H -2.95870 1.01870 0.05940 C -1.98570 -0.57090 -1.04720 N -0.96450 -1.42370 -0.74960 H -2.93190 -1.08610 -1.28040 H -1.78340 0.22160 -1.78780 H -0.64150 -1.35580 1.72710 F 2.49090 0.63710 0.10440 TS_AB for reaction 38 23 TS2-rec38.gjf.log C 1.26590 0.31730 -0.72830 C 0.58490 -1.08040 0.03420 C -0.05650 -0.31440 1.38550 C -1.11280 0.68430 0.97580 C -0.48700 1.87800 0.24240 C 0.32560 1.45840 -0.99090 H 1.71730 -0.12700 -1.61080 H -1.53870 1.06790 1.91310 H -1.26170 2.58680 -0.05600 H 0.17330 2.40170 0.93730 H -0.31970 1.21100 -1.83060 H 0.94580 2.29590 -1.32400 H 0.81470 0.11420 1.86880 O 1.55390 -1.78720 0.43370 C -2.22020 -0.03300 0.21290 H -2.73930 -0.70930 0.89640 H -2.96290 0.67210 -0.16630 C -1.65990 -0.87520 -0.96260 N -0.43900 -1.57390 -0.71150 H -2.40410 -1.61360 -1.27230 H -1.53370 -0.22140 -1.83720 H -0.43950 -1.14660 1.96790 F 2.26110 0.73040 0.11230 Product A for reaction 38 23 Pa38-opt.gjf.log C 1.21260 -0.85070 0.50430 C 0.30320 1.35380 0.01150 C -1.07480 1.40210 -0.62740 C -1.58420 -0.04690 -0.74830 C -0.52700 -0.96780 -1.43190 C 0.42220 -1.72300 -0.48290 H 1.50020 -1.43650 1.38280 H -2.48200 -0.04880 -1.36900 H -1.05060 -1.72040 -2.02550 H 0.05850 -0.37670 -2.14160 H -0.15070 -2.44740 0.10030 H 1.14570 -2.30290 -1.05960 H -0.96560 1.89430 -1.59300 O 1.21960 2.05460 -0.32730 C -1.93730 -0.52000 0.66640 H -2.87620 -0.06090 0.98350 H -2.09290 -1.59940 0.69340 C -0.80300 -0.08120 1.63690 N 0.45060 0.31000 0.97330 H -1.13000 0.77750 2.22300 H -0.56670 -0.86790 2.35430 H -1.76500 2.00480 -0.02840 F 2.37710 -0.42450 -0.09840 Product B for reaction 38 23 Pb38-opt.gjf.log C -1.44170 0.35930 0.60780 C -0.84310 -0.95220 0.09350 C 1.33360 -1.06630 -0.81760 C 1.63310 0.44190 -0.80890 C 0.36540 1.28790 -1.12450 C -0.64420 1.55390 0.02080 H -1.45760 0.40420 1.69780 H 2.41420 0.69980 -1.52670 H 0.70150 2.27220 -1.45970 H -0.16050 0.84120 -1.97260 H -0.13710 2.07290 0.83520 H -1.40150 2.24590 -0.35010 H 0.78260 -1.42390 -1.68270 O -1.44310 -1.64160 -0.69330 C 2.10690 0.62040 0.64340 H 3.15980 0.35050 0.73260 H 2.00220 1.64130 1.00970 C 1.22040 -0.39510 1.42380 N 0.50270 -1.18720 0.40230 H 1.83670 -1.08210 2.00500 H 0.53460 0.07740 2.12190 H 2.24720 -1.65670 -0.71170 F -2.76430 0.43360 0.20020 TS1 for reaction 39 31 TS1-rec39-opt.gjf.log C 0.84360 -0.25560 -0.62790 C 0.39740 0.87400 0.03630 C 0.25630 0.78450 1.54140 C -0.54780 -0.48830 1.93700 C -0.79860 -1.25600 0.64240 C 0.57640 -1.59030 0.02000 H 1.26680 0.74630 1.95600 H 1.12290 -0.18540 -1.66890 H 0.00240 -1.10740 2.64380 H -1.48500 -0.21610 2.42010 H 1.32620 -1.86180 0.76190 H 0.53910 -2.38660 -0.71960 H -0.20030 1.69240 1.93270 C 0.46080 2.22520 -0.59850 H 1.34610 2.75380 -0.23310 H 0.52220 2.17220 -1.68530 H -0.40220 2.83110 -0.31850 H -1.46010 -2.11220 0.78460 C -1.32750 -0.25960 -0.40010 C -2.36880 0.75670 -0.01440 H -3.30500 0.20090 0.12020 H -2.17600 1.29020 0.91020 H -2.53660 1.47770 -0.81360 C -1.57700 -0.76490 -1.80440 H -2.60190 -1.14860 -1.83320 H -1.52470 0.04670 -2.53060 H -0.91840 -1.56780 -2.12280 N 3.38650 -0.27560 -0.40360 H 3.72930 -0.25390 0.55150 H 3.76260 -1.11410 -0.83520 H 3.79780 0.51720 -0.88590 TS_AB for reaction 39 31 TS2-rec39.gjf.log C -0.86360 0.33120 0.90470 C 0.06860 0.81330 -0.07050 C -0.56590 0.08450 -1.39220 C -0.25810 -1.41110 -1.21660 C 0.45700 -1.45000 0.15140 C -0.62540 -1.08980 1.18370 H -1.61540 0.32580 -1.51010 H -1.58260 0.93850 1.43300 H -1.15910 -2.02320 -1.21470 H 0.38200 -1.78390 -2.01320 H -1.53700 -1.68930 1.18510 H -0.24320 -1.14150 2.21380 H -0.01180 0.55250 -2.20440 C 0.27240 2.30280 -0.22480 H -0.67230 2.81180 -0.42160 H 0.70800 2.73270 0.67750 H 0.94350 2.51270 -1.05680 H 0.98830 -2.37280 0.36910 C 1.32450 -0.16080 0.14910 C 2.35670 -0.07960 -0.97620 H 3.13020 -0.82890 -0.79790 H 1.96060 -0.25550 -1.97260 H 2.84630 0.89460 -0.97770 C 2.06010 0.12990 1.46500 H 2.81310 -0.63850 1.64420 H 2.58090 1.08580 1.40240 H 1.41710 0.17340 2.34350 N -3.51750 0.19400 0.12480 H -3.76400 -0.57460 -0.49180 H -4.04480 0.05890 0.98290 H -3.87520 1.04180 -0.30550 Product A for reaction 39 31 Pa39-opt.gjf.log C -1.19980 0.23500 0.71120 C -0.16440 0.65580 -0.35460 C -0.35910 -0.25060 -1.59760 C 0.11310 -1.65710 -1.12840 C 0.51640 -1.40670 0.33710 C -0.78630 -1.19360 1.13770 H -1.38070 -0.24540 -1.99240 H -1.20970 0.93650 1.54290 H -0.66400 -2.41810 -1.21120 H 0.95490 -2.00830 -1.72100 H -1.54230 -1.94300 0.88840 H -0.63360 -1.24490 2.21370 H 0.24550 0.12850 -2.41900 C -0.15260 2.14390 -0.64940 H -1.08260 2.47940 -1.12100 H -0.00340 2.73440 0.25630 H 0.64820 2.39010 -1.34640 H 1.15990 -2.17410 0.76200 C 1.12740 0.02420 0.29320 C 2.37650 0.14490 -0.58800 H 3.18460 -0.44780 -0.15690 H 2.23880 -0.19160 -1.61250 H 2.71930 1.18010 -0.62400 C 1.50250 0.59320 1.67010 H 2.35570 0.04410 2.07030 H 1.80440 1.63810 1.58360 H 0.71610 0.54070 2.42180 N -2.63330 0.28330 0.18650 H -2.86980 1.22240 -0.14280 H -2.75060 -0.36020 -0.59910 H -3.30050 0.02170 0.91450 Product B for reaction 39 31 Pb39-opt.gjf.log C 0.61760 0.55620 -0.76800 C -0.63110 0.93200 -0.20390 C 1.17070 0.20590 0.77700 C 0.64740 -1.21290 1.02770 C -0.35690 -1.39710 -0.12620 C 0.46860 -0.86560 -1.31070 H 2.25250 0.28700 0.58400 H 1.24320 1.29820 -1.25000 H 1.45470 -1.93950 0.94000 H 0.20490 -1.33040 2.01320 H 1.42970 -1.36400 -1.41950 H -0.04170 -0.88630 -2.27120 H 0.90310 0.93840 1.53790 C -1.04910 2.30460 0.11270 H -0.23880 3.02450 0.02050 H -1.82070 2.56900 -0.62360 H -1.52480 2.37870 1.09090 H -0.76710 -2.39790 -0.23230 C -1.45450 -0.29520 0.04090 C -2.20480 -0.30760 1.37780 H -2.64470 -1.29270 1.53550 H -1.55630 -0.08850 2.22490 H -3.01660 0.41960 1.38020 C -2.50170 -0.36870 -1.11290 H -3.02070 -1.32350 -1.03010 H -3.23620 0.42930 -1.01010 H -2.06400 -0.30440 -2.10680 N 4.30630 0.22910 -0.01150 H 4.55960 0.04920 -0.97790 H 4.74460 1.10870 0.24380 H 4.75910 -0.48970 0.54470 TS1 for reaction 40 37 TS1-rec40-opt.gjf.log C 1.11660 -2.34540 -0.29510 C 2.04670 -1.62550 0.50690 C 3.41200 -1.98860 0.50360 C 3.79930 -3.04960 -0.27840 C 2.85340 -3.74680 -1.05890 C 1.50150 -3.41150 -1.08220 C -0.04210 -0.73940 0.73810 C 1.35990 -0.59710 1.15370 H 4.12810 -1.43700 1.09760 H 4.83550 -3.35540 -0.30890 H 3.19260 -4.57430 -1.66890 H 0.79880 -3.95930 -1.69460 H -0.97800 -2.04690 -0.60340 N -0.13620 -1.78430 -0.11530 S -1.24080 0.28810 1.26150 O -0.74820 1.97210 -0.48600 C -2.70740 -0.23320 0.42460 C -2.77820 -0.25080 -0.97160 C -3.81060 -0.54250 1.22290 C -3.97350 -0.62470 -1.56700 H -1.93380 0.07570 -1.56190 C -4.99670 -0.91460 0.60520 H -3.74510 -0.49910 2.30230 C -5.07630 -0.95950 -0.78310 H -4.05150 -0.63130 -2.64600 H -5.85850 -1.16230 1.20980 H -6.00680 -1.24060 -1.25830 C 1.89530 0.37890 2.12430 H 2.13310 -0.13260 3.06280 H 2.82060 0.81150 1.74230 H 1.20670 1.19260 2.33680 C 0.48790 1.87410 -0.66870 O 1.11970 0.81260 -0.86890 C 1.32440 3.17540 -0.49730 F 2.46580 3.12720 -1.18700 F 0.64870 4.26330 -0.85690 F 1.64320 3.29470 0.82060 TS_AB for reaction 40 37 TS2-rec40.gjf.log C -0.49860 2.29990 -0.50400 C -1.53020 1.98720 0.43780 C -2.70870 2.77060 0.49010 C -2.81820 3.83260 -0.36960 C -1.78030 4.12070 -1.28570 C -0.61320 3.36970 -1.37210 C 0.19020 0.46370 0.58480 C -1.14370 0.85560 1.14110 H -3.49780 2.52870 1.18890 H -3.70140 4.45540 -0.36170 H -1.90320 4.96240 -1.95580 H 0.15800 3.61160 -2.08990 H 1.38170 1.36300 -0.88660 N 0.52900 1.39960 -0.34950 S 1.32250 -0.41150 1.51710 O 0.11310 -2.58370 -0.29250 C 2.80400 -0.28090 0.52660 C 2.93980 -1.05520 -0.62590 C 3.82420 0.56120 0.96930 C 4.12030 -0.96050 -1.35380 H 2.14560 -1.72430 -0.92710 C 4.99960 0.63500 0.23240 H 3.70470 1.14370 1.87330 C 5.14500 -0.12090 -0.92710 H 4.24210 -1.55720 -2.24800 H 5.80070 1.28040 0.56700 H 6.06400 -0.06170 -1.49520 C -1.81300 0.18010 2.26330 H -1.42020 0.58850 3.20270 H -2.88700 0.35240 2.24470 H -1.62340 -0.89140 2.26370 C -0.90810 -1.95220 -0.42310 O -1.04160 -0.65800 -0.50290 C -2.29300 -2.67320 -0.47920 F -3.04440 -2.21670 -1.48760 F -2.15980 -3.98530 -0.59870 F -2.95080 -2.41260 0.67880 Product A for reaction 40 37 Pa40-opt.gjf.log C -0.20020 2.21410 -0.27900 C -1.33660 1.74360 0.36620 C -2.53370 2.41670 0.23790 C -2.55620 3.56590 -0.55730 C -1.40400 4.02480 -1.19050 C -0.18880 3.35020 -1.06020 C 0.49840 0.31230 0.74540 C -0.97110 0.51510 1.16970 H -3.43240 2.06240 0.72540 H -3.48380 4.10750 -0.68280 H -1.44840 4.91850 -1.79780 H 0.70760 3.70200 -1.55290 H 1.80200 1.40680 -0.38620 N 0.87060 1.32540 0.00480 S 1.42970 -1.01530 1.24180 O -0.99650 -0.78540 -1.23210 C 2.95110 -0.73300 0.34530 C 3.02400 -1.09990 -0.99970 C 4.04740 -0.18950 1.01320 C 4.21690 -0.90300 -1.68390 H 2.16650 -1.53340 -1.49810 C 5.23520 -0.00540 0.31470 H 3.97800 0.07640 2.05970 C 5.31820 -0.35930 -1.02810 H 4.28780 -1.18620 -2.72560 H 6.09520 0.40950 0.82330 H 6.24710 -0.21810 -1.56460 C -1.08350 0.72410 2.67720 H -0.46880 1.56750 2.98970 H -2.12300 0.93820 2.92100 H -0.76940 -0.17320 3.20940 C -1.73490 -1.14270 -0.36430 O -1.78620 -0.64130 0.87830 C -2.77870 -2.28420 -0.51130 F -4.00800 -1.79950 -0.29960 F -2.71520 -2.80070 -1.72930 F -2.53070 -3.24360 0.38840 Product B for reaction 40 37 Pb40-opt.gjf.log C -2.35090 0.01710 -0.80970 C -2.61150 -1.03090 0.14950 C -3.93510 -1.54630 0.29020 C -4.91820 -1.02210 -0.49040 C -4.63420 0.02690 -1.42010 C -3.38050 0.56160 -1.58930 C -0.36400 -0.40400 0.25170 C -1.44090 -1.33520 0.79840 H -4.14060 -2.33650 0.99850 H -5.93220 -1.38930 -0.41590 H -5.45050 0.41440 -2.01690 H -3.19120 1.35470 -2.29900 H -0.61210 1.08920 -1.27120 N -1.05560 0.33100 -0.77560 S 0.08170 0.71000 1.67080 O 1.63370 -2.11780 1.35480 C 0.62420 2.16400 0.80370 C 1.87420 2.18650 0.17800 C -0.19530 3.29590 0.79240 C 2.29010 3.34000 -0.47430 H 2.51850 1.31910 0.20900 C 0.23820 4.44840 0.14980 H -1.15580 3.27260 1.29000 C 1.47560 4.46860 -0.48750 H 3.25700 3.36050 -0.95930 H -0.38820 5.33070 0.14960 H 1.81010 5.36840 -0.98680 C -1.23250 -2.33370 1.86210 H -2.17980 -2.67420 2.27380 H -0.68950 -3.19690 1.46590 H -0.59960 -1.93760 2.65800 C 1.68660 -1.71970 0.23770 O 0.75610 -0.99010 -0.41760 C 2.89170 -1.94510 -0.71960 F 2.48280 -2.45420 -1.88560 F 3.48590 -0.76070 -0.95460 F 3.76620 -2.76520 -0.16340 TS1 for reaction 41 37 TS1-rec41-opt.gjf.log C 1.18340 -2.28910 -0.38480 C 2.07240 -1.63580 0.52260 C 3.44720 -1.97890 0.53760 C 3.88140 -2.94540 -0.33310 C 2.97530 -3.57480 -1.21540 C 1.61760 -3.26320 -1.25780 C -0.04420 -0.81870 0.75460 C 1.34590 -0.70000 1.24430 H 4.12860 -1.48300 1.21470 H 4.92270 -3.23310 -0.35540 H 3.35230 -4.33200 -1.89080 H 0.94810 -3.75870 -1.94610 H -0.90730 -2.03190 -0.72000 N -0.08460 -1.77360 -0.19710 S -1.28200 0.09350 1.38300 O -0.80220 2.06150 -0.25220 C -2.71320 -0.33370 0.44420 C -2.72900 -0.23230 -0.95020 C -3.85070 -0.69630 1.16940 C -3.90140 -0.54150 -1.62190 H -1.85800 0.12500 -1.48010 C -5.01360 -1.00080 0.47630 H -3.82630 -0.74750 2.24980 C -5.03760 -0.92820 -0.91320 H -3.93380 -0.46100 -2.70000 H -5.90030 -1.29070 1.02340 H -5.94970 -1.16000 -1.44700 C 1.81430 0.22390 2.29220 H 2.73520 -0.13730 2.74490 H 2.02090 1.20110 1.84490 H 1.06490 0.37520 3.06970 C 0.40300 1.93560 -0.54720 O 1.01280 0.87470 -0.80600 C 1.27830 3.22630 -0.49530 F 2.23650 3.21780 -1.43190 F 0.56170 4.34390 -0.64160 F 1.89580 3.29180 0.71520 TS_AB for reaction 41 37 TS2-rec41.gjf.log C -0.61290 2.29200 -0.56560 C -1.59100 2.03080 0.45260 C -2.76210 2.83100 0.53740 C -2.91560 3.84480 -0.36740 C -1.92870 4.07960 -1.35790 C -0.77210 3.32000 -1.47630 C 0.13540 0.51980 0.57680 C -1.17030 0.94190 1.18720 H -3.50620 2.63340 1.29610 H -3.79140 4.47700 -0.33990 H -2.08690 4.88970 -2.05840 H -0.04020 3.52130 -2.24520 H 1.24630 1.35600 -0.99960 N 0.41530 1.39740 -0.42960 S 1.31080 -0.27150 1.51940 O 0.24640 -2.56560 -0.23780 C 2.78010 -0.16260 0.51740 C 2.84790 -0.78570 -0.72960 C 3.87310 0.51660 1.05580 C 4.03040 -0.69810 -1.45370 H 2.00310 -1.34580 -1.10410 C 5.05020 0.58200 0.32170 H 3.80550 0.98840 2.02700 C 5.12710 -0.01870 -0.93140 H 4.09660 -1.17630 -2.42190 H 5.90440 1.10590 0.72890 H 6.04640 0.03720 -1.49930 C -1.82170 0.27000 2.31950 H -2.60560 0.88800 2.75000 H -2.27170 -0.66220 1.96280 H -1.10230 -0.00050 3.09470 C -0.82350 -2.01000 -0.37860 O -1.07620 -0.74950 -0.45250 C -2.13640 -2.85790 -0.45710 F -2.89410 -2.50040 -1.50530 F -1.88360 -4.16150 -0.54640 F -2.86660 -2.64920 0.66530 Product A for reaction 41 37 Pa41-opt.gjf.log C -0.15380 2.20580 -0.29490 C -1.29510 1.75890 0.35850 C -2.47650 2.46200 0.25030 C -2.47900 3.61780 -0.53580 C -1.32250 4.05270 -1.17840 C -0.12270 3.34770 -1.06700 C 0.51120 0.28420 0.70980 C -0.94780 0.51940 1.15200 H -3.37690 2.12680 0.74750 H -3.39410 4.18330 -0.64600 H -1.35120 4.95230 -1.77810 H 0.77810 3.67900 -1.56480 H 1.83060 1.36650 -0.41980 N 0.89760 1.29050 -0.03070 S 1.41370 -1.06610 1.19520 O -1.10940 -0.74120 -1.28300 C 2.95680 -0.78610 0.33650 C 3.09680 -1.24200 -0.97440 C 4.00270 -0.14750 1.00140 C 4.30540 -1.04020 -1.62910 H 2.27720 -1.74350 -1.47130 C 5.20590 0.04410 0.33260 H 3.87990 0.18990 2.02180 C 5.35550 -0.40000 -0.97750 H 4.42630 -1.38940 -2.64580 H 6.02550 0.53650 0.83860 H 6.29590 -0.25090 -1.49150 C -1.03760 0.72570 2.66060 H -0.39750 1.55200 2.96640 H -2.06870 0.96550 2.91510 H -0.73720 -0.18050 3.18500 C -1.80110 -1.10150 -0.37860 O -1.79240 -0.62140 0.86830 C -2.85540 -2.23710 -0.48830 F -4.07360 -1.76430 -0.19490 F -2.86840 -2.72930 -1.72140 F -2.56150 -3.22290 0.37030 Product B for reaction 41 37 Pb41-opt.gjf.log C -2.39070 0.29810 -0.78010 C -2.74880 -0.72510 0.17740 C -4.11470 -1.12110 0.31190 C -5.04150 -0.50940 -0.47160 C -4.65970 0.51210 -1.39990 C -3.36420 0.93300 -1.56440 C -0.45650 -0.30270 0.28540 C -1.61580 -1.13480 0.82730 H -4.39220 -1.89000 1.01880 H -6.08490 -0.78240 -0.40250 H -5.43600 0.97140 -1.99860 H -3.09990 1.70660 -2.27100 H -0.56480 1.20230 -1.25000 N -1.07480 0.49590 -0.74140 S 0.10940 0.75760 1.69480 O 1.41200 -2.19530 1.36770 C 0.93810 2.06200 0.81240 C 2.25890 1.88680 0.39300 C 0.27470 3.26930 0.57960 C 2.90650 2.91720 -0.27660 H 2.77740 0.96010 0.59540 C 0.93410 4.29570 -0.08470 H -0.74400 3.39980 0.91950 C 2.24590 4.11830 -0.51570 H 3.92880 2.78280 -0.60420 H 0.42520 5.23400 -0.26190 H 2.75640 4.92040 -1.03240 C -1.49200 -2.15160 1.88570 H -2.46530 -2.41980 2.28890 H -1.01650 -3.05140 1.48480 H -0.83730 -1.80680 2.68790 C 1.45080 -1.82530 0.23890 O 0.59320 -1.00650 -0.39470 C 2.56830 -2.22510 -0.76740 F 2.04140 -2.74650 -1.88170 F 3.28080 -1.13670 -1.10320 F 3.38060 -3.11570 -0.21440 TS1 for reaction 42 37 TS1-rec42-opt-freq-nw.gjf.out C 1.37740 -2.22840 -0.39470 C 2.21690 -1.50750 0.51550 C 3.62030 -1.72850 0.51330 C 4.12620 -2.64140 -0.37230 C 3.26730 -3.33970 -1.25460 C 1.88750 -3.15150 -1.28200 C 0.03860 -0.90290 0.78850 C 1.41780 -0.66750 1.26790 H 4.26080 -1.18500 1.19310 H 5.18770 -2.83900 -0.40830 H 3.70330 -4.05310 -1.94170 H 1.25750 -3.69830 -1.96790 H -0.72990 -2.18480 -0.68620 N 0.07400 -1.83040 -0.19050 S -1.25220 -0.08750 1.42940 O -0.98560 2.07620 0.03890 C -2.64050 -0.55260 0.45250 C -2.61990 -0.42990 -0.94050 C -3.78450 -0.96280 1.14090 C -3.76140 -0.76530 -1.64950 H -1.74120 -0.04920 -1.44170 C -4.91610 -1.29540 0.41010 H -3.78650 -1.03140 2.22020 C -4.90360 -1.20060 -0.97820 H -3.76510 -0.67280 -2.72700 H -5.80670 -1.62550 0.92690 H -5.79140 -1.45570 -1.54140 C 1.80340 0.29320 2.31550 H 2.80670 0.09020 2.68120 H 1.79110 1.30710 1.90330 H 1.10290 0.27790 3.15210 C 0.14810 2.00390 -0.48640 O 0.72980 1.00150 -0.93240 C 0.97000 3.33480 -0.49910 F 1.78570 3.41700 -1.56270 F 0.19530 4.43050 -0.49640 F 1.75130 3.39310 0.61090 TS_AB for reaction 42 37 TS2-rec42.gjf.log C -0.55020 2.28900 -0.61260 C -1.52400 2.10970 0.43220 C -2.63430 2.99570 0.53190 C -2.73060 4.00720 -0.37940 C -1.74740 4.16060 -1.39370 C -0.65300 3.31950 -1.52990 C 0.10690 0.49260 0.54900 C -1.16060 1.01480 1.17780 H -3.37200 2.86090 1.30980 H -3.55530 4.70390 -0.34140 H -1.86140 4.97470 -2.09780 H 0.07670 3.46000 -2.31350 H 1.24350 1.25100 -1.05570 N 0.41100 1.32720 -0.49130 S 1.28510 -0.24280 1.54490 O 0.17060 -2.66370 -0.10110 C 2.75210 -0.20840 0.53390 C 2.81220 -0.90300 -0.67470 C 3.85100 0.49690 1.02390 C 3.99080 -0.86470 -1.40950 H 1.96060 -1.47180 -1.01860 C 5.02540 0.51130 0.28260 H 3.78800 1.03040 1.96270 C 5.09390 -0.16260 -0.93310 H 4.04690 -1.39400 -2.35140 H 5.88300 1.05680 0.65310 H 6.00960 -0.14240 -1.50930 C -1.83080 0.39330 2.32660 H -2.62750 1.02350 2.71200 H -2.25900 -0.56300 2.01050 H -1.12100 0.17280 3.12710 C -0.86110 -2.05620 -0.30160 O -1.06640 -0.79180 -0.39500 C -2.20390 -2.84730 -0.45980 F -2.87320 -2.47670 -1.56500 F -2.00150 -4.16640 -0.52390 F -3.00340 -2.60310 0.60240 Product A for reaction 42 37 Pa42-opt.gjf.log C -0.13480 2.20180 -0.30370 C -1.27590 1.76380 0.35630 C -2.45020 2.48060 0.26390 C -2.44680 3.64110 -0.51510 C -1.29070 4.06700 -1.16520 C -0.09760 3.34840 -1.06850 C 0.52020 0.27170 0.68770 C -0.93280 0.51890 1.14190 H -3.34860 2.15300 0.76920 H -3.35620 4.21800 -0.61260 H -1.31390 4.97100 -1.75840 H 0.80390 3.67180 -1.56940 H 1.84240 1.35400 -0.44170 N 0.90870 1.27520 -0.05390 S 1.41140 -1.08710 1.16750 O -1.18980 -0.70670 -1.31910 C 2.96600 -0.80780 0.32970 C 3.13920 -1.30120 -0.96280 C 3.98780 -0.13090 0.99390 C 4.35680 -1.09950 -1.60090 H 2.33660 -1.82860 -1.46000 C 5.19980 0.06190 0.34180 H 3.83740 0.23970 1.99860 C 5.38270 -0.42030 -0.95060 H 4.50170 -1.47550 -2.60470 H 5.99930 0.58760 0.84620 H 6.32920 -0.26790 -1.45230 C -1.01110 0.71880 2.65110 H -0.35890 1.53580 2.95530 H -2.03800 0.96900 2.91240 H -0.71520 -0.19280 3.16840 C -1.84060 -1.07780 -0.38870 O -1.78980 -0.61750 0.86020 C -2.89450 -2.21590 -0.47390 F -4.10850 -1.75280 -0.14420 F -2.94480 -2.70200 -1.71140 F -2.57900 -3.21150 0.36630 Product B for reaction 42 37 Pb42-opt.gjf.log C -2.39250 0.34430 -0.77210 C -2.76490 -0.66840 0.19260 C -4.13610 -1.04730 0.32850 C -5.05270 -0.42950 -0.46080 C -4.65650 0.58080 -1.39660 C -3.35660 0.98480 -1.56330 C -0.46930 -0.27410 0.29670 C -1.63930 -1.08940 0.84360 H -4.42320 -1.80710 1.04100 H -6.09970 -0.68790 -0.39160 H -5.42650 1.04530 -1.99910 H -3.08080 1.75000 -2.27400 H -0.55670 1.21530 -1.25810 N -1.07490 0.52600 -0.73420 S 0.12440 0.77890 1.69670 O 1.39800 -2.18540 1.38170 C 0.99620 2.05210 0.80850 C 2.33000 1.85430 0.44500 C 0.35280 3.25630 0.51470 C 3.01230 2.85950 -0.22870 H 2.83070 0.92870 0.69270 C 1.04530 4.25670 -0.15580 H -0.67850 3.40270 0.80630 C 2.37130 4.05750 -0.52960 H 4.04460 2.70680 -0.51440 H 0.54910 5.19050 -0.38490 H 2.90710 4.83900 -1.05240 C -1.52410 -2.10540 1.90340 H -2.50000 -2.36200 2.30750 H -1.06160 -3.01070 1.50010 H -0.86670 -1.76530 2.70500 C 1.41100 -1.83410 0.24470 O 0.56590 -1.00760 -0.38290 C 2.49160 -2.28480 -0.78020 F 1.92810 -2.82050 -1.87020 F 3.22810 -1.22830 -1.16060 F 3.29650 -3.18730 -0.22690 TS1 for reaction 43 37 TS1-rec43-opt.gjf.log C 1.42450 -2.20820 -0.39630 C 2.25070 -1.47230 0.51520 C 3.65900 -1.66370 0.50930 C 4.18190 -2.56250 -0.38020 C 3.33570 -3.27610 -1.26350 C 1.95260 -3.11740 -1.28760 C 0.06130 -0.91670 0.79570 C 1.43540 -0.65400 1.27310 H 4.28920 -1.10980 1.19020 H 5.24720 -2.73780 -0.41910 H 3.78570 -3.97760 -1.95390 H 1.33290 -3.67490 -1.97420 H -0.68320 -2.21160 -0.68140 N 0.11430 -1.83830 -0.18900 S -1.24220 -0.12320 1.43640 O -1.02450 2.06710 0.10690 C -2.62040 -0.60270 0.45340 C -2.59550 -0.47440 -0.93920 C -3.76200 -1.02900 1.13580 C -3.73030 -0.82000 -1.65390 H -1.71830 -0.08310 -1.43530 C -4.88670 -1.37230 0.39910 H -3.76740 -1.10180 2.21480 C -4.86980 -1.27160 -0.98870 H -3.73090 -0.72340 -2.73100 H -5.77520 -1.71540 0.91110 H -5.75230 -1.53490 -1.55640 C 1.80170 0.31570 2.31960 H 2.81370 0.14230 2.67630 H 1.75540 1.32970 1.91000 H 1.10930 0.27780 3.16220 C 0.08590 2.01310 -0.47010 O 0.65760 1.02590 -0.95700 C 0.89220 3.35400 -0.50080 F 1.63640 3.47110 -1.61310 F 0.10990 4.44180 -0.42110 F 1.74330 3.39410 0.55680 TS_AB for reaction 43 37 TS2-rec43.gjf.log C -1.25900 1.74240 -0.76260 C -2.09900 1.67160 0.39730 C -3.41970 2.19360 0.35460 C -3.84900 2.75780 -0.81620 C -2.99450 2.80800 -1.94320 C -1.69550 2.30520 -1.94190 C -0.05580 0.69080 0.80110 C -1.40350 1.02390 1.39400 H -4.05770 2.14050 1.22500 H -4.84480 3.16910 -0.89360 H -3.36970 3.25870 -2.85290 H -1.06820 2.35700 -2.81930 H 0.71530 1.02170 -1.10790 N -0.04150 1.17720 -0.45820 S 1.31920 0.42430 1.77240 O 0.53420 -1.60920 -1.00650 C 2.66640 0.60870 0.61690 C 3.28120 -0.53230 0.10660 C 3.12130 1.88760 0.29540 C 4.36450 -0.38390 -0.75050 H 2.90820 -1.51410 0.35910 C 4.20140 2.01900 -0.56790 H 2.63920 2.76200 0.71110 C 4.82130 0.88640 -1.08780 H 4.84760 -1.26260 -1.15620 H 4.55980 3.00590 -0.82810 H 5.66490 0.99470 -1.75690 C -1.80050 0.68950 2.76300 H -1.71980 -0.39180 2.90420 H -1.11270 1.15340 3.47660 H -2.81400 1.01350 2.98020 C -0.40630 -1.88620 -0.28590 O -1.00240 -1.18990 0.60300 C -1.05180 -3.31480 -0.39010 F -2.34910 -3.22770 -0.74140 F -0.43300 -4.07450 -1.30100 F -0.99000 -3.95870 0.79090 Product A for reaction 43 37 Pa43-opt.gjf.log C -0.13350 2.20130 -0.30460 C -1.27440 1.76400 0.35630 C -2.44820 2.48180 0.26550 C -2.44450 3.64270 -0.51300 C -1.28870 4.06790 -1.16390 C -0.09610 3.34830 -1.06870 C 0.52120 0.27070 0.68580 C -0.93140 0.51860 1.14110 H -3.34630 2.15480 0.77160 H -3.35360 4.22050 -0.60920 H -1.31160 4.97230 -1.75650 H 0.80530 3.67120 -1.57000 H 1.84320 1.35330 -0.44380 N 0.90960 1.27400 -0.05610 S 1.41170 -1.08840 1.16550 O -1.19800 -0.70270 -1.32260 C 2.96710 -0.80920 0.32920 C 3.14270 -1.30550 -0.96190 C 3.98730 -0.12960 0.99320 C 4.36090 -1.10400 -1.59870 H 2.34130 -1.83470 -1.45900 C 5.19990 0.06310 0.34230 H 3.83480 0.24360 1.99660 C 5.38520 -0.42200 -0.94870 H 4.50750 -1.48200 -2.60160 H 5.99790 0.59130 0.84640 H 6.33210 -0.26950 -1.44960 C -1.00880 0.71780 2.65040 H -0.35580 1.53410 2.95450 H -2.03540 0.96860 2.91220 H -0.71310 -0.19420 3.16700 C -1.84420 -1.07560 -0.38970 O -1.78930 -0.61750 0.85940 C -2.89770 -2.21430 -0.47270 F -4.11120 -1.75270 -0.13860 F -2.95200 -2.69920 -1.71080 F -2.57940 -3.21110 0.36510 Product B for reaction 43 37 Pb43-opt.gjf.log C -2.39240 0.34670 -0.77170 C -2.76570 -0.66530 0.19350 C -4.13730 -1.04320 0.32960 C -5.05330 -0.42510 -0.46020 C -4.65610 0.58450 -1.39650 C -3.35600 0.98750 -1.56340 C -0.47010 -0.27270 0.29730 C -1.64060 -1.08700 0.84450 H -4.42490 -1.80240 1.04230 H -6.10050 -0.68260 -0.39100 H -5.42570 1.04930 -1.99920 H -3.07950 1.75230 -2.27430 H -0.55600 1.21500 -1.25950 N -1.07490 0.52770 -0.73360 S 0.12530 0.77970 1.69700 O 1.39810 -2.18500 1.38210 C 0.99940 2.05140 0.80880 C 2.33420 1.85320 0.44950 C 0.35640 3.25480 0.51070 C 3.01810 2.85720 -0.22440 H 2.83450 0.92820 0.70040 C 1.05050 4.25390 -0.16010 H -0.67580 3.40130 0.79850 C 2.37760 4.05440 -0.52980 H 4.05120 2.70410 -0.50700 H 0.55450 5.18680 -0.39310 H 2.91450 4.83480 -1.05310 C -1.52600 -2.10310 1.90440 H -2.50210 -2.35960 2.30780 H -1.06340 -3.00840 1.50130 H -0.86940 -1.76260 2.70650 C 1.40900 -1.83430 0.24480 O 0.56450 -1.00760 -0.38220 C 2.48730 -2.28770 -0.78150 F 1.92180 -2.82370 -1.87040 F 3.22540 -1.23330 -1.16400 F 3.29170 -3.19150 -0.22870 TS1 for reaction 44 37 TS1-rec44-opt.gjf.log C 1.45540 -2.19650 -0.39600 C 2.27350 -1.44950 0.51410 C 3.68410 -1.62430 0.50730 C 4.21680 -2.51820 -0.38100 C 3.37840 -3.24350 -1.26270 C 1.99380 -3.10110 -1.28620 C 0.07830 -0.92050 0.79610 C 1.44880 -0.64080 1.27200 H 4.30820 -1.06220 1.18710 H 5.28400 -2.68120 -0.42040 H 3.83630 -3.94080 -1.95210 H 1.38010 -3.66690 -1.97150 H -0.65200 -2.22790 -0.67800 N 0.14140 -1.84160 -0.18910 S -1.23280 -0.13830 1.43410 O -1.04970 2.05410 0.12630 C -2.60660 -0.63410 0.45330 C -2.58390 -0.50900 -0.93960 C -3.74330 -1.06990 1.13780 C -3.71570 -0.86750 -1.65250 H -1.71070 -0.11070 -1.43740 C -4.86500 -1.42650 0.40270 H -3.74720 -1.14010 2.21690 C -4.85020 -1.32890 -0.98530 H -3.71810 -0.77370 -2.72980 H -5.74950 -1.77730 0.91620 H -5.73040 -1.60250 -1.55170 C 1.80440 0.33660 2.31550 H 2.81980 0.17860 2.66940 H 1.74200 1.34890 1.90390 H 1.11520 0.29050 3.16030 C 0.05260 2.01740 -0.46930 O 0.62900 1.04190 -0.97160 C 0.83820 3.37070 -0.50160 F 1.58410 3.49710 -1.61150 F 0.03830 4.44650 -0.42750 F 1.68460 3.42720 0.55890 TS_AB for reaction 44 37 TS2-rec44.gjf.log C -1.87060 1.45100 -0.71550 C -2.63340 0.83010 0.33210 C -4.05520 0.86430 0.29670 C -4.65510 1.50510 -0.75030 C -3.87200 2.11220 -1.76570 C -2.48320 2.10000 -1.77020 C -0.37530 0.54800 0.68790 C -1.75700 0.28430 1.24090 H -4.63310 0.39230 1.07820 H -5.73190 1.55590 -0.81880 H -4.38420 2.60820 -2.58010 H -1.91530 2.57230 -2.55810 H 0.22100 1.64870 -1.00350 N -0.53910 1.29840 -0.44050 S 0.98530 0.70000 1.72450 O 0.19770 -2.48940 1.57800 C 2.21340 1.35890 0.61100 C 2.71240 0.57030 -0.42760 C 2.69340 2.64800 0.83560 C 3.69100 1.09600 -1.26120 H 2.34120 -0.43250 -0.58620 C 3.68360 3.15340 0.00180 H 2.29520 3.24770 1.64250 C 4.17770 2.38210 -1.04550 H 4.07710 0.49510 -2.07370 H 4.06130 4.15330 0.16770 H 4.94460 2.78310 -1.69490 C -2.02370 -0.38070 2.51920 H -3.08350 -0.57340 2.65820 H -1.45140 -1.30590 2.59370 H -1.67560 0.26840 3.33170 C 0.06590 -2.25180 0.39630 O -0.37340 -1.19550 -0.19140 C 0.52080 -3.31250 -0.66450 F 1.62050 -2.86760 -1.30940 F 0.82630 -4.48010 -0.09170 F -0.42970 -3.53840 -1.58620 Product A for reaction 44 37 Pa44-opt.gjf.log C -0.13260 2.20170 -0.30480 C -1.27380 1.76440 0.35570 C -2.44740 2.48260 0.26520 C -2.44330 3.64390 -0.51290 C -1.28720 4.06900 -1.16350 C -0.09480 3.34900 -1.06850 C 0.52140 0.27060 0.68490 C -0.93100 0.51890 1.14040 H -3.34550 2.15570 0.77130 H -3.35210 4.22200 -0.60880 H -1.30980 4.97370 -1.75570 H 0.80680 3.67180 -1.56940 H 1.84390 1.35360 -0.44390 N 0.91010 1.27400 -0.05660 S 1.41130 -1.08890 1.16430 O -1.20040 -0.70240 -1.32380 C 2.96720 -0.81000 0.32880 C 3.14400 -1.30800 -0.96150 C 3.98650 -0.12900 0.99260 C 4.36260 -1.10670 -1.59770 H 2.34320 -1.83800 -1.45850 C 5.19950 0.06350 0.34240 H 3.83300 0.24570 1.99540 C 5.38600 -0.42330 -0.94780 H 4.51010 -1.48590 -2.60000 H 5.99680 0.59290 0.84640 H 6.33320 -0.27080 -1.44820 C -1.00810 0.71820 2.64970 H -0.35470 1.53430 2.95370 H -2.03460 0.96950 2.91170 H -0.71270 -0.19390 3.16630 C -1.84530 -1.07520 -0.39000 O -1.78920 -0.61710 0.85890 C -2.89890 -2.21400 -0.47160 F -4.11230 -1.75250 -0.13680 F -2.95440 -2.69930 -1.70960 F -2.58010 -3.21070 0.36600 Product B for reaction 44 37 Pb44-opt.gjf.log C -2.39260 0.34790 -0.77140 C -2.76620 -0.66380 0.19400 C -4.13790 -1.04130 0.33010 C -5.05360 -0.42290 -0.45970 C -4.65610 0.58640 -1.39630 C -3.35590 0.98890 -1.56330 C -0.47050 -0.27190 0.29760 C -1.64130 -1.08590 0.84490 H -4.42580 -1.80030 1.04300 H -6.10100 -0.67990 -0.39040 H -5.42560 1.05130 -1.99900 H -3.07900 1.75330 -2.27430 H -0.55600 1.21550 -1.25960 N -1.07490 0.52840 -0.73350 S 0.12590 0.78000 1.69700 O 1.39800 -2.18480 1.38240 C 1.00090 2.05110 0.80870 C 2.33620 1.85280 0.45140 C 0.35820 3.25410 0.50840 C 3.02100 2.85620 -0.22250 H 2.83610 0.92800 0.70370 C 1.05300 4.25260 -0.16250 H -0.67460 3.40060 0.79440 C 2.38080 4.05290 -0.53000 H 4.05450 2.70290 -0.50350 H 0.55710 5.18500 -0.39750 H 2.91820 4.83280 -1.05350 C -1.52680 -2.10210 1.90470 H -2.50290 -2.35790 2.30860 H -1.06540 -3.00770 1.50080 H -0.86940 -1.76240 2.70640 C 1.40780 -1.83470 0.24480 O 0.56370 -1.00800 -0.38200 C 2.48530 -2.28920 -0.78190 F 1.91930 -2.82400 -1.87100 F 3.22500 -1.23560 -1.16400 F 3.28870 -3.19430 -0.22950 TS1 for reaction 45 18 TS1-rec45-opt.gjf.log C 1.17250 0.80090 -0.36200 C 1.17250 -0.80090 -0.36200 C 0.00000 -1.36230 0.29770 C -1.17250 -0.80090 -0.36200 C -1.17250 0.80090 -0.36200 C 0.00000 1.36230 0.29770 H 0.00000 -2.37900 0.65320 H -2.14500 -1.26310 -0.27800 H 2.14500 -1.26310 -0.27800 H 2.14500 1.26310 -0.27800 C 0.75740 -0.00000 -1.57330 H 1.33370 -0.00000 -2.48660 C -0.75740 0.00000 -1.57330 H -1.33370 0.00000 -2.48660 H 0.00000 2.37900 0.65320 N 0.00000 -0.57580 2.05520 N 0.00000 0.57580 2.05520 H -2.14500 1.26310 -0.27800 TS_AB for reaction 45 18 TS2-rec45.gjf.log C 0.31660 -0.79830 -1.14850 C 0.31880 0.81300 -1.13870 C 0.08710 1.55200 0.10970 C 0.94810 1.17090 1.06270 C 0.94510 -1.18480 1.04830 C 0.08320 -1.55190 0.09080 H -0.71750 2.26200 0.24370 H 0.93630 1.49870 2.09340 H 0.06060 1.24580 -2.09560 H 0.05740 -1.21880 -2.11060 C 1.56400 0.00460 -0.95470 H 2.38690 0.00770 -1.65730 C 1.79210 -0.00510 0.58000 H 2.83020 -0.00840 0.90930 H -0.72330 -2.26130 0.21630 N -3.05390 0.00890 -0.36980 N -2.95930 -0.00920 0.71680 H 0.93240 -1.52530 2.07490 Product A for reaction 45 18 Pa45-opt.gjf.log C -0.88620 1.17740 -1.07670 C -0.88610 -1.17740 -1.07680 C -0.08840 -1.55230 -0.06770 C -0.40180 -0.80590 1.15850 C -0.40190 0.80580 1.15860 C -0.08840 1.55230 -0.06750 H 0.72410 -2.26150 -0.14360 H -0.20760 -1.23360 2.13270 H -0.80790 -1.51190 -2.10260 H -0.80800 1.51200 -2.10240 C -1.76110 0.00000 -0.65720 H -2.77560 -0.00000 -1.05330 C -1.63310 -0.00010 0.88910 H -2.49980 -0.00010 1.53680 H 0.72400 2.26160 -0.14350 N 3.05290 0.54550 -0.13000 N 3.05290 -0.54540 -0.12980 H -0.20760 1.23340 2.13290 Product B for reaction 45 18 Pb45-opt.gjf.log C 0.40190 0.80570 1.15870 C 0.40170 -0.80620 1.15830 C 0.08820 -1.55220 -0.06810 C 0.88620 -1.17720 -1.07710 C 0.88650 1.17760 -1.07650 C 0.08870 1.55240 -0.06730 H -0.72440 -2.26130 -0.14430 H 0.80800 -1.51140 -2.10290 H 0.20720 -1.23400 2.13250 H 0.20750 1.23300 2.13310 C 1.63310 -0.00040 0.88920 H 2.49960 -0.00070 1.53720 C 1.76130 -0.00000 -0.65700 H 2.77580 -0.00010 -1.05300 H -0.72360 2.26190 -0.14320 N -3.05310 0.54560 -0.13050 N -3.05310 -0.54530 -0.12950 H 0.80850 1.51240 -2.10210 TS1 for reaction 46 26 TS1-rec46-opt.gjf.log C -1.45670 0.49280 -1.07300 C -0.99150 -0.82200 -0.92100 C -1.81340 -1.71990 -0.21710 C -3.03860 -1.32090 0.29340 C -3.50220 -0.00880 0.13510 C -2.68750 0.88590 -0.55550 S 0.59560 -1.28260 -1.49520 C 1.74600 -0.31180 0.41850 Cl 1.63520 -1.67200 1.56510 C 1.08310 0.83640 0.82300 C 1.12260 2.11830 0.19080 O 1.79450 2.40910 -0.81150 C 0.25250 3.20240 0.81110 Cl 3.36330 -0.23040 -0.30020 H -0.42730 3.58710 0.04820 H -0.33090 2.85740 1.66390 H 0.89040 4.03080 1.12790 H 0.35220 0.69780 1.60560 H -1.47300 -2.73700 -0.06830 H -3.64850 -2.03810 0.83250 C -4.84280 0.40520 0.68210 H -3.01380 1.91150 -0.68860 H -0.84400 1.20810 -1.60480 H -4.95700 1.48970 0.67870 H -4.97940 0.05130 1.70640 H -5.65800 -0.01610 0.08650 TS_AB for reaction 46 26 TS2-rec46.gjf.log C -1.60440 0.71790 -1.02940 C -1.17960 -0.58470 -0.75980 C -2.03250 -1.44960 -0.07320 C -3.28860 -1.01690 0.33270 C -3.72410 0.28360 0.06810 C -2.86040 1.14230 -0.61670 S 0.41870 -1.14020 -1.29110 C 1.50870 -0.49770 0.07910 Cl 1.21460 -1.80440 1.59750 C 1.28460 0.81200 0.60700 C 1.92350 2.01410 0.26570 O 2.88560 2.18480 -0.52530 C 1.35800 3.26930 0.93210 Cl 3.16860 -0.86980 -0.52310 H 2.15610 3.76510 1.49060 H 1.02750 3.96440 0.15600 H 0.52450 3.07250 1.60730 H 0.40630 0.87690 1.23200 H -1.70420 -2.45540 0.15170 H -3.93870 -1.69950 0.86740 C -5.09720 0.73960 0.48230 H -3.17470 2.15760 -0.82880 H -0.94520 1.39620 -1.55360 H -5.81730 0.57320 -0.32400 H -5.10890 1.80530 0.71420 H -5.45220 0.19150 1.35570 Product A for reaction 46 26 Pa46-opt.gjf.log C 2.13330 -1.60670 -0.55280 C 1.22040 -0.55560 -0.57150 C 1.65880 0.75400 -0.37120 C 3.00480 0.99470 -0.13670 C 3.93790 -0.04670 -0.11390 C 3.48020 -1.34790 -0.32660 S -0.49060 -0.88100 -0.95760 C -1.31480 -0.72050 0.58590 Cl -0.34910 -0.66940 2.03420 C -2.65710 -0.65060 0.72870 C -3.60700 -0.65370 -0.38030 O -3.26930 -0.87040 -1.54040 C -5.04410 -0.36190 -0.02000 Cl -1.04060 3.40410 -0.09970 H -5.67300 -0.43230 -0.90450 H -5.39430 -1.06320 0.74110 H -5.12300 0.64070 0.40800 H -3.05590 -0.55840 1.72950 H 0.94640 1.57200 -0.37950 H 3.33800 2.01240 0.03100 C 5.39930 0.23640 0.10570 H 4.18300 -2.17230 -0.30870 H 1.79290 -2.62280 -0.70450 H 5.92810 -0.64750 0.46290 H 5.54240 1.04140 0.82800 H 5.87390 0.55050 -0.82830 Product B for reaction 46 26 Pb46-opt.gjf.log C 1.55950 -1.82650 0.92430 C 0.96070 -1.47390 -0.28360 C 1.61870 -0.60820 -1.15760 C 2.86230 -0.09820 -0.81600 C 3.47770 -0.44060 0.39130 C 2.80720 -1.31130 1.25250 S -0.62750 -2.14990 -0.71990 C -1.76030 -0.93730 -0.13160 Cl 0.67460 3.53960 -1.19370 C -1.45750 0.21500 0.48820 C -2.36960 1.25900 0.98900 O -3.58800 1.21430 0.89640 C -1.66870 2.42980 1.63400 Cl -3.38060 -1.46080 -0.48240 H -2.39890 3.15350 1.98990 H -1.05190 2.08460 2.46820 H -0.99330 2.89550 0.90780 H -0.40410 0.41270 0.63440 H 1.15080 -0.32270 -2.09030 H 3.35790 0.58640 -1.49340 C 4.83560 0.10580 0.73720 H 3.26290 -1.58730 2.19570 H 1.04880 -2.49340 1.60650 H 5.05540 -0.01070 1.79830 H 4.90950 1.16420 0.48200 H 5.61420 -0.41760 0.17560 TS1 for reaction 47 21 TS1-rec47-opt.gjf.log C -1.07620 0.25850 -0.57750 C -0.13800 1.42080 -0.55040 C -0.11110 2.08690 0.68610 C 1.04480 1.18770 -1.24550 C 1.87940 -0.30070 -0.01600 C 3.05070 -0.67910 -0.46140 C 0.89170 -0.42250 0.93880 C 0.69970 0.62190 1.86490 C -0.40290 -0.94110 0.37930 F -0.25160 -2.04560 -0.38540 F -1.25940 -0.25920 -1.81640 H 1.84380 1.91440 -1.16610 F -1.30260 -1.23830 1.35090 F -2.30300 0.54540 -0.07380 H 3.50380 -0.24400 -1.34280 H 3.60380 -1.46100 0.04750 H 1.01860 0.60990 -2.15930 H 1.58100 1.13070 2.23390 H -0.10680 0.51380 2.57760 H 0.62210 2.87410 0.81390 H -1.04500 2.24500 1.20830 TS_AB for reaction 47 21 TS2-rec47.gjf.log C -1.20080 0.58040 -0.54980 C -0.19480 1.49510 -0.23280 C -0.09950 1.92230 1.09320 C 1.09670 1.23830 -0.94380 C 1.77970 -0.02700 -0.29230 C 2.97830 -0.44930 -0.66450 C 0.92890 -0.60120 0.77460 C 0.82440 0.17380 1.93440 C -0.23720 -1.20830 0.29790 F -0.22260 -1.99460 -0.77720 F -1.39560 0.16790 -1.80380 H 1.77060 2.08810 -0.83400 F -1.18010 -1.62800 1.14410 F -2.36550 0.58780 0.10040 H 3.54000 0.06400 -1.43650 H 3.43520 -1.32060 -0.21540 H 0.95240 1.04650 -2.00650 H 1.71670 0.67120 2.28660 H 0.10270 -0.10230 2.69260 H 0.69720 2.60870 1.34440 H -0.99430 2.00180 1.69610 Product A for reaction 47 21 Pa47-opt.gjf.log C 2.83610 -0.07810 -0.08480 C 1.53720 -0.15940 0.12730 C 0.75780 -1.40400 -0.23210 C 0.76390 0.99120 0.72810 C -0.61410 1.10830 0.10590 C -1.01860 2.25820 -0.44050 C -1.38150 -0.15330 0.16020 C -0.59760 -1.41010 0.48430 C -2.69200 -0.24250 -0.04000 F -3.51320 0.75860 -0.31220 F 3.60030 0.97540 0.18840 H 1.30950 1.92650 0.62150 F -3.38540 -1.37390 0.01860 F 3.58010 -1.04900 -0.60770 H -0.36680 3.12230 -0.43530 H -1.98540 2.38000 -0.90420 H 0.64680 0.81490 1.80520 H -1.16400 -2.29650 0.20500 H -0.43400 -1.47080 1.56560 H 0.58650 -1.43560 -1.31300 H 1.32280 -2.30220 0.02190 Product B for reaction 47 21 Pb47-opt.gjf.log C -1.03880 -0.27540 -0.34880 C -1.17110 1.12380 0.20650 C -2.34200 1.74270 0.17800 C 0.10590 1.72380 0.75680 C 1.33880 1.19270 0.05770 C 2.21100 2.00100 -0.54340 C 1.46470 -0.28230 0.05110 C 2.59570 -0.97110 -0.07810 C 0.16170 -1.02490 0.26900 F 0.20370 -2.28840 -0.21740 F -0.81200 -0.22200 -1.70410 H 0.16920 1.46260 1.81950 F -0.09100 -1.13030 1.62010 F -2.16820 -1.00810 -0.17360 H 2.08620 3.07570 -0.51800 H 3.06440 1.62090 -1.08890 H 0.06460 2.81000 0.69110 H 3.55170 -0.47170 -0.15630 H 2.59290 -2.05140 -0.10400 H -2.44630 2.76010 0.53350 H -3.23070 1.25080 -0.19350 TS1 for reaction 48 21 TS1-rec48-opt.gjf.log C -0.76940 -2.33540 -0.03930 C 0.23730 -1.60630 -0.61060 C 0.04190 -1.19090 -2.04300 C -1.07520 -0.05670 -2.10000 C -1.43040 0.38360 -0.70060 C -2.33930 -0.36770 -0.04800 C -3.46640 -0.76330 0.46760 C -0.45810 1.12060 0.01940 H -1.96700 -0.45230 -2.58130 H -0.29290 -2.04280 -2.63260 C 1.10860 -0.81330 0.17150 H -0.79030 -2.56250 1.01540 H -0.71340 0.78150 -2.69070 H 0.95990 -0.81800 -2.48730 H -3.57790 -1.71960 0.96320 H -4.34480 -0.12430 0.42700 H -1.47280 -2.85620 -0.67290 Cl -0.75080 1.53990 1.67610 Cl 0.51120 2.29760 -0.81590 Cl 1.25390 -1.09600 1.88010 Cl 2.58010 -0.17860 -0.50740 TS_AB for reaction 48 21 TS2-rec48.gjf.log C -1.02250 -1.88850 0.50290 C 0.23660 -1.69000 -0.30790 C 0.17810 -2.00870 -1.63750 C -1.40360 0.03100 -2.08920 C -1.42870 0.26540 -0.74130 C -2.04290 -0.79770 0.10210 C -3.32940 -0.86070 0.41350 C -0.52570 1.13490 -0.09810 H -2.08770 -0.68610 -2.51530 H -0.61170 -2.65390 -1.99340 C 1.18260 -0.77790 0.19990 H -0.83020 -1.82930 1.57260 H -0.84130 0.65700 -2.76670 H 0.98210 -1.78650 -2.32160 H -3.73150 -1.69420 0.97750 H -4.01860 -0.07790 0.12610 H -1.45370 -2.86890 0.29800 Cl -0.79620 1.59910 1.54840 Cl 0.37750 2.30660 -0.99960 Cl 1.51230 -0.67110 1.89860 Cl 2.52560 -0.26440 -0.76760 Product A for reaction 48 21 Pa48-opt.gjf.log C 0.84230 1.22030 1.09920 C 1.41400 -0.07330 0.58410 C 0.61790 -1.31310 0.93580 C -0.75130 -0.95030 1.53440 C -1.38770 0.12640 0.68390 C -0.63170 1.39620 0.74550 C -1.13750 2.62290 0.61230 C -2.42710 -0.13550 -0.12220 H -0.62700 -0.56790 2.55130 H 1.18280 -1.93420 1.63760 C 2.54010 -0.14780 -0.12230 H 1.40620 2.07980 0.74870 H -1.36970 -1.83950 1.60300 H 0.46820 -1.91950 0.04030 H -0.49620 3.49160 0.69600 H -2.18620 2.80600 0.43910 H 0.93790 1.21110 2.19310 Cl -3.12170 0.96910 -1.26240 Cl -3.21800 -1.68890 -0.17390 Cl 3.51730 1.21920 -0.57070 Cl 3.18770 -1.66420 -0.67600 Product B for reaction 48 21 Pb48-opt.gjf.log C -1.23920 1.63740 0.95960 C 0.22400 1.68330 0.55540 C 0.99000 2.72640 0.84340 C -2.34220 -1.73570 -0.15370 C -1.55120 -0.67620 0.00340 C -2.06480 0.70850 0.11080 C -3.16230 1.11970 -0.52240 C -0.04030 -0.82800 0.18500 H -3.41620 -1.61660 -0.17440 H 0.56960 3.58430 1.35270 C 0.72910 0.48000 -0.22340 H -1.65330 2.64410 0.93280 H -1.95140 -2.73730 -0.24830 H 2.03880 2.76590 0.59120 H -3.51800 2.13640 -0.41670 H -3.72550 0.46830 -1.17670 H -1.28450 1.29280 1.99790 Cl 0.60180 -2.24760 -0.69910 Cl 0.27870 -1.09910 1.96770 Cl 0.36520 0.78420 -1.98940 Cl 2.50040 0.25490 -0.06780 b) Structures optimized employing different methods, as specified in Table S7. The CPCM solvation model was used for reactions whose referential data were obtained in solvent, as specified in Table S5. TS1 for reaction 1 38 TS1-rec1-opt.gjf.log H -0.36920 2.57760 -2.72790 H 0.52540 1.99070 2.89250 C -2.52480 0.50920 -1.02690 C -3.02070 -0.68010 -1.60020 H -3.12040 1.41670 -0.99220 C -1.24700 0.49700 -0.46830 H -0.93420 2.80660 3.55010 H 0.22030 3.73210 2.53900 C -2.48740 -2.11030 0.78160 O -0.54380 -0.56400 -0.39330 P -0.36960 1.97880 0.18490 O -1.05090 2.37680 1.56160 O -0.63240 3.24100 -0.75020 O 1.08910 1.57040 0.27860 C -0.23480 2.75420 2.71600 C 0.03480 3.33310 -2.04950 H 1.10880 3.18080 -1.92890 H -0.18540 4.33780 -2.40960 C -3.65960 -1.88550 0.04860 H -3.68120 0.48990 2.47550 C -4.25250 -0.64740 -2.46900 C -4.49440 -0.88950 0.83920 H -4.99440 -0.11280 0.25370 H -2.26430 -1.40810 -1.88110 H -4.10470 -2.64990 -0.58020 C -2.38190 -1.14960 1.83550 H -5.28840 -1.43810 1.37200 H -1.73720 -2.86250 0.56350 C -3.50070 -0.36420 1.83190 H -1.51040 -1.03600 2.46710 H -4.67150 -1.64420 -2.63340 H -5.03400 0.00240 -2.06120 H -3.96950 -0.24770 -3.45270 Cl 1.55160 -2.88810 -0.45960 Sn 1.64250 -0.54180 -0.07020 Cl 3.93110 -0.07390 0.27720 Cl 1.09520 -0.73660 2.30710 Cl 1.60730 0.11470 -2.41400 TS_AB for reaction 1 38 TS2-rec1-opt.gjf.log H 0.53190 2.38240 2.78750 H -0.63280 2.16210 -2.79780 C 2.61850 0.37040 0.69680 C 3.20360 -0.88070 1.26640 H 3.17830 1.30090 0.73520 C 1.26540 0.42000 0.38320 H 0.81750 2.97920 -3.47400 H -0.25120 3.86460 -2.34030 C 2.66110 -2.26540 -0.78400 O 0.51570 -0.61160 0.39170 P 0.38930 1.95360 -0.14050 O 1.02000 2.40260 -1.52880 O 0.73690 3.15830 0.84270 O -1.08300 1.59470 -0.17800 C 0.16010 2.88850 -2.60950 C 0.13160 3.19440 2.17510 H -0.95210 3.09220 2.09510 H 0.40990 4.16460 2.58600 C 3.79270 -1.77320 0.04070 H 3.12760 0.70870 -2.10970 C 4.30740 -0.61470 2.29910 C 4.44890 -0.73240 -0.89920 H 5.04350 0.03560 -0.40120 H 2.40740 -1.47070 1.72920 H 4.43970 -2.55250 0.45120 C 2.31450 -1.32170 -1.72350 H 5.09160 -1.24140 -1.63230 H 2.10120 -3.17140 -0.57500 C 3.21000 -0.23650 -1.58410 H 1.41430 -1.32970 -2.32480 H 4.71670 -1.55630 2.68120 H 5.13380 -0.03140 1.87580 H 3.90310 -0.05550 3.14970 Cl -1.65100 -2.88940 0.35270 Sn -1.66510 -0.52880 0.08400 Cl -3.93780 0.00810 -0.27460 Cl -1.09300 -0.61060 -2.30750 Cl -1.62800 0.03360 2.44600 Product A for reaction 1 38 Pr-rec1a.gjf.log H 0.45570 2.35800 2.77130 H -0.56140 1.91950 -2.91130 C 2.76330 0.26490 0.26500 C 3.40360 -0.80400 1.21040 H 3.16800 1.26730 0.44640 C 1.28840 0.32610 0.26790 H 0.87130 2.77940 -3.57210 H -0.30710 3.66850 -2.55320 C 3.27890 -2.43150 -0.65140 O 0.55590 -0.63440 0.49200 P 0.37520 1.88710 -0.21020 O 1.00750 2.35370 -1.58370 O 0.75790 3.04780 0.80700 O -1.10000 1.54130 -0.23140 C 0.17520 2.70590 -2.73740 C 0.10100 3.15410 2.11270 H -0.98070 3.07780 1.99290 H 0.39200 4.13250 2.49360 C 4.26850 -1.65580 0.20150 H 3.12520 0.58080 -1.95560 C 4.21570 -0.17370 2.34560 C 4.71760 -0.57450 -0.80800 H 5.28280 0.25260 -0.36290 H 2.61800 -1.43200 1.64040 H 5.04990 -2.24000 0.69360 C 2.67730 -1.56200 -1.48080 H 5.27830 -0.98580 -1.65280 H 3.01680 -3.47370 -0.50120 C 3.27270 -0.19680 -1.20570 H 1.82350 -1.74400 -2.12340 H 4.66260 -0.95320 2.97320 H 5.02760 0.45790 1.96460 H 3.58070 0.44740 2.98920 Cl -1.91370 -2.84180 0.49520 Sn -1.83090 -0.51950 0.07380 Cl -4.02230 0.12690 -0.45440 Cl -0.97120 -0.78270 -2.19010 Cl -1.75940 0.13110 2.39270 Product B for reaction 1 38 Pr-rec1b.gjf.log H -0.65380 2.79710 -2.36180 H 1.02650 1.96020 2.94800 C -2.71130 0.98220 -0.71200 C -3.56090 -0.15200 -1.22000 H -3.04720 2.00950 -0.82270 C -1.52870 0.74870 -0.13320 H -0.28330 2.75990 3.87950 H 0.64950 3.70270 2.67350 C -1.75260 -1.71510 -0.22050 O -0.95770 -0.47960 0.06970 P -0.39470 2.01200 0.45010 O -0.77540 2.34070 1.94950 O -0.65650 3.36810 -0.33860 O 1.03770 1.51040 0.27650 C 0.24270 2.71990 2.92620 C -0.16520 3.52200 -1.70630 H 0.91560 3.37070 -1.72930 H -0.42530 4.54210 -1.98820 C -3.25420 -1.43490 -0.42390 H -3.05820 -2.89350 2.67170 C -5.05660 0.19670 -1.22600 C -3.85430 -1.54360 1.00240 H -3.91140 -0.56390 1.49940 H -3.25590 -0.33510 -2.26320 H -3.62970 -2.29100 -0.99890 C -1.70790 -2.54630 1.03120 H -4.87100 -1.95380 0.99130 H -1.25850 -2.14100 -1.09450 C -2.85710 -2.43360 1.70810 H -0.81370 -3.07640 1.33650 H -5.64700 -0.64180 -1.61300 H -5.41660 0.42910 -0.21760 H -5.24990 1.06790 -1.86290 Cl 1.49330 -2.81810 -0.63280 Sn 1.63900 -0.47810 -0.18020 Cl 3.90440 0.07180 -0.35790 Cl 1.42260 -0.81100 2.18780 Cl 0.88290 0.08690 -2.40900 TS1 for reaction 2 24 TS1-rec2-opt.gjf.log C -3.59980 1.76930 0.07090 C -2.51200 1.31770 0.80960 H -4.39770 2.25960 0.61970 H -2.44720 1.24210 1.88450 C -3.10120 -1.52320 -0.48910 C -3.57040 -1.47340 0.79660 H -2.24930 -2.09430 -0.83480 H -3.16340 -2.01590 1.64270 C -3.84950 -0.60770 -1.28920 C -4.75130 0.10020 -0.48280 H -3.69040 -0.44140 -2.34850 H -5.59940 0.64600 -0.88570 C -4.80220 -0.61980 0.85610 H -4.87360 0.01820 1.74180 H -5.69170 -1.27130 0.86420 H -3.42840 2.12420 -0.93870 O -1.35620 0.84120 -1.10340 N -1.38880 0.88220 0.13100 O -0.39070 0.50310 0.85910 Sn 1.62600 -0.03020 0.03190 Cl 2.07490 -0.26730 2.31360 Cl 0.50860 -1.87400 -0.92590 Cl 3.77150 -0.59290 -0.81980 Cl 1.58960 2.16580 -0.79930 TS_AB for reaction 2 24 TS2-rec2-opt.gjf.log C -3.69080 1.55720 -0.00840 C -2.55390 1.13370 0.82800 H -4.38570 2.17180 0.56890 H -2.46710 1.25380 1.89790 C -3.00710 -1.53530 -0.44120 C -3.46180 -1.28560 0.85690 H -2.18020 -2.17960 -0.71080 H -3.04200 -1.72150 1.75770 C -3.64200 -0.64050 -1.29130 C -4.52450 0.26300 -0.51220 H -3.47130 -0.55830 -2.35860 H -5.41110 0.61280 -1.04660 C -4.75900 -0.54190 0.79220 H -4.98620 0.06770 1.67020 H -5.58390 -1.25540 0.65020 H -3.35860 2.11070 -0.88970 O -1.40990 0.67530 -1.06390 N -1.42130 0.77330 0.18250 O -0.38480 0.44010 0.90410 Sn 1.58150 -0.00960 0.03590 Cl 2.16220 -0.14640 2.29950 Cl 0.55300 -1.97520 -0.80000 Cl 3.71570 -0.51010 -0.89780 Cl 1.44880 2.15740 -0.87670 Product A for reaction 2 24 Pr-rec2a.gjf.log C -3.94060 1.37860 -0.14570 C -2.79890 0.73120 0.67100 H -4.37710 2.20880 0.41880 H -2.61920 1.19040 1.64300 C -3.29830 -1.40520 -0.52990 C -3.26270 -0.77530 0.85230 H -2.54570 -2.08640 -0.91030 H -2.69860 -1.29560 1.62690 C -4.30970 -0.83330 -1.20390 C -4.96080 0.19060 -0.28740 H -4.55570 -0.97070 -2.25180 H -5.97030 0.51070 -0.55230 C -4.76880 -0.50140 1.08540 H -4.97390 0.15220 1.94280 H -5.33930 -1.42910 1.18570 H -3.59830 1.75780 -1.11010 O -1.34910 0.88920 -1.19790 N -1.45800 0.74870 0.00100 O -0.49120 0.51280 0.77110 Sn 1.75760 -0.02950 0.02000 Cl 1.97230 -0.25110 2.32510 Cl 0.55170 -1.75850 -0.99880 Cl 3.91850 -0.61070 -0.70400 Cl 1.66140 2.16560 -0.75390 Product B for reaction 2 24 Pr-rec2b.gjf.log C -3.52680 1.76850 -0.07350 C -2.34770 1.50740 0.80710 H -4.28090 2.34430 0.46900 H -2.18490 1.89910 1.80360 C -3.02080 -1.70510 -0.15840 C -4.05820 -1.62890 0.68240 H -2.28120 -2.49600 -0.21490 H -4.31320 -2.38410 1.42090 C -2.94390 -0.49930 -1.04310 C -4.11220 0.42810 -0.59560 H -2.92960 -0.72010 -2.11270 H -4.76470 0.65090 -1.44440 C -4.88040 -0.37820 0.49460 H -4.99250 0.17990 1.43450 H -5.89810 -0.62000 0.16120 H -3.19420 2.37300 -0.92890 O -1.63170 0.19090 -0.91400 N -1.45150 0.68960 0.36350 O -0.41410 0.26690 1.00540 Sn 1.57830 -0.02790 0.04390 Cl 2.24820 0.02850 2.28220 Cl 0.70630 -2.08060 -0.70850 Cl 3.72450 -0.27800 -0.94420 Cl 1.07340 2.01970 -1.02600 TS1 for reaction 3 33 TS1-rec3-opt.gjf.log H 4.12570 -1.82140 -1.59580 H 3.05350 1.86420 1.87680 C -0.92350 0.82040 -0.70530 C -2.20180 0.54470 -1.24800 H -0.69400 1.77630 -0.24600 C 0.08530 -0.18470 -0.76410 H 2.85720 3.31190 0.83840 H 3.93690 1.98250 0.31920 C -2.49340 -1.66480 0.34140 O -0.06240 -1.30370 -1.29280 P 1.69080 0.05390 0.14130 O 1.87840 1.66100 0.15490 O 2.84670 -0.39420 -0.90280 O 1.77100 -0.63050 1.46670 C 3.00970 2.23090 0.84630 C 3.19470 -1.79170 -1.02570 H 3.34400 -2.23440 -0.03620 H 2.40180 -2.32180 -1.56100 C -3.18260 -0.43730 0.16200 H -0.83130 0.21660 2.50340 C -3.12190 1.70330 -1.58870 C -2.83330 0.40890 1.38430 H -3.59400 0.21930 2.16050 H -2.20810 -0.25870 -1.98220 H -4.18370 -0.42140 -0.26360 C -1.47170 -1.50010 1.29970 H -2.79650 1.48820 1.22520 H -2.64950 -2.55750 -0.25370 C -1.53850 -0.21830 1.80710 H -0.67990 -2.20930 1.50620 H -4.14690 1.37170 -1.78710 H -3.15090 2.45390 -0.79100 H -2.75430 2.20150 -2.49470 TS_AB for reaction 3 33 TS2-rec3-opt.gjf.log H 3.95270 -1.91420 -1.70280 H 3.16560 1.79920 1.84580 C -0.92310 0.92060 -0.60970 C -2.26930 0.58450 -1.10720 H -0.68960 1.89410 -0.19190 C 0.04770 -0.07670 -0.71200 H 3.02360 3.26180 0.81950 H 4.02250 1.88190 0.27140 C -2.23850 -1.67380 0.15640 O -0.20740 -1.22280 -1.19340 P 1.67880 0.07390 0.12800 O 1.94750 1.66860 0.14720 O 2.78650 -0.42390 -0.94800 O 1.76500 -0.62690 1.44540 C 3.11980 2.17430 0.81830 C 3.05620 -1.83650 -1.08390 H 3.23570 -2.28520 -0.10190 H 2.21090 -2.32850 -1.57410 C -3.00510 -0.42060 -0.02980 H -0.96770 0.11500 2.61250 C -3.16550 1.79310 -1.39520 C -2.88560 0.26410 1.35410 H -3.70570 -0.07710 2.00530 H -2.18030 -0.03510 -2.00580 H -4.02120 -0.57540 -0.40610 C -1.40350 -1.56430 1.26910 H -2.91580 1.35480 1.33050 H -2.31890 -2.53770 -0.49120 C -1.59000 -0.31260 1.83420 H -0.61140 -2.25490 1.52930 H -4.17250 1.47990 -1.69620 H -3.26220 2.45510 -0.52710 H -2.73810 2.38440 -2.21270 Product A for reaction 3 33 Pr-rec3a.gjf.log H -4.40240 -2.17840 0.22140 H -2.89760 2.72410 -0.35410 C 1.06680 0.13270 0.54940 C 2.39300 -0.63640 0.83460 H 0.82440 0.83180 1.36250 C -0.15130 -0.73510 0.35990 H -2.53620 3.21130 1.33190 H -3.76640 1.95020 1.01450 C 2.80530 -0.61460 -1.60820 O -0.17940 -1.94830 0.44250 P -1.75040 0.10780 -0.15620 O -1.75890 1.40250 0.80610 O -2.93980 -0.78080 0.47620 O -1.85050 0.34770 -1.62400 C -2.81670 2.38110 0.68190 C -3.44200 -1.93630 -0.23740 H -3.57790 -1.69970 -1.29670 H -2.74320 -2.76880 -0.11850 C 3.34080 -0.07060 -0.28990 H 0.69330 1.80450 -0.93150 C 2.92240 -0.41950 2.25590 C 2.85850 1.39700 -0.38450 H 3.34600 1.95640 -1.18950 H 2.23650 -1.70850 0.68270 H 4.40280 -0.23930 -0.09130 C 1.65200 0.01960 -1.87450 H 2.94480 1.95810 0.55380 H 3.23070 -1.45580 -2.14710 C 1.40720 1.00270 -0.73890 H 0.93530 -0.18900 -2.66150 H 3.86420 -0.96150 2.40500 H 3.10890 0.64120 2.46560 H 2.20430 -0.78560 3.00000 Product B for reaction 3 33 Pr-rec3b.gjf.log H 3.61690 -2.05920 -1.91720 H 3.50490 1.40820 1.96390 C -0.68260 1.32600 -0.40850 C -2.09700 1.23440 -0.92590 H -0.27660 2.25420 -0.02050 C 0.06280 0.21330 -0.41430 H 3.50910 2.95430 1.05620 H 4.30660 1.51120 0.36150 C -1.81380 -1.30460 -0.65080 O -0.40480 -0.97630 -0.91740 P 1.74450 0.02610 0.22470 O 2.21790 1.56440 0.31900 O 2.62900 -0.51840 -1.02280 O 1.88510 -0.79770 1.45750 C 3.46900 1.86690 0.97100 C 2.78640 -1.94020 -1.21810 H 3.01520 -2.43340 -0.26890 H 1.87060 -2.35890 -1.64730 C -2.72670 -0.07290 -0.38760 H -2.68790 -1.81930 2.59580 C -2.93640 2.47760 -0.61000 C -3.00880 -0.08680 1.14300 H -4.07020 0.08870 1.36030 H -2.04600 1.13000 -2.02260 H -3.67280 -0.24810 -0.91470 C -1.91050 -2.11710 0.61210 H -2.44630 0.69040 1.67790 H -2.10230 -1.85190 -1.55260 C -2.54460 -1.45230 1.58260 H -1.44330 -3.09260 0.70270 H -3.95410 2.37350 -1.00520 H -3.00950 2.64890 0.47020 H -2.48810 3.37120 -1.06030 TS1 for reaction 4 19 TS1-rec4-opt.gjf.log C 0.11620 1.67190 0.03880 C -0.73660 0.83770 -0.69000 H 0.59140 2.47790 -0.51470 H -0.85300 0.83230 -1.76350 C 0.78810 -1.43940 0.46560 C 0.93480 -1.11500 -0.87180 H 0.22070 -2.27670 0.85440 H 0.56970 -1.69820 -1.70940 C 1.35180 -0.41060 1.24880 C 1.80130 0.62730 0.40290 H 1.31180 -0.36140 2.33120 H 2.47900 1.40410 0.74820 C 1.92090 0.01270 -0.98580 H 1.76290 0.69370 -1.82550 H 2.93410 -0.41060 -1.08860 H -0.16710 1.91430 1.05690 O -1.67580 0.02550 1.23500 O -2.55800 -0.54660 -0.69260 N -1.71970 0.06930 -0.01120 TS_AB for reaction 4 19 TS2-rec4-opt.gjf.log C 0.23180 1.66320 0.06620 C -0.74600 0.93220 -0.74360 H 0.69150 2.47500 -0.50490 H -0.91710 1.04800 -1.80380 C 0.70470 -1.55110 0.30400 C 1.11020 -1.10440 -0.94070 H 0.17290 -2.47250 0.50870 H 0.95680 -1.63190 -1.87640 C 0.88940 -0.51460 1.22990 C 1.43700 0.67880 0.53770 H 0.72580 -0.58270 2.29750 H 2.13260 1.27020 1.13920 C 1.99730 0.09250 -0.78110 H 1.98040 0.78940 -1.62360 H 3.03780 -0.23560 -0.63650 H -0.21280 2.06150 0.98190 O -1.37520 -0.03830 1.17560 O -2.50710 -0.54220 -0.66700 N -1.60780 0.10610 -0.08360 Product A for reaction 4 19 Pr-rec4a.gjf.log C -0.48400 -0.71520 -1.27180 C 0.41990 0.40320 -0.70300 H -0.64910 -0.55810 -2.34300 H 0.72560 1.14110 -1.44580 C -0.70800 0.04780 1.49050 C -0.47270 1.08570 0.40300 H -0.19980 0.03470 2.44860 H -0.09100 2.05800 0.71640 C -1.50860 -0.89900 0.97550 C -1.81630 -0.51290 -0.46300 H -1.78880 -1.84020 1.43750 H -2.68680 -0.98870 -0.91960 C -1.83040 1.03150 -0.33940 H -1.82690 1.55040 -1.30670 H -2.65190 1.40890 0.27710 H -0.04930 -1.70550 -1.12840 O 1.89220 -1.24770 0.16110 O 2.54710 0.83120 0.13910 N 1.72920 -0.05930 -0.09830 Product B for reaction 4 19 Pr-rec4b.gjf.log C -0.10180 1.79750 0.19490 C -1.12290 1.07480 -0.62960 H 0.27520 2.66170 -0.36110 H -1.51580 1.40950 -1.58080 C 0.98990 -1.54500 0.11090 C 1.81100 -1.00760 -0.79610 H 0.70310 -2.58930 0.18230 H 2.31910 -1.56310 -1.58040 C 0.43770 -0.51020 1.05070 C 1.05290 0.84280 0.57320 H 0.64510 -0.72780 2.10320 H 1.63740 1.29490 1.38100 C 1.97800 0.48180 -0.62720 H 1.70230 1.02060 -1.54470 H 3.02340 0.74620 -0.41830 H -0.56650 2.17920 1.11540 O -1.02540 -0.48950 1.06480 O -2.40850 -0.84830 -0.70040 N -1.57450 -0.07630 -0.21050 TS1 for reaction 5 23 TS1-rec5-opt.gjf.log H -3.54610 -0.56730 -1.05530 C -2.49590 -0.79630 -0.90110 C 0.44400 1.04880 -0.22320 C -0.65620 -1.41590 0.64460 C 0.35870 -1.27870 -0.26540 C -2.03970 -1.18590 0.31440 C -0.69520 1.57230 -0.78160 C 1.87570 0.87650 -0.59470 O 2.49020 -0.14370 0.17870 C 1.82180 -1.41390 0.05820 H 0.15290 1.10590 2.20620 C -1.27890 1.79700 0.59980 H -1.86390 -0.75640 -1.78050 C -0.18550 1.28030 1.19360 H -0.40970 -1.62060 1.68420 H 0.11250 -1.25280 -1.32220 H -2.75020 -1.24890 1.13700 H -0.98500 1.85740 -1.78560 H 2.44030 1.78520 -0.34500 H -2.23650 2.16590 0.95170 H 1.97660 0.70240 -1.68030 H 2.32200 -2.00550 -0.72480 H 1.97310 -1.92090 1.01740 TS_AB for reaction 5 23 TS2-rec5-opt.gjf.log H -3.32170 -0.27620 -1.34120 C -2.30870 -0.55590 -1.06540 C 0.36500 0.58960 -0.15170 C -0.74780 -1.30160 0.64510 C 0.38930 -0.95850 -0.27170 C -2.05240 -1.15020 0.15130 C -0.82290 1.42130 -0.60630 C 1.80350 1.01270 -0.44730 O 2.61260 -0.16120 -0.29660 C 1.81180 -1.21860 0.23350 H 0.16800 0.68670 2.24390 C -1.18890 1.69930 0.70970 H -1.59940 -0.59320 -1.88330 C -0.25530 0.80100 1.25180 H -0.56390 -1.86700 1.55460 H 0.28170 -1.33110 -1.29780 H -2.87830 -1.29940 0.84610 H -1.07710 1.85400 -1.56700 H 2.13700 1.80310 0.23980 H -2.00220 2.27840 1.13800 H 1.91960 1.37900 -1.47620 H 2.23570 -2.16510 -0.11540 H 1.83900 -1.21500 1.33690 Product A for reaction 5 23 Pr-rec5a.gjf.log H 3.15480 -0.16670 -0.81970 C 2.11590 0.18270 -0.85450 C -0.27030 -0.54860 -0.12020 C 0.66730 1.72610 0.44060 C -0.47700 0.98200 -0.18160 C 1.90420 1.33630 0.10730 C 1.15960 -1.01130 -0.58220 C -1.59620 -0.99900 -0.72750 O -2.57030 -0.08590 -0.18570 C -1.90930 1.08580 0.33060 H -0.46300 -1.24050 2.15770 C 1.27740 -1.62240 0.80660 H 1.94420 0.53140 -1.88540 C 0.08610 -1.17650 1.22190 H 0.48860 2.54770 1.13110 H -0.50090 1.23170 -1.25700 H 2.77810 1.83610 0.51930 H 1.18010 -1.71670 -1.42270 H -1.88490 -2.01680 -0.44600 H 2.08400 -2.17340 1.28370 H -1.58120 -0.92990 -1.82710 H -2.44230 1.97480 -0.02570 H -1.94280 1.07920 1.43120 Product B for reaction 5 23 Pr-rec5b.gjf.log H -3.97390 -1.05300 -0.90660 C -2.89800 -1.02640 -0.75660 C 0.74100 0.68410 -0.11960 C -0.91520 -0.52850 0.74500 C 0.17670 -0.76540 -0.33420 C -2.36890 -0.62490 0.39980 C 0.06840 1.80500 -0.87190 C 2.24820 0.50760 0.07860 O 2.53740 -0.85060 -0.26260 C 1.38710 -1.62310 0.07250 H -0.08300 1.19540 2.02020 C -0.87540 2.00490 0.06500 H -2.28680 -1.34790 -1.59530 C -0.34820 0.93040 0.99290 H -0.72310 -1.14540 1.63350 H -0.16180 -0.99370 -1.34680 H -3.04050 -0.31360 1.20280 H 0.23540 2.20980 -1.86810 H 2.53760 0.71860 1.12170 H -1.77180 2.61790 0.09980 H 2.84520 1.14640 -0.58010 H 1.46050 -2.57260 -0.46540 H 1.36970 -1.83910 1.15550 TS1 for reaction 6 25 TS1-rec6-opt.gjf.log H -3.41610 -0.53110 -1.07320 C -2.37610 -0.80130 -0.91510 C 0.32340 1.05150 -0.22820 C -0.58250 -1.50960 0.62860 C 0.43980 -1.28530 -0.26150 C -1.95150 -1.25940 0.29780 C -0.89380 1.44020 -0.75400 C 1.75400 1.04780 -0.66240 C 1.91300 -1.39240 0.03630 H 0.09980 1.11400 2.20770 C -1.42940 1.66760 0.64800 H -1.75860 -0.83780 -1.80380 C -0.26680 1.27470 1.20130 H -0.34080 -1.76260 1.65930 H 0.19400 -1.21750 -1.31630 H -2.67250 -1.31830 1.11110 H -1.21210 1.75360 -1.74100 H 2.18680 2.04840 -0.50360 H -2.40410 1.94480 1.03570 H 1.82270 0.83730 -1.73820 H 2.40590 -1.94420 -0.77470 H 2.08630 -1.95970 0.95870 C 2.55040 0.02130 0.15940 H 2.51840 0.33410 1.21100 H 3.60680 0.00920 -0.13380 TS_AB for reaction 6 25 TS2-rec6-opt.gjf.log H -3.30770 -0.29560 -1.40290 C -2.29960 -0.56720 -1.10180 C 0.35030 0.59960 -0.13540 C -0.77370 -1.29990 0.64400 C 0.38860 -0.95360 -0.24340 C -2.06800 -1.16170 0.11980 C -0.85190 1.41070 -0.60590 C 1.78360 1.10330 -0.40020 C 1.79630 -1.25860 0.29370 H 0.09840 0.68320 2.25720 C -1.24310 1.68270 0.70220 H -1.57040 -0.60090 -1.90220 C -0.30760 0.79240 1.25660 H -0.60740 -1.87170 1.55330 H 0.29500 -1.33190 -1.27110 H -2.90940 -1.31560 0.79520 H -1.09270 1.84920 -1.56800 H 2.06610 1.85200 0.34870 H -2.07240 2.24830 1.11870 H 1.85580 1.59240 -1.37860 H 2.13220 -2.27430 0.05850 H 1.80130 -1.15980 1.38790 C 2.68110 -0.16510 -0.33930 H 3.61100 -0.00250 0.21560 H 2.96540 -0.46850 -1.35470 Product A for reaction 6 25 Pr-rec6a.gjf.log H 3.18600 -0.22470 -0.79270 C 2.15260 0.13930 -0.84780 C -0.26140 -0.54390 -0.12780 C 0.71550 1.72950 0.40190 C -0.45170 0.99040 -0.18740 C 1.94890 1.32010 0.08070 C 1.17470 -1.02870 -0.55480 C -1.56300 -1.03240 -0.77710 C -1.87070 1.16550 0.36990 H -0.49470 -1.21020 2.16040 C 1.26550 -1.61400 0.84620 H 1.99840 0.46350 -1.88970 C 0.06750 -1.15930 1.23050 H 0.54890 2.57370 1.06880 H -0.48920 1.23500 -1.26500 H 2.82700 1.82470 0.47850 H 1.19220 -1.75650 -1.37660 H -1.77130 -2.08760 -0.57340 H 2.05990 -2.16100 1.34900 H -1.50140 -0.91370 -1.86650 H -2.32960 2.11590 0.07740 H -1.84200 1.14430 1.46660 C -2.64480 -0.07480 -0.18480 H -3.20740 -0.56860 0.61440 H -3.37430 0.21520 -0.94820 Product B for reaction 6 25 Pr-rec6b.gjf.log H -3.98280 -1.14500 -0.88690 C -2.90860 -1.09800 -0.72920 C 0.74260 0.70540 -0.09070 C -0.94240 -0.48730 0.75140 C 0.16630 -0.74830 -0.30740 C -2.39270 -0.61740 0.40290 C 0.09430 1.79840 -0.90730 C 2.24670 0.57110 0.18840 C 1.32960 -1.68170 0.07980 H -0.17820 1.29100 1.99060 C -0.89410 2.01800 -0.02300 H -2.28540 -1.46750 -1.53910 C -0.39740 0.98220 0.96420 H -0.74650 -1.07260 1.66050 H -0.18560 -0.94790 -1.32320 H -3.07450 -0.26200 1.17900 H 0.30050 2.17470 -1.90800 H 2.44690 0.68750 1.26150 H -1.79760 2.62170 -0.04950 H 2.83870 1.33160 -0.33220 H 1.29140 -2.65000 -0.43120 H 1.31430 -1.88510 1.15940 C 2.59070 -0.86540 -0.26680 H 3.50070 -1.26050 0.19860 H 2.74880 -0.87790 -1.35380 TS1 for reaction 7 26 TS1-rec7-opt.gjf.log H 3.52070 0.53510 -1.39690 C 2.50470 0.80660 -1.12570 C -0.03480 -1.15390 -0.12690 C 0.89320 1.56160 0.59240 C -0.23510 1.37280 -0.15230 C 2.21820 1.29180 0.11330 C 1.19830 -1.44400 -0.65960 C -1.42830 -1.42540 -0.59010 O -2.45180 -0.72960 0.11290 C -1.63140 1.59480 0.35350 H 0.20120 -1.07800 2.29270 C 1.78200 -1.54070 0.75370 H 1.78350 0.80760 -1.93410 C 0.58730 -1.24530 1.29470 H 0.78510 1.82570 1.64290 H -0.14800 1.24930 -1.22910 H 3.02620 1.37240 0.83800 H 1.51790 -1.81360 -1.62720 H -1.65740 -2.48640 -0.41160 H 2.78260 -1.70350 1.13890 H -1.50510 -1.24950 -1.67720 H -3.65490 0.87840 0.09340 H -1.96350 2.61650 0.10360 H -1.66290 1.50700 1.44650 C -2.64870 0.62370 -0.25720 H -2.64330 0.72300 -1.35740 TS_AB for reaction 7 26 TS2-rec7-opt.gjf.log H -3.58560 -0.31160 -1.38430 C -2.57310 -0.57800 -1.09330 C 0.10190 0.59600 -0.13420 C -1.01880 -1.28580 0.63410 C 0.14730 -0.95430 -0.26760 C -2.32220 -1.16410 0.12510 C -1.13680 1.38870 -0.58050 C 1.41330 1.29980 -0.47930 O 2.55920 0.68090 0.08820 C 1.48670 -1.48060 0.27810 H -0.10560 0.65610 2.25470 C -1.48950 1.65840 0.73480 H -1.84980 -0.60030 -1.89970 C -0.53650 0.76380 1.26480 H -0.83970 -1.87870 1.52760 H 0.02570 -1.30440 -1.30210 H -3.15280 -1.32130 0.81310 H -1.39870 1.83360 -1.53410 H 1.40140 2.32740 -0.10380 H -2.30510 2.22530 1.17510 H 1.51670 1.33560 -1.58030 H 3.61520 -1.04350 0.11660 H 1.59140 -2.54930 0.05150 H 1.50950 -1.37500 1.37050 C 2.66160 -0.68740 -0.28590 H 2.70000 -0.78080 -1.38690 Product A for reaction 7 26 Pr-rec7a.gjf.log H 3.43820 -0.28580 -0.77700 C 2.41110 0.09020 -0.86130 C -0.02450 -0.53030 -0.08640 C 0.99320 1.75180 0.30590 C -0.21720 1.00290 -0.19160 C 2.21960 1.32790 -0.01360 C 1.41800 -1.03440 -0.49090 C -1.22050 -1.20620 -0.76060 O -2.43200 -0.84470 -0.10280 C -1.55110 1.37770 0.46960 H -0.28780 -1.13620 2.20750 C 1.49950 -1.56100 0.93370 H 2.26690 0.34670 -1.92310 C 0.29500 -1.10160 1.29150 H 0.84340 2.64370 0.91270 H -0.31850 1.21900 -1.27170 H 3.10130 1.86690 0.32700 H 1.41900 -1.80840 -1.27110 H -1.14810 -2.29590 -0.68960 H 2.28490 -2.10230 1.45590 H -1.26700 -0.92820 -1.82970 H -3.63010 0.71150 0.36820 H -1.76070 2.44910 0.34900 H -1.50130 1.17180 1.54650 C -2.68340 0.55580 -0.15830 H -2.82270 0.86870 -1.20930 Product B for reaction 7 26 Pr-rec7b.gjf.log H 4.15910 -1.36160 0.76760 C 3.08500 -1.23860 0.65800 C -0.41780 0.80110 0.17950 C 1.09980 -0.52300 -0.74830 C 0.01710 -0.70550 0.36100 C 2.55210 -0.74700 -0.46120 C 0.43370 1.79850 0.94160 C -1.90410 1.10200 0.08550 O -2.67730 0.03870 -0.45420 C -1.08830 -1.72480 0.00930 H 0.37380 1.26550 -1.99070 C 1.31910 1.96990 -0.05310 H 2.47600 -1.54200 1.50540 C 0.64530 0.97510 -0.97220 H 0.82740 -1.10950 -1.63540 H 0.40620 -0.90620 1.36310 H 3.21970 -0.46120 -1.27730 H 0.37260 2.15990 1.96660 H -2.08020 1.97540 -0.55180 H 2.25620 2.51520 -0.13070 H -2.27830 1.34590 1.09780 H -3.25900 -1.85800 -0.04650 H -0.93740 -2.66400 0.55630 H -1.05150 -1.96790 -1.05930 C -2.48140 -1.16200 0.28420 H -2.62920 -0.97450 1.36300 TS1 for reaction 8 28 TS1-rec8-opt.gjf.log H 3.50140 0.48260 -1.40600 C 2.48930 0.77210 -1.13840 C 0.01470 -1.19580 -0.13060 C 0.89330 1.59580 0.55760 C -0.24100 1.38050 -0.16900 C 2.21500 1.30410 0.08640 C 1.27550 -1.43420 -0.62470 C -1.35850 -1.49850 -0.64200 C -1.63040 1.63680 0.34530 H 0.19430 -1.04170 2.29550 C 1.82510 -1.47600 0.80880 H 1.77050 0.77710 -1.94870 C 0.60220 -1.22890 1.30860 H 0.79160 1.90050 1.59830 H -0.16650 1.20250 -1.23860 H 3.02590 1.39930 0.80590 H 1.62790 -1.83630 -1.56780 H -1.52040 -2.58380 -0.52630 H 2.82090 -1.57560 1.22630 H -1.39640 -1.30300 -1.72330 H -3.68070 1.03480 0.10130 H -1.91490 2.67690 0.11610 H -1.64410 1.55200 1.44110 C -2.69620 0.70850 -0.25860 H -2.71170 0.83940 -1.35120 C -2.52640 -0.78290 0.06370 H -3.45270 -1.30170 -0.21570 H -2.42070 -0.91180 1.15080 TS_AB for reaction 8 28 TS2-rec8-opt.gjf.log H -3.60850 -0.31090 -1.38190 C -2.59410 -0.57210 -1.09220 C 0.08810 0.61120 -0.13980 C -1.03350 -1.27480 0.62960 C 0.13420 -0.94000 -0.27300 C -2.33860 -1.16430 0.12240 C -1.17110 1.38730 -0.57400 C 1.38260 1.34760 -0.50840 C 1.45630 -1.50520 0.27930 H -0.12940 0.65310 2.25670 C -1.51890 1.65140 0.74160 H -1.87120 -0.58820 -1.89910 C -0.55540 0.76180 1.26390 H -0.85140 -1.87730 1.51660 H 0.01110 -1.28950 -1.30810 H -3.16760 -1.33020 0.81040 H -1.43630 1.83820 -1.52420 H 1.31180 2.38980 -0.17390 H -2.33970 2.20580 1.18850 H 1.45150 1.37430 -1.60720 H 3.60540 -1.26980 0.08610 H 1.48660 -2.58630 0.09300 H 1.47200 -1.37990 1.37230 C 2.68920 -0.80650 -0.30120 H 2.70910 -0.93000 -1.39450 C 2.65140 0.68680 0.04650 H 3.53860 1.20200 -0.34310 H 2.67570 0.80030 1.14020 Product A for reaction 8 28 Pr-rec8a.gjf.log H 3.46290 -0.30570 -0.76930 C 2.43630 0.07060 -0.86310 C -0.01410 -0.54410 -0.08990 C 1.01620 1.74330 0.28030 C -0.20240 0.99260 -0.19860 C 2.24340 1.32130 -0.03690 C 1.44000 -1.04250 -0.47460 C -1.18640 -1.24720 -0.79000 C -1.51700 1.41220 0.47900 H -0.26730 -1.11940 2.22360 C 1.51920 -1.54460 0.95740 H 2.29610 0.30870 -1.92980 C 0.30740 -1.09490 1.30100 H 0.86860 2.64540 0.87290 H -0.31410 1.20380 -1.27810 H 3.12350 1.87060 0.29150 H 1.44110 -1.83140 -1.23930 H -1.05210 -2.33510 -0.73700 H 2.30930 -2.06260 1.49650 H -1.18940 -0.97430 -1.85600 H -3.64240 0.95270 0.37190 H -1.64770 2.49980 0.40140 H -1.45960 1.17910 1.55210 C -2.71570 0.68560 -0.15170 H -2.83150 1.03050 -1.19000 C -2.52510 -0.84050 -0.15020 H -3.35890 -1.32670 -0.67210 H -2.54970 -1.20680 0.88620 Product B for reaction 8 28 Pr-rec8b.gjf.log H -4.16310 -1.43360 -0.69830 C -3.09010 -1.28820 -0.60570 C 0.40600 0.83010 -0.19360 C -1.09990 -0.49900 0.75160 C -0.02800 -0.68090 -0.36960 C -2.55210 -0.75520 0.49210 C -0.46740 1.79920 -0.97120 C 1.88760 1.17490 -0.09240 C 1.05040 -1.74180 -0.05140 H -0.40850 1.31750 1.97000 C -1.35540 1.97560 0.01890 H -2.48500 -1.60400 -1.45140 C -0.66810 1.00560 0.95400 H -0.80310 -1.06970 1.64200 H -0.43890 -0.86550 -1.36650 H -3.21440 -0.45840 1.30880 H -0.40890 2.14500 -2.00220 H 2.00730 2.08770 0.50640 H -2.29900 2.51080 0.08970 H 2.24460 1.42430 -1.10360 H 3.19390 -2.04430 -0.05010 H 0.83540 -2.66390 -0.60570 H 1.00100 -2.01050 1.01300 C 2.48000 -1.26010 -0.33170 H 2.61970 -1.07680 -1.40760 C 2.76110 0.03360 0.44470 H 3.81940 0.31280 0.36930 H 2.55450 -0.13430 1.51220 TS1 for reaction 9 32 TS1-rec9-opt.gjf.log C -0.86450 -0.71390 0.19890 C 0.02590 -1.48500 -0.50590 C 1.14940 -1.82910 0.44640 C 0.92130 -0.98220 1.62980 C -0.28590 -0.39950 1.49370 O 2.01290 -2.65130 0.26410 C -2.18980 -0.35320 -0.28230 O -2.57170 -0.51180 -1.41810 O -2.95730 0.17400 0.67560 C -4.26660 0.53900 0.27820 C 1.33960 -0.21940 -1.66160 C 1.90880 0.64460 -0.75600 C 1.14970 1.75360 -0.21940 C -0.13070 1.97010 -0.58770 H -0.70310 2.76270 -0.12860 C 1.78550 2.62200 0.82570 C 3.32960 0.43140 -0.33090 H 1.94480 -1.01390 -2.07390 H -0.21940 -2.08570 -1.36580 H -0.77860 0.22840 2.21790 H 1.58590 -0.94230 2.47490 H -4.74540 0.93260 1.16680 H -4.23360 1.29440 -0.50200 H -4.80820 -0.32600 -0.09330 H -0.61200 1.44000 -1.39180 H 0.48130 0.06490 -2.24850 H 3.48380 0.61250 0.72880 H 3.65070 -0.58250 -0.55220 H 3.98630 1.11390 -0.87470 H 1.11940 3.42980 1.11440 H 2.03120 2.05040 1.72010 H 2.71120 3.06510 0.46100 TS_AB for reaction 9 32 TS2-rec9-opt.gjf.log C -0.83640 -0.58940 0.23000 C 0.15030 -1.37530 -0.53240 C 1.19580 -1.72130 0.52650 C 1.03660 -0.66790 1.51440 C -0.27760 -0.21740 1.43740 O 2.03460 -2.58750 0.44960 C -2.19150 -0.35080 -0.23650 O -2.57630 -0.61010 -1.35400 O -2.98080 0.19240 0.69490 C -4.31190 0.45360 0.28980 C 1.09620 -0.50520 -1.45400 C 1.82390 0.47930 -0.61520 C 1.17270 1.69330 -0.27970 C -0.10650 1.90220 -0.69300 H -0.66320 2.75600 -0.33350 C 1.84030 2.67890 0.63450 C 3.29130 0.29100 -0.44140 H 1.79420 -1.20300 -1.90950 H -0.25360 -2.19890 -1.11060 H -0.77370 0.40360 2.16560 H 1.71670 -0.51880 2.33690 H -4.80720 0.87170 1.15800 H -4.33110 1.16070 -0.53500 H -4.80400 -0.46300 -0.02250 H -0.57710 1.32710 -1.47100 H 0.50260 -0.04880 -2.24080 H 3.70270 0.90610 0.35230 H 3.52800 -0.75350 -0.24160 H 3.80050 0.56090 -1.37100 H 1.16700 3.49620 0.87700 H 2.15180 2.20870 1.56660 H 2.72690 3.11050 0.17200 Product A for reaction 9 32 Pr-rec9a.gjf.log C 0.64600 0.05750 0.09630 C -0.26470 1.05530 -0.62730 C -0.85480 1.91490 0.48230 C -0.21540 1.52700 1.74810 C 0.61180 0.50700 1.53480 O -1.70720 2.75340 0.33030 C 2.06600 0.08650 -0.43370 O 2.42340 0.63000 -1.44240 O 2.88870 -0.60760 0.34920 C 4.24060 -0.67490 -0.07870 C -1.37180 0.39950 -1.44290 C -2.10500 -0.63240 -0.62670 C -1.36850 -1.49340 0.08220 C 0.12890 -1.39680 -0.03580 H 0.62110 -2.01820 0.71030 C -1.88120 -2.58510 0.96440 C -3.59600 -0.57760 -0.68420 H -2.05360 1.17820 -1.77930 H 0.33300 1.70190 -1.26880 H 1.20780 0.00840 2.28460 H -0.42830 2.00860 2.68840 H 4.75660 -1.26630 0.66760 H 4.30650 -1.14910 -1.05340 H 4.66870 0.32110 -0.13930 H 0.44160 -1.78130 -1.01130 H -0.94020 -0.05460 -2.33850 H -4.08020 -1.35370 -0.10080 H -3.95040 0.38980 -0.32650 H -3.93730 -0.67360 -1.71620 H -1.50800 -3.55600 0.63360 H -1.52960 -2.44670 1.98840 H -2.96430 -2.63870 0.99010 Product B for reaction 9 32 Pr-rec9b.gjf.log C -1.04970 0.41080 -0.09610 C -0.20000 1.33970 0.72030 C 0.63230 1.89180 -0.43080 C 1.05120 0.54070 -1.01810 C -0.31490 -0.05970 -1.11470 O 0.89720 3.00430 -0.76250 C -2.43900 0.08590 0.23970 O -3.01380 0.51610 1.20680 O -2.99910 -0.74000 -0.64110 C -4.34460 -1.09760 -0.37430 C 0.88630 0.48340 1.41100 C 1.78000 -0.04300 0.24700 C 1.92660 -1.55140 0.17020 C 1.75810 -2.35440 1.21640 H 1.93160 -3.41720 1.12930 C 2.36480 -2.11250 -1.15070 C 3.17730 0.58000 0.34060 H 1.46980 1.09190 2.09950 H -0.72430 2.04660 1.35050 H -0.64610 -0.75870 -1.86520 H 1.65150 0.56610 -1.92000 H -4.63550 -1.76580 -1.17560 H -4.42230 -1.59820 0.58640 H -4.97820 -0.21540 -0.36570 H 1.45830 -1.99740 2.18910 H 0.41850 -0.31200 1.98050 H 3.80640 0.28350 -0.49620 H 3.12420 1.66790 0.34220 H 3.66560 0.26090 1.25890 H 2.56140 -3.17810 -1.07380 H 1.60310 -1.96960 -1.91690 H 3.27220 -1.63060 -1.51350 TS1 for reaction 10 32 TS1-rec10-opt.gjf.log C -1.19920 -2.42740 -0.49210 C -1.64360 -1.30520 0.42960 C -1.44350 -0.13420 -0.27720 C -0.66440 -0.42490 -1.44890 C -0.41830 -1.75430 -1.54200 C -0.06570 -1.68280 1.66630 C 1.06540 -1.68640 0.87670 C 1.80440 -0.50420 0.52270 H -0.31090 0.33510 -2.12610 O -1.46900 -3.59480 -0.37240 H 1.44710 -2.63120 0.51540 H -0.43900 -2.63250 2.01990 H -0.28010 -0.83750 2.30330 C -1.91160 1.17020 0.16520 H -2.40960 -1.43740 1.17670 H 0.12600 -2.27260 -2.31160 O -1.79500 2.10460 -0.78060 O -2.35950 1.39810 1.26500 C -2.24050 3.39940 -0.42050 H -2.07450 4.02120 -1.29190 H -3.29540 3.38190 -0.16200 H -1.67750 3.77640 0.42880 C 2.97390 -0.61900 -0.24570 C 3.68590 0.49760 -0.62410 C 3.24360 1.76580 -0.25400 C 2.09330 1.89910 0.50420 C 1.37830 0.77710 0.89640 H 3.31040 -1.60180 -0.54430 H 4.58600 0.38960 -1.21100 H 3.80140 2.64110 -0.55170 H 1.75250 2.87940 0.80240 H 0.50430 0.90150 1.51650 TS_AB for reaction 10 32 TS2-rec10-opt.gjf.log C -1.84910 -1.84000 0.62000 C -0.77840 -1.70330 -0.46750 C 0.32030 -1.00690 0.21920 C -0.14170 -0.57890 1.48270 C -1.44790 -0.92840 1.68020 C -1.54960 -0.86880 -1.58240 C -2.04050 0.37500 -0.99520 C -1.16300 1.38960 -0.65500 H 0.46940 -0.02170 2.17500 O -2.83280 -2.53800 0.54220 H -3.09210 0.48260 -0.76990 H -2.36090 -1.50150 -1.92770 H -0.84770 -0.70840 -2.39900 C 1.70070 -1.13370 -0.20100 H -0.48250 -2.64060 -0.92930 H -2.05630 -0.70260 2.53970 O 2.57310 -0.73510 0.73190 O 2.04660 -1.54040 -1.28920 C 3.93850 -0.83810 0.37420 H 4.49580 -0.48400 1.23330 H 4.19930 -1.86900 0.15250 H 4.15750 -0.22810 -0.49820 C -1.58800 2.53060 0.08770 C -0.68160 3.42370 0.56480 C 0.70050 3.23550 0.31930 C 1.14100 2.16930 -0.41560 C 0.22560 1.22320 -0.90870 H -2.64290 2.65430 0.28650 H -1.00890 4.28020 1.13480 H 1.40760 3.96060 0.69450 H 2.19140 2.05640 -0.63640 H 0.55360 0.53630 -1.67130 Product A for reaction 10 32 Pr-rec10a.gjf.log C -0.65270 2.25120 0.62540 C -0.68960 1.33170 -0.59080 C -0.47190 -0.09070 -0.01590 C -0.39060 0.14020 1.46820 C -0.47400 1.42050 1.81890 C 0.36570 1.75380 -1.61670 C 1.72730 1.45520 -1.09040 C 1.96040 0.25090 -0.55200 H -0.24730 -0.68460 2.15000 O -0.75250 3.45110 0.57490 H 2.49630 2.21470 -1.10940 H 0.23630 2.81230 -1.82790 H 0.18570 1.21030 -2.54910 C -1.65330 -0.96030 -0.40480 H -1.67970 1.42990 -1.03710 H -0.41690 1.82670 2.81520 O -2.65920 -0.85410 0.45360 O -1.70200 -1.63590 -1.39750 C -3.83820 -1.57320 0.12120 H -4.53750 -1.37580 0.92410 H -4.23810 -1.22660 -0.82700 H -3.62670 -2.63580 0.05010 C 3.22270 -0.11740 0.05110 C 3.40440 -1.31690 0.62180 C 2.33460 -2.29960 0.64410 C 1.14250 -2.04400 0.10210 C 0.82790 -0.74620 -0.57160 H 4.01650 0.61630 0.04050 H 4.35210 -1.56850 1.07400 H 2.52570 -3.26100 1.09900 H 0.37000 -2.80080 0.09890 H 0.58370 -0.97660 -1.61430 Product B for reaction 10 32 Pr-rec10b.gjf.log C 0.86170 2.38780 -0.34250 C 1.31950 1.44440 0.76830 C 1.58230 0.24870 -0.09720 C 0.69850 0.24470 -1.10810 C -0.17580 1.44700 -0.96590 C -0.04800 1.22160 1.46170 C -1.07970 1.28480 0.30370 C -2.08020 0.16610 0.20610 H 0.61980 -0.49950 -1.88330 O 1.16980 3.50360 -0.61840 H -1.64170 2.21500 0.38900 H -0.24150 2.00500 2.19130 H -0.06480 0.27180 1.98820 C 2.62710 -0.73850 0.19080 H 2.13220 1.77000 1.40450 H -0.69720 1.79410 -1.84970 O 2.68500 -1.70420 -0.72360 O 3.35350 -0.68680 1.15020 C 3.68180 -2.68980 -0.51090 H 3.58700 -3.38600 -1.33520 H 4.66900 -2.23720 -0.50680 H 3.52120 -3.19620 0.43640 C -3.38460 0.45790 -0.18470 C -4.33340 -0.54250 -0.32530 C -3.99230 -1.86250 -0.07490 C -2.69860 -2.16790 0.31840 C -1.75270 -1.16370 0.45950 H -3.66150 1.48530 -0.37850 H -5.33950 -0.28900 -0.62560 H -4.72880 -2.64520 -0.17940 H -2.42260 -3.19230 0.52140 H -0.75230 -1.42560 0.76910 TS1 for reaction 11 36 TS1-rec11-opt.gjf.log C -2.22800 -1.64820 -0.57440 C -2.13420 -0.46310 0.36090 C -1.34720 0.46990 -0.26840 C -0.77630 -0.12810 -1.46060 C -1.21520 -1.39340 -1.61580 C -0.93510 -1.61130 1.73100 C 0.12940 -2.03610 0.97960 C 1.24660 -1.22150 0.61070 C 1.31490 0.08470 0.96160 C 2.40360 1.00760 0.52840 C 3.25410 0.43470 -0.59350 C 3.57900 -1.02330 -0.32090 C 2.30450 -1.84790 -0.25940 H -0.08940 0.39370 -2.10650 O -3.00510 -2.56520 -0.48720 H 4.24220 -1.42190 -1.08760 H 2.71000 0.51050 -1.53720 H 4.16420 1.02200 -0.70850 H 3.02960 1.23310 1.39820 H 1.96590 1.96160 0.23080 H 1.89730 -1.98100 -1.26510 H 2.52040 -2.85030 0.11230 H 0.59410 0.48870 1.65790 H 4.11180 -1.10240 0.62930 H 0.10530 -3.04300 0.58290 H -1.70590 -2.31930 1.99590 H -0.85580 -0.74260 2.36670 C -1.19560 1.84390 0.18630 H -2.88120 -0.24240 1.10520 H -0.98280 -2.08430 -2.40700 O -0.57480 2.61630 -0.71200 O -1.58730 2.26250 1.25010 C -0.44460 3.98120 -0.35590 H 0.07580 4.45310 -1.18080 H -1.42250 4.43330 -0.21700 H 0.12320 4.08730 0.56420 TS_AB for reaction 11 36 TS2-rec11-opt.gjf.log C -2.01660 -1.86760 -0.53550 C -1.93560 -0.74560 0.49900 C -1.26590 0.33470 -0.24520 C -0.70040 -0.19800 -1.39290 C -0.91520 -1.56810 -1.44410 C -0.98480 -1.49120 1.52500 C 0.20740 -1.97210 0.80380 C 1.30030 -1.13240 0.56300 C 1.22840 0.18570 0.93100 C 2.24940 1.20360 0.55970 C 3.22680 0.71750 -0.49860 C 3.65920 -0.70910 -0.20700 C 2.45830 -1.63880 -0.25520 H -0.11400 0.37280 -2.09500 O -2.76030 -2.81610 -0.50960 H 4.41120 -1.03820 -0.92290 H 2.74990 0.75310 -1.48010 H 4.08600 1.38520 -0.54380 H 2.78880 1.48690 1.47010 H 1.74060 2.11230 0.23280 H 2.12770 -1.75270 -1.29120 H 2.73000 -2.63720 0.08810 H 0.48400 0.50170 1.64510 H 4.12250 -0.75410 0.78120 H 0.29920 -3.02830 0.59300 H -1.56030 -2.32030 1.92650 H -0.74670 -0.80910 2.33680 C -1.32490 1.72810 0.15420 H -2.85970 -0.47280 0.99610 H -0.58930 -2.23790 -2.22260 O -0.80830 2.55980 -0.75960 O -1.78380 2.11660 1.20430 C -0.88070 3.93700 -0.43840 H -0.42580 4.45850 -1.27220 H -1.91480 4.24710 -0.31790 H -0.34360 4.14890 0.48200 Product A for reaction 11 36 Pr-rec11a.gjf.log C -0.51230 2.38110 0.71600 C -0.68260 1.53090 -0.53720 C -0.59150 0.07130 -0.03160 C -0.48790 0.21440 1.46000 C -0.42460 1.47940 1.87020 C 0.37540 1.89100 -1.58300 C 1.71600 1.45570 -1.08510 C 1.85550 0.23540 -0.56920 C 0.64090 -0.66010 -0.65100 C 0.82740 -2.09790 -0.13880 C 1.97720 -2.28970 0.83700 C 3.25400 -1.70840 0.25850 C 3.11130 -0.20200 0.13370 H -0.45580 -0.64840 2.10760 O -0.46280 3.58550 0.72810 H 4.10970 -1.94440 0.89020 H 1.76450 -1.80220 1.79180 H 2.09300 -3.35270 1.04840 H 1.01760 -2.73950 -0.99980 H -0.10130 -2.46590 0.30000 H 3.09410 0.21350 1.14560 H 3.97600 0.23870 -0.36140 H 0.37370 -0.73110 -1.70680 H 3.44830 -2.15700 -0.71860 H 2.53470 2.16300 -1.06860 H 0.34280 2.96460 -1.75130 H 0.12050 1.40490 -2.52730 C -1.82350 -0.69410 -0.47150 H -1.67370 1.73990 -0.94070 H -0.32430 1.83060 2.88410 O -2.57120 -1.11580 0.54260 O -2.10210 -0.89800 -1.62250 C -3.75140 -1.82280 0.18900 H -4.23180 -2.07850 1.12520 H -4.40050 -1.19570 -0.41450 H -3.50290 -2.71890 -0.37160 Product B for reaction 11 36 Pr-rec11b.gjf.log C 1.11110 2.38620 -0.29670 C 1.55710 1.39600 0.77430 C 1.69380 0.19580 -0.11450 C 0.77290 0.27130 -1.08780 C -0.00860 1.52770 -0.88870 C 0.21220 1.25890 1.52870 C -0.86430 1.36780 0.41940 C -1.90560 0.28900 0.30180 C -1.92210 -0.82910 1.02600 C -2.94690 -1.91260 0.88860 C -3.78800 -1.76630 -0.36840 C -4.19840 -0.31770 -0.55980 C -2.97100 0.56240 -0.72770 H 0.60650 -0.45830 -1.86300 O 1.47370 3.48830 -0.56440 H -4.85480 -0.20990 -1.42280 H -3.20660 -2.09060 -1.23430 H -4.66190 -2.41490 -0.31520 H -3.59100 -1.90510 1.77310 H -2.44720 -2.88260 0.90030 H -2.55180 0.41790 -1.72830 H -3.25460 1.61620 -0.67880 H -1.16250 -0.99560 1.77670 H -4.76530 0.01440 0.31250 H -1.39620 2.31460 0.54380 H 0.09740 2.06300 2.25260 H 0.18290 0.32180 2.07360 C 2.66430 -0.87570 0.12490 H 2.41850 1.65550 1.37600 H -0.53840 1.93310 -1.74190 O 2.62710 -1.82080 -0.81220 O 3.41510 -0.90410 1.06670 C 3.54300 -2.88860 -0.64020 H 3.37900 -3.55460 -1.47850 H 4.56420 -2.51850 -0.64260 H 3.35630 -3.40380 0.29760 TS1 for reaction 12 29 TS1-rec12-opt.gjf.log C 1.63510 -1.97670 -0.50090 C 0.45850 -1.83010 0.44310 C -0.49350 -1.10520 -0.24000 C 0.09340 -0.59220 -1.45640 C 1.36850 -1.01890 -1.58850 C 1.57010 -0.56850 1.68910 C 2.01980 0.44950 0.88080 C 1.17600 1.52040 0.52220 C -0.14310 1.78790 0.80540 C -0.47680 2.95620 0.07690 C 0.64880 3.31180 -0.58960 O 1.64870 2.45930 -0.33410 H -0.43360 0.05950 -2.13400 O 2.55650 -2.74280 -0.37510 H 0.87900 4.12620 -1.25030 H -1.42080 3.46850 0.05380 H -0.76710 1.24550 1.49180 H 3.01580 0.43360 0.46490 H 2.27280 -1.31750 2.02090 H 0.71190 -0.41100 2.32510 C -1.85640 -0.90710 0.22720 H 0.24230 -2.54520 1.22000 H 2.05820 -0.80880 -2.38680 O -2.65420 -0.40250 -0.71740 O -2.24230 -1.16700 1.34370 C -4.00140 -0.19520 -0.33450 H -4.49870 0.20430 -1.21020 H -4.46080 -1.13150 -0.03130 H -4.06220 0.50840 0.49130 TS_AB for reaction 12 29 TS2-rec12-opt.gjf.log C 1.74520 -1.81870 -0.52130 C 0.64340 -1.62250 0.52350 C -0.42120 -0.94900 -0.23190 C 0.09480 -0.53260 -1.46190 C 1.42160 -0.88020 -1.58440 C 1.40760 -0.69940 1.57020 C 1.98380 0.44790 0.86200 C 1.15350 1.49260 0.55550 C -0.22050 1.61260 0.77330 C -0.63090 2.76110 0.06100 C 0.49130 3.25600 -0.52240 O 1.56860 2.52220 -0.23840 H -0.47480 0.02510 -2.18850 O 2.69790 -2.55370 -0.40620 H 0.66020 4.12130 -1.13660 H -1.61810 3.17930 -0.00260 H -0.79750 1.04530 1.47970 H 3.02930 0.48670 0.60030 H 2.17950 -1.32080 2.01310 H 0.69390 -0.41130 2.33810 C -1.79410 -0.89160 0.21550 H 0.33190 -2.51940 1.04930 H 2.07120 -0.66790 -2.41660 O -2.64290 -0.47370 -0.73250 O -2.15790 -1.17650 1.33730 C -4.00170 -0.40080 -0.34530 H -4.54080 -0.06490 -1.22330 H -4.36350 -1.37520 -0.02940 H -4.13420 0.30220 0.47290 Product A for reaction 12 29 Pr-rec12a.gjf.log C -1.26500 -1.96450 0.67070 C -0.59800 -1.35590 -0.55640 C 0.35160 -0.28340 0.01270 C 0.19250 -0.40620 1.50600 C -0.69300 -1.33100 1.86650 C -1.66370 -0.85270 -1.53760 C -2.33340 0.37930 -1.00800 C -1.52160 1.29760 -0.51370 C -0.02960 1.14480 -0.49240 C 0.35770 2.33510 0.33280 C -0.74780 3.02070 0.59300 O -1.88840 2.46750 0.09420 H 0.75920 0.21950 2.17720 O -2.11890 -2.81330 0.64000 H -0.89300 3.94410 1.12480 H 1.35610 2.60940 0.61960 H 0.36460 1.22720 -1.51170 H -3.40630 0.48550 -0.99370 H -2.38310 -1.65440 -1.68460 H -1.19620 -0.66120 -2.50630 C 1.79090 -0.53190 -0.39910 H -0.01330 -2.13660 -1.04020 H -0.98400 -1.59620 2.86970 O 2.64190 0.16580 0.34840 O 2.13880 -1.23350 -1.30820 C 4.01570 0.02670 0.01380 H 4.55470 0.64560 0.72040 H 4.32290 -1.01070 0.10350 H 4.19410 0.36340 -1.00310 Product B for reaction 12 29 Pr-rec12b.gjf.log C 0.37980 2.36660 -0.33470 C 0.95250 1.47710 0.76730 C 1.32270 0.31220 -0.10140 C 0.43370 0.21850 -1.10250 C -0.56060 1.32180 -0.94500 C -0.36990 1.11770 1.48580 C -1.41140 1.03800 0.34110 C -2.17730 -0.22800 0.27870 C -2.06060 -1.44660 0.85940 C -3.12430 -2.24450 0.33980 C -3.80040 -1.44880 -0.51460 O -3.23710 -0.22570 -0.56060 H 0.41960 -0.53290 -1.87450 O 0.56560 3.50840 -0.61320 H -4.66590 -1.59430 -1.13210 H -3.35060 -3.26770 0.57750 H -1.31460 -1.75080 1.56970 H -2.12640 1.85650 0.43270 H -0.64290 1.89020 2.20090 H -0.27000 0.18350 2.02930 C 2.45950 -0.57000 0.18010 H 1.73680 1.88720 1.38990 H -1.13650 1.61170 -1.81470 O 2.62120 -1.50920 -0.74810 O 3.16940 -0.46020 1.14720 C 3.70430 -2.39930 -0.53670 H 3.68660 -3.08700 -1.37320 H 4.64400 -1.85530 -0.51090 H 3.57990 -2.93510 0.39980 TS1 for reaction 13 26 TS1-rec13-freq.gjf.out C 1.26040 1.12140 -1.11090 C 2.28140 0.58910 -0.12040 N 3.09250 -0.20320 -0.69990 C 2.25310 0.98060 1.32330 C -0.10660 0.58790 -0.72560 C -1.05860 1.40750 -0.14570 C -2.31300 0.92430 0.19940 C -2.62500 -0.40780 -0.03830 C -1.66940 -1.24270 -0.62720 C -0.43420 -0.74930 -0.96580 H 1.29760 2.20310 -1.04470 H 1.54310 0.83580 -2.11600 H 1.43060 1.65090 1.51320 H 3.18690 1.47010 1.57950 H 2.13360 0.09980 1.94380 H -0.84400 2.44780 0.02980 H -3.02800 1.59250 0.63650 H 0.27840 -1.40580 -1.43600 N 4.94220 -1.35590 0.80700 N 4.13210 -0.80560 0.36350 H -1.93180 -2.26620 -0.81630 O -3.79180 -0.98020 0.25130 C -4.84330 -0.22460 0.80560 H -5.66740 -0.90890 0.92520 H -4.56600 0.17760 1.77290 H -5.13580 0.57990 0.14150 TS_AB for reaction 13 26 TS2-rec13-freq.gjf.out C -0.40970 -0.40730 1.66990 C -2.54290 0.92920 -0.03880 N -1.78150 0.43090 0.63320 C -3.53360 1.57560 -0.90870 C 0.82720 -0.36480 0.96380 C 1.72350 0.69270 1.16270 C 2.94230 0.72530 0.52880 C 3.28920 -0.31870 -0.33800 C 2.39740 -1.38610 -0.55410 C 1.19330 -1.40480 0.08470 H -0.56080 0.25240 2.50080 H -0.95010 -1.33120 1.72360 H -3.66190 2.60370 -0.59740 H -4.47470 1.04850 -0.82840 H -3.18180 1.54510 -1.93130 H 1.46180 1.49470 1.83020 H 3.61350 1.54070 0.70740 H 0.51940 -2.22690 -0.07980 N -7.86750 -0.87600 -0.42720 N -6.89600 -0.41150 -0.47890 H 2.69770 -2.17220 -1.21950 O 4.42670 -0.39140 -0.99380 C 5.42610 0.60220 -0.85830 H 6.23660 0.28570 -1.49290 H 5.05740 1.56400 -1.19040 H 5.76810 0.66350 0.16660 Product A for reaction 13 26 C 1.645460000 -1.984040000 -0.188714000 C 3.478444000 -0.126307000 -0.096628000 N 2.711586000 -0.947260000 -0.141378000 C 4.484335000 0.940175000 -0.037964000 C 0.288778000 -1.362006000 -0.034991000 C -0.459772000 -1.019459000 -1.147341000 C -1.716714000 -0.449526000 -1.018302000 C -2.237568000 -0.218381000 0.249834000 C -1.487022000 -0.565915000 1.379012000 C -0.245535000 -1.131697000 1.234780000 H 1.785014000 -2.475867000 -1.139018000 H 1.897569000 -2.667769000 0.607660000 H 5.468077000 0.492130000 0.008990000 H 4.302399000 1.540015000 0.843636000 H 4.393678000 1.552526000 -0.925185000 H -0.075760000 -1.201552000 -2.136397000 H -2.274125000 -0.204479000 -1.900240000 H 0.310046000 -1.406651000 2.115031000 N 0.349966000 2.991520000 0.084077000 N 1.271812000 2.433092000 0.060759000 H -1.912171000 -0.391513000 2.348900000 O -3.429100000 0.319291000 0.493977000 C -4.288776000 0.675426000 -0.564030000 H -5.178908000 1.068610000 -0.100770000 H -3.840608000 1.438691000 -1.189066000 H -4.545732000 -0.189554000 -1.163488000 Product B for reaction 13 26 C -0.982492000 -0.137762000 -1.371810000 C -4.289705000 -1.551934000 0.499437000 N -3.337539000 -1.152661000 0.027847000 C -5.522312000 -2.068418000 1.108796000 C 0.281241000 -0.265953000 -0.911859000 C 1.083557000 -1.423517000 -1.222783000 C 2.342205000 -1.541570000 -0.759263000 C 2.892149000 -0.507661000 0.054771000 C 2.132305000 0.646607000 0.386788000 C 0.867743000 0.753726000 -0.084870000 H -1.438132000 -0.886944000 -1.989307000 H -1.583225000 0.719948000 -1.140585000 H -6.293466000 -2.152135000 0.354685000 H -5.854866000 -1.393412000 1.886058000 H -5.335426000 -3.043565000 1.538346000 H 0.658620000 -2.197549000 -1.835090000 H 2.961787000 -2.389794000 -0.975139000 H 0.278348000 1.618991000 0.157036000 N -2.607497000 4.440242000 -0.005613000 N -1.989750000 3.567036000 -0.140317000 H 2.552828000 1.417195000 1.000028000 O 4.101825000 -0.707368000 0.450346000 C 4.820754000 0.216106000 1.271858000 H 5.785621000 -0.235567000 1.421398000 H 4.927472000 1.161766000 0.760829000 H 4.316670000 0.339939000 2.219160000 TS1 for reaction 14 25 TS1-rec14-opt.gjf.log C 0.79500 1.08500 -1.10620 C 1.86840 0.57480 -0.16140 N 2.65800 -0.21480 -0.77260 C 1.91070 0.98730 1.27610 C -0.55290 0.56330 -0.63880 C -1.46490 1.40400 -0.01770 C -2.69230 0.91760 0.40140 C -3.03870 -0.41460 0.21190 C -2.11600 -1.25070 -0.41310 C -0.89090 -0.77160 -0.83500 H 0.83620 2.16790 -1.06620 H 1.02130 0.77600 -2.11850 H 1.08220 1.63830 1.50370 H 2.84370 1.50610 1.47070 H 1.85200 0.11340 1.91480 H -1.23430 2.44570 0.12630 H -3.38830 1.58730 0.87350 H -0.20580 -1.43860 -1.33080 N 3.76390 -0.78570 0.24310 N 4.60540 -1.31700 0.64990 H -2.36230 -2.28430 -0.57850 C -4.38850 -0.93910 0.63870 H -4.83000 -0.31440 1.40520 H -5.07110 -0.96130 -0.20530 H -4.31260 -1.94820 1.02660 TS_AB for reaction 14 25 TS2-rec14-opt.gjf.log C 0.11880 -0.77280 1.40720 C -2.14740 0.80600 -0.04110 N -1.35070 0.21880 0.50820 C -3.18310 1.56670 -0.75180 C 1.34960 -0.48140 0.75650 C 2.14950 0.58490 1.19600 C 3.36330 0.82960 0.60160 C 3.81590 0.02250 -0.44730 C 3.01660 -1.03670 -0.88980 C 1.80170 -1.28720 -0.30010 H -0.11190 -0.30630 2.34360 H -0.37220 -1.70720 1.22380 H -3.25760 2.55550 -0.31930 H -4.13050 1.05370 -0.65640 H -2.91280 1.64560 -1.79640 H 1.81250 1.20960 2.00420 H 3.97310 1.64400 0.94600 H 1.19650 -2.10640 -0.64580 N -6.60240 -0.34480 -0.32090 N -7.58750 -0.77820 -0.25740 H 3.35940 -1.66020 -1.69450 C 5.16310 0.27150 -1.07200 H 5.43330 1.31860 -1.02200 H 5.92320 -0.29340 -0.53970 H 5.18160 -0.04280 -2.10770 Product A for reaction 14 25 Pr-rec14a.gjf.log C -0.57180 -0.13160 1.28780 C -2.11820 1.27970 -0.26550 N -1.46920 0.66910 0.41980 C -2.95990 2.08030 -1.16150 C 0.82050 -0.16960 0.72010 C 1.75060 0.79590 1.08130 C 3.02990 0.75740 0.55880 C 3.41100 -0.24420 -0.32960 C 2.47020 -1.20740 -0.68270 C 1.18930 -1.17460 -0.16390 H -0.62530 0.34560 2.25440 H -1.03730 -1.10390 1.34170 H -2.42220 2.24910 -2.08530 H -3.18070 3.02510 -0.68220 H -3.87480 1.53660 -1.35400 H 1.48540 1.57460 1.77570 H 3.74090 1.50900 0.85060 H 0.48450 -1.93870 -0.44430 N -4.88160 -0.97880 -0.16200 N -5.63650 -1.73570 -0.02130 H 2.74320 -1.99390 -1.36290 C 4.81960 -0.30460 -0.86880 H 5.25620 0.68400 -0.94070 H 5.45010 -0.89770 -0.21320 H 4.84560 -0.75950 -1.85150 Product B for reaction 14 25 Pr-rec14b.gjf.log C 0.44470 -1.44000 0.02860 C -2.65460 0.93330 -0.00290 N -1.72350 0.28400 0.00490 C -3.85980 1.77290 -0.01320 C 1.68910 -0.88540 0.01620 C 2.35970 -0.56690 1.23810 C 3.60670 -0.02230 1.21990 C 4.24710 0.23800 -0.00880 C 3.60090 -0.06360 -1.22490 C 2.35380 -0.60840 -1.21890 H -0.06440 -1.66500 0.94520 H -0.06880 -1.69580 -0.87750 H -3.86810 2.40570 0.86430 H -4.74060 1.14520 -0.01100 H -3.86270 2.39200 -0.90040 H 1.86600 -0.76590 2.17180 H 4.11210 0.21220 2.13740 H 1.85570 -0.83870 -2.14290 N -7.33340 -0.32480 -0.00470 N -8.30580 -0.79050 -0.00350 H 4.10190 0.13980 -2.15220 C 5.60790 0.86760 -0.02270 H 5.49200 1.94890 -0.04090 H 6.17320 0.60950 0.86300 H 6.16910 0.57940 -0.90170 TS1 for reaction 15 22 TS1-rec15-opt.gjf.log C 0.98780 -1.17750 1.17010 C 2.03110 -0.57650 0.24260 N 2.61490 0.39670 0.81560 C 2.26490 -1.11460 -1.13390 C -0.39130 -0.97990 0.56200 C -1.09530 -2.05470 0.03920 C -2.35430 -1.85470 -0.50540 C -2.91250 -0.58920 -0.53770 C -2.20270 0.47840 -0.01240 C -0.94900 0.29290 0.53930 Cl -2.89090 2.06840 -0.03980 H 1.22950 -2.23020 1.26490 H 1.06380 -0.72520 2.15050 H 1.58430 -1.92490 -1.34050 H 3.28660 -1.47240 -1.20810 H 2.10970 -0.33250 -1.86830 H -0.68080 -3.04670 0.07180 H -2.90460 -2.68790 -0.90100 H -3.88720 -0.43020 -0.95730 H -0.42790 1.13410 0.95960 N 3.70040 1.05690 -0.18350 N 4.47010 1.69030 -0.58640 TS_AB for reaction 15 22 TS2-rec15-opt.gjf.log C -0.01520 -0.97090 -1.47210 C -2.44570 -0.72410 0.64350 N -1.60540 -0.82260 -0.11010 C -3.53630 -0.59670 1.61880 C 1.20310 -0.81280 -0.76690 C 1.87550 -1.93770 -0.26460 C 3.08750 -1.77990 0.36940 C 3.62960 -0.50850 0.51100 C 2.96530 0.61300 0.02000 C 1.75700 0.47040 -0.61690 Cl 3.66750 2.18060 0.21200 H -0.36180 -1.94780 -1.74200 H -0.43800 -0.15200 -2.01780 H -3.76400 -1.57180 2.02830 H -4.41130 -0.19500 1.12600 H -3.22770 0.06830 2.41440 H 1.44680 -2.91640 -0.38070 H 3.61850 -2.63000 0.75270 H 4.57560 -0.38160 1.00310 H 1.24400 1.33320 -0.99900 N -6.74170 0.85010 -0.18500 N -7.67490 1.23050 -0.56810 Product A for reaction 15 22 Pr-rec15a.gjf.log C -0.74710 -0.95130 -1.27740 C -2.41120 -1.20770 0.70570 N -1.70580 -1.10400 -0.16350 C -3.32760 -1.34670 1.84280 C 0.65700 -0.80220 -0.74880 C 1.47540 -1.91470 -0.62270 C 2.76440 -1.76530 -0.13880 C 3.23660 -0.51430 0.22030 C 2.41130 0.59080 0.08860 C 1.12430 0.45700 -0.39720 Cl 2.99510 2.16120 0.52900 H -0.87680 -1.83340 -1.88530 H -1.08930 -0.08590 -1.82420 H -3.76840 -2.33480 1.81780 H -4.09720 -0.59120 1.75980 H -2.76730 -1.21210 2.75910 H 1.12090 -2.88940 -0.90800 H 3.40570 -2.62160 -0.04590 H 4.23590 -0.39340 0.59220 H 0.50550 1.32900 -0.50610 N -4.48720 1.47110 -0.33760 N -5.04770 2.29250 -0.75420 Product B for reaction 15 22 Pr-rec15b.gjf.log C -0.15290 0.85180 -1.41340 C 2.76410 0.29420 0.85850 N 1.85750 0.47100 0.19900 C 3.93790 0.06540 1.71140 C -1.36880 0.78790 -0.77150 C -1.95340 1.96290 -0.22970 C -3.17230 1.89290 0.39210 C -3.81950 0.66190 0.48780 C -3.25980 -0.51060 -0.03300 C -2.04570 -0.45770 -0.65670 Cl -4.11040 -2.00430 0.12100 H 0.36620 1.78110 -1.54160 H 0.29400 -0.01350 -1.86180 H 4.10180 0.93050 2.34000 H 4.80930 -0.09970 1.09230 H 3.76860 -0.80320 2.33370 H -1.43360 2.89940 -0.31370 H -3.63370 2.76890 0.80500 H -4.77560 0.60390 0.97430 H -1.60120 -1.34810 -1.06000 N 7.33290 -0.57050 -0.36660 N 8.29580 -0.74880 -0.81770 TS1 for reaction 16 24 TS1-rec16-opt.gjf.log Energy: -447492.7341920 C 1.53733 1.13237 -1.08654 C 2.53625 0.53376 -0.10759 N 3.30609 -0.27184 -0.71697 C 2.54039 0.90369 1.34251 C 0.12966 0.70008 -0.70796 C -0.75390 1.60688 -0.13887 C -2.03775 1.21232 0.19954 C -2.41083 -0.09497 -0.03816 C -1.55324 -1.01581 -0.61068 C -0.27531 -0.60895 -0.94577 N -3.76279 -0.52095 0.32470 O -4.04882 -1.65689 0.11169 O -4.47747 0.29733 0.81102 H 1.65153 2.20861 -1.01977 H 1.78677 0.83060 -2.09568 H 3.47871 1.39466 1.57961 H 2.44277 0.01417 1.95407 H 1.72247 1.57058 1.56339 H -0.45933 2.62760 0.02668 H -2.73498 1.90032 0.63299 H -1.88466 -2.01816 -0.79148 H 0.39417 -1.31270 -1.40814 N 5.16924 -1.50455 0.74183 N 4.36421 -0.92484 0.32727 TS_AB for reaction 16 Product A for reaction 16 24 Pr-rec16a.gjf.log Energy: -447572.2314352 C -1.92529 -1.98728 -0.00018 C -3.70096 -0.09053 0.00010 N -2.94245 -0.92085 -0.00003 C -4.69623 0.98751 0.00024 C -0.53633 -1.39419 -0.00012 C 0.10072 -1.12903 1.20456 C 1.37420 -0.58842 1.21135 C 1.98410 -0.32495 0.00002 C 1.37430 -0.58834 -1.21137 C 0.10081 -1.12894 -1.20471 N 3.33033 0.25134 0.00009 O 3.82753 0.46705 -1.05961 O 3.82751 0.46683 1.05985 H -2.13010 -2.57714 0.88018 H -2.13011 -2.57691 -0.88070 H -4.17522 1.93555 -0.00058 H -5.30881 0.89614 0.88789 H -5.31003 0.89525 -0.88646 H -0.38182 -1.35007 2.13970 H 1.88710 -0.38055 2.12832 H 1.88726 -0.38041 -2.12828 H -0.38165 -1.34990 -2.13992 N -1.33654 2.53478 -0.00011 N -0.42974 3.11788 -0.00016 Product B for reaction 16 24 Pr-rec16b.gjf.log Energy: -447554.3510718 C -1.37748 -2.31012 0.00009 C -4.17044 -0.08711 -0.00001 N -3.26862 -0.77575 -0.00001 C -5.33638 0.80642 -0.00002 C -0.18612 -1.58815 0.00007 C 0.42341 -1.23159 1.22400 C 1.61291 -0.54402 1.22698 C 2.17351 -0.21835 0.00003 C 1.61294 -0.54415 -1.22691 C 0.42345 -1.23171 -1.22389 N 3.44820 0.52372 0.00001 O 3.90833 0.79198 -1.06142 O 3.90824 0.79219 1.06142 H -1.82469 -2.65113 0.91261 H -1.82467 -2.65123 -0.91240 H -5.93291 0.62043 0.88305 H -5.93281 0.62054 -0.88318 H -5.00133 1.83504 0.00005 H -0.04446 -1.50022 2.15297 H 2.10303 -0.26065 2.13545 H 2.10309 -0.26088 -2.13539 H -0.04440 -1.50045 -2.15284 N -1.80674 2.83589 -0.00014 N -0.82830 2.38298 -0.00019 TS1 for reaction 17 27 TS1-rec17-opt.gjf.log C 2.60790 0.71960 0.09480 C 1.55150 0.50540 1.15530 O 1.87650 0.36590 2.33280 H 2.34020 1.44180 -0.67710 H 3.56850 0.95010 0.55110 C 0.14000 0.30500 0.71370 C -0.66100 -0.60920 1.40770 C -1.98750 -0.83310 1.04640 C -2.56640 -0.13360 -0.03720 C -1.76080 0.81770 -0.70310 C -0.42900 1.02210 -0.34870 H -0.23170 -1.14730 2.24880 H -2.56120 -1.56150 1.60880 H -2.16890 1.42480 -1.50320 H 0.14990 1.81940 -0.81330 O 1.54330 3.15460 -0.23670 Br 2.86780 -1.11490 -0.79210 H 2.05800 3.92220 0.06060 N -3.89220 -0.38620 -0.44210 C -4.52910 0.57950 -1.32320 H -3.97900 0.66230 -2.26610 H -5.53930 0.23360 -1.56180 H -4.59830 1.58900 -0.87880 C -4.77610 -1.05020 0.50140 H -4.40690 -2.05320 0.74120 H -4.89050 -0.49320 1.44950 H -5.76380 -1.16730 0.04580 TS_AB for reaction 17 27 TS2-rec17-opt.gjf.log C -2.49340 0.73010 0.67750 C -1.47060 1.17270 -0.30730 O -1.81430 1.76690 -1.34180 H -2.22540 0.39720 1.66600 H -3.45280 1.21860 0.58560 C -0.06300 0.64930 -0.17070 C 0.84890 0.92090 -1.19160 C 2.17870 0.49470 -1.12200 C 2.63870 -0.22650 -0.00860 C 1.71790 -0.50540 1.01990 C 0.40140 -0.06560 0.94370 H 0.49570 1.48190 -2.05190 H 2.85040 0.74230 -1.93830 H 2.03570 -1.09410 1.87710 H -0.27370 -0.29950 1.75870 O -1.50060 2.49700 1.32650 Br -3.09480 -1.31680 -0.11350 H -1.84440 3.20350 0.75300 N 3.97810 -0.71100 0.10560 C 4.71180 -0.24080 1.27830 H 4.10150 -0.33370 2.17820 H 5.61540 -0.84870 1.41300 H 5.01560 0.82020 1.18100 C 4.79680 -0.65700 -1.09210 H 4.26510 -1.11670 -1.93070 H 5.08470 0.37320 -1.38340 H 5.71850 -1.22480 -0.91700 Product A for reaction 17 27 Pr-rec17a.gjf.log C 2.66930 1.41960 -0.47720 C 1.69500 1.02670 0.63570 O 2.05830 1.22900 1.79760 H 2.35530 1.10150 -1.46890 H 3.63410 0.95610 -0.25350 C 0.27860 0.66170 0.34070 C -0.50460 0.11940 1.36460 C -1.84940 -0.18490 1.16560 C -2.46310 0.05550 -0.07800 C -1.67770 0.61600 -1.10320 C -0.33500 0.91170 -0.89580 H -0.03470 -0.07680 2.32300 H -2.41380 -0.61600 1.98600 H -2.11390 0.77930 -2.08530 H 0.24340 1.32010 -1.71810 O 2.77380 2.86290 -0.50140 Br 2.29640 -1.78990 -0.33450 H 2.96150 3.12910 0.41440 N -3.82190 -0.27940 -0.34200 C -4.66900 0.81280 -0.81070 H -4.16520 1.38800 -1.58910 H -5.59400 0.40280 -1.23490 H -4.94030 1.50940 0.00740 C -4.50080 -1.10740 0.63850 H -3.89490 -1.98840 0.86920 H -4.72250 -0.57560 1.58540 H -5.45300 -1.44800 0.21480 Product B for reaction 17 27 Pr-rec17b.gjf.log C 2.65590 0.48190 -0.53600 C 1.69150 1.30820 0.37440 O 2.07970 1.44260 1.60750 H 2.46020 0.59280 -1.60360 H 3.68240 0.75350 -0.29060 C 0.23560 0.82700 0.17540 C -0.47150 0.33080 1.26740 C -1.79840 -0.10130 1.14400 C -2.44860 -0.06320 -0.09870 C -1.73160 0.42560 -1.20610 C -0.41600 0.86190 -1.06510 H 0.04140 0.31190 2.22520 H -2.31580 -0.46800 2.02630 H -2.20770 0.43600 -2.18510 H 0.11350 1.24830 -1.93240 O 1.77280 2.64190 -0.39890 Br 2.53180 -1.49750 -0.21490 H 2.13450 3.19450 0.31470 N -3.79830 -0.51500 -0.29280 C -4.73200 0.53050 -0.70220 H -4.31270 1.11650 -1.52270 H -5.66830 0.07310 -1.04890 H -4.97110 1.22720 0.12700 C -4.35980 -1.34020 0.76150 H -3.67000 -2.15370 1.00570 H -4.58010 -0.77970 1.69300 H -5.30120 -1.77880 0.40700 TS1 for reaction 18 19 TS1-rec18-opt.gjf.log C 1.47390 0.88950 0.21710 C 0.28750 0.59780 1.10650 O 0.40810 0.59820 2.32780 H 1.25170 1.54780 -0.62620 H 2.31160 1.25650 0.80680 C -0.99120 0.14960 0.45990 C -1.69140 -0.91160 1.05200 C -2.88290 -1.37180 0.48850 C -3.38910 -0.75840 -0.66390 C -2.70110 0.31620 -1.23900 C -1.49420 0.76670 -0.69570 H -1.29050 -1.36560 1.95440 H -3.41480 -2.20530 0.94390 H -4.32170 -1.10970 -1.10300 H -3.10760 0.81270 -2.11810 H -0.98450 1.65470 -1.07600 O 0.18900 3.13020 -0.51250 Br 2.07710 -0.92870 -0.49900 H 0.41000 4.01970 -0.19360 TS_AB for reaction 18 19 TS2-rec18-opt.gjf.log C -1.29490 0.92870 0.67170 C -0.16930 1.13100 -0.27710 O -0.33640 1.79190 -1.31400 H -1.14750 0.52710 1.65980 H -2.11820 1.61810 0.55360 C 1.08640 0.30630 -0.10340 C 2.06690 0.38750 -1.10030 C 3.25600 -0.33780 -1.00030 C 3.48480 -1.15880 0.10900 C 2.51410 -1.24050 1.11350 C 1.32740 -0.51280 1.00780 H 1.86880 1.02900 -1.95380 H 4.00430 -0.26330 -1.78770 H 4.40920 -1.72780 0.19170 H 2.68120 -1.87380 1.98280 H 0.58980 -0.58560 1.79840 O 0.04270 2.40920 1.36920 Br -2.32710 -0.92960 -0.17750 H -0.11960 3.18160 0.80040 Product A for reaction 18 19 Pr-rec18a.gjf.log C 1.28010 1.72970 -0.42150 C 0.42190 1.01530 0.62410 O 0.66730 1.23020 1.81400 H 1.12260 1.36100 -1.43340 H 2.32960 1.58480 -0.15120 C -0.87020 0.35860 0.23820 C -1.46400 -0.53950 1.13830 C -2.71700 -1.08320 0.87050 C -3.40530 -0.72710 -0.29850 C -2.82700 0.17950 -1.19020 C -1.56350 0.71760 -0.92420 H -0.90820 -0.81290 2.02910 H -3.15640 -1.79810 1.56350 H -4.38350 -1.15500 -0.50990 H -3.35610 0.46750 -2.09670 H -1.12410 1.42620 -1.61980 O 0.92810 3.13480 -0.41880 Br 1.78840 -1.40920 -0.27630 H 0.98840 3.42330 0.50730 Product B for reaction 18 19 Pr-rec18b.gjf.log C 1.49470 0.77390 -0.58680 C 0.31210 1.36930 0.24070 O 0.61130 1.72050 1.45560 H 1.29820 0.71020 -1.65820 H 2.38780 1.36410 -0.38270 C -0.94870 0.48260 0.08710 C -1.50240 -0.10330 1.22890 C -2.65900 -0.88510 1.14480 C -3.27470 -1.10190 -0.09350 C -2.72720 -0.51840 -1.24260 C -1.56860 0.25880 -1.14870 H -1.00830 0.09510 2.17600 H -3.07890 -1.33240 2.04540 H -4.17540 -1.71060 -0.16240 H -3.20300 -0.67120 -2.21090 H -1.15740 0.72810 -2.03890 O 0.03520 2.59490 -0.65580 Br 1.96570 -1.10430 -0.05560 H 0.20930 3.28950 0.00190 TS1 for reaction 19 19 TS1-rec19-opt.gjf.log C 2.30990 0.70050 -0.04550 C 1.23290 0.78520 1.01050 O 1.52450 0.95050 2.19050 H 2.08760 1.25860 -0.95640 H 3.27630 0.97500 0.37260 C -0.18200 0.48010 0.60790 C -0.94100 -0.34410 1.44880 C -2.26170 -0.66540 1.13060 C -2.81200 -0.13230 -0.03520 C -2.08140 0.70720 -0.87560 C -0.75290 1.00580 -0.56050 H -0.48910 -0.73150 2.35770 H -2.85240 -1.31460 1.76980 H -2.54540 1.13010 -1.76180 H -0.17280 1.73660 -1.13560 O 1.27720 2.99010 -0.97610 Br 2.46010 -1.27800 -0.51390 H 1.50920 3.91950 -0.82250 Cl -4.49410 -0.52890 -0.44930 TS_AB for reaction 19 19 TS2-rec19-opt.gjf.log C -2.14940 0.72550 0.71990 C -1.12610 1.19330 -0.24700 O -1.45520 1.83570 -1.25520 H -1.89260 0.32700 1.68610 H -3.11220 1.20840 0.63920 C 0.28270 0.65870 -0.12550 C 1.20170 1.00380 -1.12300 C 2.52650 0.56680 -1.07580 C 2.93220 -0.22240 -0.00110 C 2.04510 -0.57500 1.01510 C 0.72520 -0.12720 0.94590 H 0.85170 1.62070 -1.94500 H 3.23300 0.83480 -1.85580 H 2.38100 -1.18800 1.84590 H 0.04140 -0.40190 1.73990 O -1.15590 2.42390 1.44730 Br -2.74780 -1.30340 -0.18740 H -1.50250 3.16540 0.92140 Cl 4.61380 -0.78620 0.07880 Product A for reaction 19 19 Pr-rec19a.gjf.log C 2.27900 1.45120 -0.54040 C 1.36540 0.96530 0.58570 O 1.72540 1.16810 1.74840 H 1.98500 1.08830 -1.52340 H 3.29250 1.10220 -0.32450 C -0.05800 0.58090 0.30860 C -0.77690 -0.09040 1.30890 C -2.13000 -0.37290 1.15200 C -2.77350 0.03770 -0.01880 C -2.09020 0.71760 -1.02330 C -0.72890 0.98540 -0.85070 H -0.24590 -0.40300 2.20170 H -2.68100 -0.91250 1.91640 H -2.61000 1.03310 -1.92270 H -0.19620 1.52070 -1.63010 O 2.21970 2.89680 -0.58420 Br 2.07070 -1.70010 -0.28660 H 2.40340 3.20070 0.32050 Cl -4.50030 -0.31140 -0.22660 Product B for reaction 19 19 Pr-rec19b.gjf.log C -2.31360 0.42990 0.61360 C -1.35340 1.34030 -0.21560 O -1.75260 1.61260 -1.42160 H -2.09300 0.41350 1.68210 H -3.33820 0.74990 0.42550 C 0.10190 0.82070 -0.09960 C 0.76130 0.41270 -1.26120 C 2.08500 -0.03610 -1.22570 C 2.74690 -0.07390 0.00040 C 2.11940 0.32620 1.17960 C 0.79640 0.77380 1.11430 H 0.20880 0.47600 -2.19450 H 2.59540 -0.35280 -2.13120 H 2.65750 0.29630 2.12300 H 0.30360 1.11280 2.02150 O -1.39640 2.57810 0.69790 Br -2.23990 -1.49610 0.05920 H -1.74800 3.21760 0.05550 Cl 4.43180 -0.64910 0.06470 TS1 for reaction 20 19 TS1-rec20-freq.gjf.out C 2.26000 0.38550 0.46280 C 0.93060 0.43580 1.17750 O 0.85330 0.20850 2.37970 H 2.42140 1.21900 -0.22540 H 3.07260 0.28910 1.18040 C -0.31490 0.59340 0.34780 C -1.41240 -0.21530 0.67560 C -2.58670 -0.08740 -0.05800 C -2.70330 0.83230 -1.10050 C -1.60480 1.64640 -1.39750 C -0.40340 1.52700 -0.69440 H -1.33890 -0.91870 1.49810 H -3.63490 0.91660 -1.65270 H -1.69220 2.38850 -2.18830 H 0.43220 2.21470 -0.84700 O 1.91340 3.02160 0.12680 Br 2.25610 -1.35610 -0.59470 H 2.31870 3.74800 0.62640 Cl -3.98040 -1.11420 0.34660 TS_AB for reaction 20 19 TS2-rec20-opt.gjf.log C -2.04210 0.93770 0.55540 C -0.75260 1.13080 -0.15170 O -0.69440 1.79690 -1.19480 H -2.10180 0.51600 1.54400 H -2.82720 1.62460 0.27580 C 0.44050 0.30470 0.27990 C 1.62620 0.46500 -0.44800 C 2.75850 -0.25400 -0.08400 C 2.75770 -1.13790 0.99450 C 1.57110 -1.28930 1.71900 C 0.42550 -0.57340 1.37050 H 1.63170 1.14970 -1.28890 H 3.65550 -1.68910 1.25690 H 1.54560 -1.97410 2.56380 H -0.48150 -0.71010 1.94630 O -0.87590 2.38220 1.51950 Br -2.88630 -0.92290 -0.51390 H -0.92110 3.16920 0.94900 Cl 4.25730 -0.04220 -1.01610 Product A for reaction 20 19 Pr-rec20a.gjf.log C -2.45050 1.25140 -0.09180 C -1.17440 0.76250 -0.77860 O -1.17130 0.69750 -2.01060 H -2.43560 1.12600 0.98910 H -3.29020 0.68340 -0.50160 C 0.13050 0.71900 -0.03400 C 1.20730 0.05130 -0.63800 C 2.45610 0.09880 -0.03860 C 2.68170 0.79670 1.15220 C 1.60920 1.47510 1.73420 C 0.34140 1.43910 1.14720 H 1.03670 -0.49870 -1.55580 H 3.66970 0.80940 1.60180 H 1.76550 2.03380 2.65440 H -0.47980 1.97660 1.60940 O -2.59700 2.66690 -0.35490 Br -1.75040 -1.78540 0.40550 H -2.52120 2.76990 -1.31830 Cl 3.81520 -0.75840 -0.79200 Product B for reaction 20 19 Pr-rec20b.gjf.log C -2.29830 0.58080 0.02320 C -1.06480 1.18180 -0.71980 O -1.03280 0.96940 -1.99990 H -2.44160 0.97190 1.03160 H -3.18260 0.74360 -0.59250 C 0.23980 0.83290 0.04740 C 1.23680 0.13680 -0.64060 C 2.43900 -0.14350 0.00060 C 2.68350 0.22960 1.32230 C 1.67980 0.92780 2.00380 C 0.46720 1.21700 1.37400 H 1.04360 -0.13630 -1.67330 H 3.63180 -0.00590 1.79630 H 1.85240 1.24090 3.03240 H -0.29770 1.77930 1.90190 O -1.31090 2.66290 -0.38710 Br -2.16910 -1.40350 0.27110 H -1.39330 3.00230 -1.29450 Cl 3.71520 -1.01830 -0.88580 TS1 for reaction 21 22 TS1-rec21-opt.gjf.log C 2.91840 0.62450 -0.08690 C 1.86970 0.84400 0.97680 O 2.18670 1.08960 2.13510 H 2.71910 1.17660 -1.01010 H 3.90970 0.83670 0.30950 C 0.43200 0.56860 0.62330 C -0.33260 -0.17360 1.53380 C -1.66790 -0.46530 1.26280 C -2.24420 0.00160 0.07490 C -1.48920 0.76380 -0.82580 C -0.14570 1.03680 -0.56580 H 0.13030 -0.51770 2.45410 H -2.25660 -1.05380 1.96020 H -1.95080 1.14320 -1.73310 H 0.44880 1.69970 -1.20280 O 1.95370 2.90180 -1.11990 Br 2.89990 -1.36860 -0.48710 H 2.25920 3.82090 -1.06220 C -3.69660 -0.24730 -0.19250 F -4.15140 -1.40140 0.37560 F -4.50030 0.74690 0.30140 F -3.98660 -0.32950 -1.52030 TS_AB for reaction 21 22 TS2-rec21-opt.gjf.log C 2.75030 0.68460 -0.74190 C 1.76970 1.19610 0.24330 O 2.14030 1.82840 1.24180 H 2.46110 0.28100 -1.69640 H 3.73960 1.11290 -0.67620 C 0.33300 0.72950 0.14250 C -0.55070 1.11720 1.15650 C -1.89380 0.74710 1.12310 C -2.37340 -0.01570 0.05280 C -1.50370 -0.39950 -0.97620 C -0.16410 -0.02400 -0.92980 H -0.15430 1.70740 1.97660 H -2.56610 1.04680 1.92150 H -1.87550 -0.99170 -1.80740 H 0.49520 -0.32830 -1.73320 O 1.82780 2.40550 -1.46550 Br 3.25040 -1.37720 0.18390 H 2.21380 3.13810 -0.95460 C -3.82240 -0.37930 -0.03230 F -4.53680 0.48080 -0.82520 F -4.02630 -1.61840 -0.56490 F -4.44700 -0.37020 1.17820 Product A for reaction 21 22 Pr-rec21a.gjf.log C 2.88500 1.40370 -0.56420 C 1.97230 0.94370 0.57360 O 2.34120 1.16230 1.73070 H 2.57300 1.04520 -1.54310 H 3.89170 1.02940 -0.35770 C 0.53770 0.57770 0.31480 C -0.19430 -0.02350 1.35130 C -1.55330 -0.26950 1.21060 C -2.20830 0.09370 0.02330 C -1.49420 0.70950 -1.00910 C -0.12840 0.94800 -0.86050 H 0.33390 -0.30460 2.25580 H -2.10860 -0.75430 2.00810 H -2.00210 0.99710 -1.92480 H 0.41660 1.42720 -1.66680 O 2.86210 2.84870 -0.61210 Br 2.54640 -1.71480 -0.27960 H 3.05880 3.15090 0.29040 C -3.68500 -0.10280 -0.10320 F -4.13860 -1.18680 0.58580 F -4.40130 0.96490 0.38030 F -4.09380 -0.26100 -1.39320 Product B for reaction 21 22 Pr-rec21b.gjf.log C 2.89210 0.35080 -0.61500 C 1.98390 1.33140 0.19280 O 2.39850 1.61140 1.39110 H 2.68280 0.33440 -1.68560 H 3.93290 0.60760 -0.41920 C 0.50400 0.87850 0.09260 C -0.17880 0.55610 1.26870 C -1.51630 0.16290 1.23690 C -2.18810 0.08070 0.00990 C -1.51720 0.40480 -1.17720 C -0.17890 0.79160 -1.12720 H 0.37360 0.63910 2.20020 H -2.03860 -0.08870 2.15630 H -2.04020 0.34810 -2.12810 H 0.33860 1.05680 -2.04470 O 2.07550 2.54220 -0.74790 Br 2.68250 -1.55640 -0.03490 H 2.44870 3.18510 -0.12120 C -3.63840 -0.27340 -0.02560 F -4.01030 -1.11340 0.98300 F -4.45950 0.82220 0.09350 F -4.01380 -0.87950 -1.18980 TS1 for reaction 22 21 TS1-rec22-freq.gjf.out C 2.60220 0.59810 -0.00080 C 1.53540 0.75690 1.05500 O 1.82760 0.92980 2.23220 H 2.43990 1.25560 -0.86280 H 3.58860 0.73560 0.43910 C 0.10160 0.51110 0.65950 C -0.67510 -0.29450 1.50730 C -2.00380 -0.56850 1.20240 C -2.54790 -0.01050 0.04020 C -1.79620 0.81480 -0.80400 C -0.45950 1.06720 -0.50120 H -0.22450 -0.70110 2.40770 H -2.61470 -1.19930 1.83700 H -2.25950 1.25070 -1.68140 H 0.14660 1.77710 -1.07590 O 1.64330 2.94840 -0.87840 Br 2.52780 -1.33230 -0.60680 H 1.88800 3.88270 -0.78760 N -3.94550 -0.29510 -0.29110 O -4.41870 0.19730 -1.32250 O -4.59710 -1.01950 0.47460 TS_AB for reaction 22 21 TS2-rec22-opt.gjf.log C -2.39210 0.66110 0.79220 C -1.39510 1.20320 -0.15630 O -1.73670 1.91820 -1.10670 H -2.12440 0.16550 1.70840 H -3.37050 1.11640 0.75080 C 0.03030 0.70000 -0.07460 C 0.94020 1.16940 -1.03340 C 2.27290 0.77440 -1.01810 C 2.70050 -0.10210 -0.01540 C 1.81820 -0.58130 0.95940 C 0.49070 -0.17100 0.92510 H 0.56930 1.84790 -1.79460 H 2.97880 1.13180 -1.75860 H 2.17820 -1.25820 1.72490 H -0.19100 -0.54130 1.68010 O -1.42370 2.27300 1.64840 Br -2.94480 -1.31950 -0.30600 H -1.77860 3.05980 1.19870 N 4.09880 -0.52500 0.01670 O 4.86680 -0.08610 -0.85010 O 4.45890 -1.30350 0.90950 Product A for reaction 22 21 Pr-rec22a.gjf.log C 2.60720 1.37180 -0.51040 C 1.67420 0.89840 0.60570 O 2.03700 1.07850 1.77070 H 2.28530 1.06920 -1.50490 H 3.59690 0.94600 -0.31950 C 0.24040 0.54670 0.32630 C -0.51390 -0.04350 1.35830 C -1.87400 -0.25790 1.21350 C -2.50040 0.13910 0.02160 C -1.77900 0.74660 -1.01170 C -0.41330 0.94830 -0.85070 H 0.00180 -0.33750 2.26550 H -2.45890 -0.72830 1.99470 H -2.29070 1.05260 -1.91630 H 0.14650 1.42420 -1.64820 O 2.64450 2.81460 -0.49500 Br 2.09910 -1.73210 -0.34730 H 2.84810 3.06980 0.42050 N -3.92980 -0.07550 -0.14000 O -4.55540 -0.61110 0.78740 O -4.46840 0.28780 -1.19720 Product B for reaction 22 21 Pr-rec22b.gjf.log C 2.56310 0.35520 -0.60770 C 1.64810 1.32400 0.20520 O 2.05360 1.59710 1.40740 H 2.36420 0.35360 -1.68040 H 3.60170 0.61030 -0.39860 C 0.17120 0.85950 0.09960 C -0.51210 0.53020 1.27630 C -1.84450 0.13080 1.24540 C -2.49860 0.05660 0.00870 C -1.84130 0.38430 -1.18490 C -0.50840 0.77510 -1.12570 H 0.03940 0.61540 2.20780 H -2.38070 -0.12900 2.15100 H -2.37590 0.32520 -2.12600 H 0.01060 1.05040 -2.03880 O 1.72050 2.54240 -0.72300 Br 2.34360 -1.55630 -0.05110 H 2.06740 3.19200 -0.08810 N -3.89240 -0.36520 -0.03900 O -4.46750 -0.63660 1.02530 O -4.45280 -0.43840 -1.14320 TS1 for reaction 23 19 TS1-rec23-opt.gjf.log C -0.66130 1.65160 -0.15630 C 0.47450 0.98850 -0.65600 H 0.72040 1.00950 -1.70960 C 1.37210 0.30390 0.27760 O 1.02300 0.16010 1.44730 C -2.13570 0.51770 -0.11790 C -1.83160 -0.66330 0.59410 C -0.87030 -1.52730 0.03000 O -0.30070 -1.22080 -1.04570 C 2.66290 -0.26640 -0.25970 H -2.89570 1.16720 0.30720 H -0.53810 -2.40680 0.59890 H -1.07820 2.42530 -0.79460 H -2.15460 -0.81230 1.61750 H -2.21040 0.39240 -1.19390 H -0.60600 1.91120 0.89610 H 3.25780 -0.67010 0.55860 H 2.42830 -1.06040 -0.97400 H 3.23520 0.50150 -0.78920 TS_AB for reaction 23 19 TS2-rec23-opt.gjf.log C 0.72510 -1.73180 -0.21600 C -0.52640 -1.21080 -0.65110 H -0.84930 -1.30230 -1.68080 C -1.25570 -0.39570 0.25790 O -0.71170 -0.11230 1.35290 C 1.97480 -0.48400 -0.08630 C 1.53650 0.63720 0.67060 C 0.72760 1.62490 0.01090 O 0.32470 1.44050 -1.14200 C -2.57330 0.23220 -0.12560 H 2.79400 -1.04460 0.35750 H 0.40570 2.50250 0.59400 H 1.18400 -2.45410 -0.88720 H 1.75920 0.74420 1.72400 H 2.13080 -0.25120 -1.13690 H 0.70960 -2.06120 0.82060 H -3.25840 0.19000 0.72340 H -2.40480 1.28240 -0.37780 H -3.02690 -0.26220 -0.98710 Product A for reaction 23 19 Pr-rec23a.gjf.log C 0.50700 -1.15460 0.49180 C -0.23170 -0.15110 -0.40390 H -0.08480 -0.42920 -1.45570 C -1.73600 -0.17590 -0.13200 O -2.36010 -1.17090 -0.42950 C 2.00300 -1.14240 0.15200 C 2.47790 0.27670 -0.01930 C 1.62680 1.29570 -0.15280 O 0.26370 1.18250 -0.21570 C -2.36320 1.02940 0.51930 H 2.56880 -1.63460 0.94980 H 1.93320 2.33230 -0.22110 H 0.06160 -2.14090 0.35370 H 3.53880 0.49480 -0.00460 H 2.18990 -1.72540 -0.75860 H 0.35920 -0.85940 1.53610 H -3.42080 0.83910 0.69490 H -1.84920 1.25820 1.45730 H -2.22900 1.90600 -0.12040 Product B for reaction 23 19 Pr-rec23b.gjf.log C -0.53670 1.94910 -0.08160 C -1.68460 0.97290 -0.09790 H -2.69680 1.35480 -0.15140 C -1.51650 -0.35200 -0.01140 O -0.27680 -0.95330 0.03230 C 0.74680 1.24700 0.37580 C 0.83480 -0.12040 -0.30730 C 2.08700 -0.88560 0.07980 O 3.19750 -0.45090 -0.09020 C -2.60120 -1.37820 0.06140 H 1.64350 1.82160 0.13710 H 1.90270 -1.87920 0.53820 H -0.76310 2.78160 0.59280 H 0.85090 0.02060 -1.39840 H 0.72470 1.09020 1.45900 H -0.39180 2.39370 -1.07470 H -2.53180 -2.06890 -0.78440 H -2.49750 -1.97050 0.97570 H -3.58470 -0.90750 0.05710 TS1 for reaction 24 19 TS1-rec24-opt.gjf.log C -1.36020 -0.72270 -0.11580 C -0.10280 -0.78370 -0.06760 C 1.05270 -1.64020 -0.10360 C 2.24780 -1.01960 0.03750 C 2.14060 0.41380 0.20320 C 0.90950 0.91190 0.00610 C 0.12850 1.97540 -0.29780 C -1.23300 2.04140 0.19570 C -2.69620 -1.30650 0.06130 H 2.96410 1.02110 0.56090 H 3.19570 -1.54160 0.06470 H 0.92820 -2.70590 -0.24940 H 0.39540 2.56290 -1.17520 H -1.84430 2.83890 -0.22460 H -1.33830 1.99040 1.28070 H -1.64480 0.98140 -0.13050 H -3.35720 -1.06740 -0.77770 H -2.65280 -2.39690 0.17390 H -3.16720 -0.90030 0.96320 TS_AB for reaction 24 19 TS2-rec24-opt.gjf.log C 1.47220 -0.34020 -0.29550 C 0.16320 -0.47200 0.05670 C -0.60830 -1.67340 0.06510 C -1.96900 -1.33780 0.00630 C -2.11910 0.05340 0.00500 C -0.83610 0.65190 0.02250 C -0.45240 1.96510 -0.08640 C 0.93770 2.33900 0.12450 C 2.52480 -1.33020 0.02290 H -3.05720 0.58950 0.05520 H -2.78260 -2.05110 -0.01450 H -0.19940 -2.67120 -0.00810 H -1.16470 2.69290 -0.46810 H 1.26440 2.25070 1.16360 H 1.21920 3.31350 -0.27530 H 1.53540 1.42550 -0.35230 H 3.20700 -0.86420 0.74770 H 2.16030 -2.26490 0.47830 H 3.14020 -1.55470 -0.85400 Product A for reaction 24 19 Pr-rec24a.gjf.log C -1.21730 -1.08860 -0.29660 C -0.54060 0.08590 0.01270 C -1.09370 1.38180 -0.01780 C -0.05400 2.35710 -0.02060 C 1.16060 1.71700 0.05050 C 0.94230 0.28770 0.03540 C 1.92520 -0.64490 -0.00770 C 1.72920 -2.11780 0.01650 C -2.63680 -1.22500 0.10430 H 2.13130 2.18680 0.13860 H -0.20710 3.42770 -0.04640 H -2.14690 1.60230 -0.12190 H 2.94660 -0.27640 -0.09160 H 1.74580 -2.48790 1.04950 H 2.52310 -2.63650 -0.52710 H 0.73470 -2.36400 -0.38550 H -2.64140 -1.97630 0.90930 H -3.13600 -0.32630 0.50830 H -3.23960 -1.66940 -0.69410 Product B for reaction 24 19 Pr-rec24b.gjf.log C -1.19420 -1.07150 0.14210 C -0.52030 0.08380 -0.02440 C -1.09620 1.42580 -0.18280 C -0.08910 2.33080 -0.09280 C 1.17160 1.62530 0.09490 C 0.95030 0.27700 0.10490 C 1.99840 -0.72800 0.18480 C 1.97590 -1.98380 -0.28600 C -2.67490 -1.25810 0.06940 H 2.14050 2.10020 0.18010 H -0.19180 3.40650 -0.14220 H -2.14780 1.64390 -0.29160 H 2.91880 -0.37930 0.65050 H 2.83670 -2.63220 -0.17450 H 1.12730 -2.38920 -0.82320 H -0.62210 -1.96440 0.37570 H -3.05890 -1.62480 1.02850 H -3.20940 -0.34430 -0.18900 H -2.92240 -2.02420 -0.67440 TS1 for reaction 25 36 TS1-rec25-freq.gjf.out C 2.39350 -0.35890 0.61520 C 2.68210 -0.23930 -0.73660 C 3.35930 -1.40990 -1.18960 C 3.56970 -2.22040 -0.12830 C 3.14500 -1.55070 1.12670 O 0.83180 -2.34760 0.09760 C 0.68790 -1.15720 0.12580 C -0.27790 -0.20390 0.01970 H 2.13150 0.47930 1.23850 H 2.40710 0.60300 -1.34910 H 3.59590 -1.62900 -2.21710 H 4.00310 -3.20680 -0.16340 H 4.02540 -1.19230 1.67050 H 2.58080 -2.19660 1.79270 C -1.68610 -0.63540 -0.00360 C -2.06960 -1.98390 0.02550 C -2.70780 0.32210 -0.06910 C -3.40440 -2.34630 -0.01770 H -1.31430 -2.75030 0.08230 C -4.04110 -0.04820 -0.11130 H -2.45610 1.37090 -0.09270 C -4.40290 -1.38580 -0.08630 H -3.66460 -3.39490 0.00510 H -4.80070 0.71850 -0.16400 H -5.44290 -1.67500 -0.11770 C -0.00080 1.25500 0.02480 C 0.15690 1.95740 -1.16820 C 0.02960 1.97370 1.21950 C 0.37490 3.32770 -1.16860 H 0.09280 1.41790 -2.10290 C 0.25210 3.34240 1.22540 H -0.13030 1.44680 2.15000 C 0.43010 4.02310 0.02970 H 0.49620 3.85210 -2.10540 H 0.27850 3.87840 2.16290 H 0.60010 5.08970 0.03190 TS_AB for reaction 25 36 TS2-rec25-freq.gjf.out C -2.33880 -0.39800 -0.46140 C -2.31070 -0.40500 0.99300 C -2.76620 -1.64800 1.45550 C -3.20140 -2.37380 0.38400 C -3.27630 -1.52750 -0.83440 O -0.84060 -2.24510 -0.68430 C -0.86350 -1.02400 -0.49870 C 0.18170 -0.15590 -0.16030 H -2.44250 0.55110 -0.96640 H -1.95290 0.41000 1.59810 H -2.68790 -2.00240 2.46940 H -3.51770 -3.40440 0.41800 H -4.29250 -1.13920 -0.95000 H -2.99240 -2.05300 -1.73950 C 1.57220 -0.60790 -0.10200 C 1.92370 -1.96890 -0.13080 C 2.61650 0.32350 0.02010 C 3.24280 -2.36430 -0.00600 H 1.14570 -2.70120 -0.26310 C 3.93450 -0.08000 0.13490 H 2.39380 1.37870 0.02420 C 4.25850 -1.42820 0.12850 H 3.48020 -3.41820 -0.02600 H 4.71170 0.66490 0.22550 H 5.28760 -1.74440 0.21520 C -0.05420 1.31080 -0.08830 C 0.06490 2.00120 1.11830 C -0.34700 2.04540 -1.23650 C -0.13000 3.37200 1.18110 H 0.32330 1.45090 2.01260 C -0.54850 3.41660 -1.17720 H -0.40580 1.53220 -2.18620 C -0.44410 4.08480 0.03290 H -0.03500 3.88380 2.12770 H -0.77690 3.96370 -2.08030 H -0.59740 5.15280 0.08020 Product A for reaction 25 36 Pr-rec25a.gjf.out C -2.42270 0.38740 -0.15560 C -3.08380 -0.01700 1.14920 C -3.45870 -1.28890 1.02660 C -3.01370 -1.70900 -0.35320 C -3.25770 -0.43840 -1.15050 O -1.56060 -1.73900 -0.32960 C -1.15750 -0.44890 -0.19210 C 0.12330 -0.06420 -0.09060 H -2.29050 1.44520 -0.33380 H -3.12180 0.60440 2.02940 H -3.87110 -1.93880 1.78060 H -3.35290 -2.66010 -0.74230 H -4.29930 -0.13510 -1.17870 H -2.83480 -0.48180 -2.15210 C 1.27190 -0.99220 -0.06780 C 1.16760 -2.31310 0.37870 C 2.52790 -0.54450 -0.48750 C 2.27330 -3.14640 0.39730 H 0.21410 -2.68620 0.71250 C 3.63080 -1.38200 -0.47470 H 2.64020 0.47320 -0.83040 C 3.51090 -2.68970 -0.03130 H 2.16550 -4.16120 0.75240 H 4.58690 -1.00850 -0.81170 H 4.37030 -3.34370 -0.01700 C 0.41750 1.39150 -0.00470 C 0.97810 1.92690 1.15430 C 0.16800 2.24790 -1.07400 C 1.25690 3.28040 1.24950 H 1.19340 1.27000 1.98490 C 0.44470 3.60490 -0.98180 H -0.23760 1.84030 -1.98940 C 0.98800 4.12590 0.18180 H 1.68430 3.67690 2.15900 H 0.24330 4.25190 -1.82320 H 1.20670 5.18100 0.25530 Product B for reaction 25 36 Pr-rec25b.gjf.out C -0.66890 -2.45630 0.05620 C -0.63820 -1.35970 -1.03700 C -2.09480 -1.19230 -1.34560 C -2.85230 -2.10730 -0.74850 C -2.06320 -3.07580 0.08460 O -0.56230 -1.28330 2.24560 C -0.42750 -1.34730 1.05970 C -0.04210 -0.32560 -0.02030 H 0.15320 -3.16880 0.04100 H -0.03890 -1.54470 -1.92440 H -2.46950 -0.40940 -1.98710 H -3.92590 -2.17010 -0.84890 H -2.07770 -4.07780 -0.34720 H -2.44140 -3.16210 1.10330 C -0.67290 1.04670 0.02460 C -1.28170 1.54130 1.17100 C -0.63850 1.84630 -1.11550 C -1.84920 2.80890 1.17310 H -1.31070 0.93680 2.06420 C -1.20840 3.10740 -1.11460 H -0.15660 1.48030 -2.01150 C -1.81750 3.59470 0.03380 H -2.31900 3.17890 2.07280 H -1.17390 3.71240 -2.00890 H -2.26060 4.57960 0.03800 C 1.47550 -0.21060 -0.07010 C 2.18520 -0.27240 -1.26400 C 2.17760 0.02010 1.11080 C 3.56280 -0.10770 -1.27920 H 1.67040 -0.44160 -2.19780 C 3.55320 0.17980 1.09700 H 1.63970 0.07390 2.04600 C 4.25250 0.11630 -0.09910 H 4.09510 -0.15620 -2.21790 H 4.07920 0.35410 2.02410 H 5.32510 0.24070 -0.11070 TS1 for reaction 26 16 TS1-rec26-freq.gjf.out C -1.33550 0.76350 -0.68380 C -1.48710 0.97850 0.66170 C -2.54060 0.13950 1.16740 C -3.06110 -0.56300 0.14340 C -2.41720 -0.15940 -1.13470 O -0.43450 -1.72940 0.00470 C 0.13880 -0.69750 -0.04550 C 1.31080 -0.05260 0.00810 Cl 1.58740 1.63810 -0.06910 Cl 2.72520 -1.03760 0.09420 H -0.74120 1.36500 -1.35040 H -0.90700 1.67050 1.25030 H -2.81840 0.06050 2.20490 H -3.83400 -1.31070 0.21380 H -3.12080 0.39560 -1.76320 H -2.06460 -1.00720 -1.71920 TS_AB for reaction 26 16 TS2-rec26-freq.gjf.out C -1.12980 0.80750 -0.58450 C -1.27140 0.95250 0.86390 C -2.21960 0.04210 1.31920 C -2.75730 -0.59440 0.22450 C -2.41490 0.13350 -1.02270 O -0.60950 -1.52490 -0.47220 C -0.11390 -0.39330 -0.41060 C 1.16320 -0.05300 -0.01670 Cl 1.77900 1.55490 -0.09980 Cl 2.34130 -1.26840 0.20120 H -0.75230 1.64630 -1.15380 H -0.65430 1.59370 1.47140 H -2.39270 -0.21950 2.34900 H -3.42650 -1.43900 0.26300 H -3.17680 0.89020 -1.22810 H -2.30520 -0.51140 -1.88640 Product A for reaction 26 16 Pr-rec26a.gjf.out C 1.12280 1.02460 0.29610 C 1.90400 0.96700 -1.00350 C 2.56220 -0.19060 -1.01690 C 2.18960 -0.88850 0.26780 C 2.09440 0.28160 1.23330 O 0.78270 -1.25570 0.15190 C 0.10890 -0.08690 0.14740 C -1.21150 -0.01550 0.02200 Cl -2.04300 1.49180 0.03150 Cl -2.19200 -1.40970 -0.14890 H 0.72520 1.98220 0.60340 H 1.82430 1.69480 -1.79450 H 3.14020 -0.61790 -1.81910 H 2.73250 -1.77920 0.55360 H 3.03030 0.81380 1.36840 H 1.65870 0.00540 2.19100 Product B for reaction 26 16 Pr-rec26b.gjf.out C -1.13710 -1.04610 -0.33430 C -0.47520 0.16810 -1.04360 C -1.44040 1.27260 -0.74260 C -2.55620 0.82820 -0.17340 C -2.56760 -0.65760 0.03170 O -0.05550 -1.20860 1.91820 C -0.12250 -0.86660 0.78540 C 0.73550 0.07390 -0.08490 Cl 2.05230 -0.87310 -0.81080 Cl 1.34710 1.53640 0.65710 H -1.03050 -2.00750 -0.83010 H -0.20530 0.08720 -2.09300 H -1.23300 2.30300 -0.98450 H -3.38810 1.45700 0.10680 H -3.29930 -1.14270 -0.61540 H -2.80850 -0.94030 1.05610 TS1 for reaction 27 32 TS1-rec27-freq.gjf.out C -1.73860 0.89810 0.18240 C -1.02780 0.83990 -1.14120 C -1.02240 1.05000 1.43180 C 0.08470 1.70100 -1.46960 C 0.25820 1.54420 1.66480 C 1.08000 2.16390 -0.64140 C 1.20880 2.01010 0.75780 O -2.95030 0.64040 0.17700 H 0.18560 1.94290 -2.52680 H 1.88380 2.71800 -1.12510 H 2.13610 2.38160 1.18990 H 0.55940 1.57350 2.71140 C -0.43860 -1.66220 0.99950 H -1.65340 0.85250 2.29400 C -0.52430 -0.99220 -1.23750 H -1.78210 0.82060 -1.92640 C 0.41070 -1.20050 -0.07820 C -1.72270 -1.70300 -0.88470 H -0.15060 -1.03200 -2.25630 C -1.67580 -2.03650 0.47210 H -0.12380 -1.81480 2.02250 H -2.57910 -1.83080 -1.53440 H -2.49450 -2.46310 1.03920 C 1.75890 -1.02530 -0.06180 C 2.59840 -1.30170 1.15820 C 2.54840 -0.67950 -1.29640 H 1.93140 -0.27190 -2.09820 H 3.05750 -1.57730 -1.67770 H 3.32960 0.05390 -1.06620 H 2.00810 -1.49330 2.05580 H 3.25860 -0.45010 1.36180 H 3.24870 -2.17160 0.98700 TS_AB for reaction 27 32 TS2-rec27-freq.gjf.out C 1.67990 -0.95750 0.39320 C 1.06730 -0.87670 -1.01110 C 0.86100 -1.01270 1.59250 C -0.01820 -1.83950 -1.33910 C -0.49290 -1.25380 1.71130 C -1.12680 -2.08050 -0.59960 C -1.42720 -1.55680 0.70560 O 2.90480 -0.83320 0.47070 H 0.06060 -2.32700 -2.30910 H -1.89830 -2.70860 -1.04450 H -2.44970 -1.70930 1.04500 H -0.90460 -1.14820 2.71470 C 0.44480 1.84900 0.75330 H 1.44160 -0.86240 2.49890 C 0.64460 0.69790 -1.26980 H 1.90660 -1.03960 -1.69130 C -0.33030 1.15090 -0.18800 C 1.85990 1.51080 -1.00350 H 0.27230 0.74280 -2.29550 C 1.73870 2.11820 0.21500 H 0.08510 2.23010 1.70090 H 2.75080 1.47910 -1.61820 H 2.50720 2.69400 0.71770 C -1.69040 0.87380 -0.10860 C -2.50000 1.38460 1.06040 C -2.49390 0.54400 -1.34090 H -1.91280 0.01430 -2.09690 H -2.85960 1.48020 -1.79100 H -3.37350 -0.06070 -1.09680 H -1.94940 1.33000 2.00260 H -3.42260 0.80650 1.17350 H -2.79160 2.43330 0.89920 Product A for reaction 27 32 Pr-rec27a.gjf.out C 1.77270 -0.97850 0.48370 C 1.31070 -0.69980 -0.95700 C 0.81130 -1.34220 1.55320 C 0.33690 -1.71950 -1.50130 C -0.52490 -1.46400 1.47420 C -0.86640 -1.94500 -0.97490 C -1.39830 -1.24070 0.26090 O 2.95970 -0.87270 0.75860 H 0.64760 -2.26830 -2.38790 H -1.52780 -2.67060 -1.44360 H -2.38130 -1.67210 0.48190 H -1.05280 -1.71260 2.39380 C -0.00030 2.17890 0.62160 H 1.30540 -1.50860 2.50790 C 0.73690 0.75550 -1.06540 H 2.22960 -0.72380 -1.54940 C -0.38410 1.08910 -0.08370 C 1.77230 1.81450 -0.78730 H 0.36920 0.86280 -2.09700 C 1.32540 2.62810 0.18720 H -0.57200 2.66650 1.40290 H 2.72620 1.85950 -1.29920 H 1.84610 3.48460 0.60240 C -1.67760 0.31530 0.03710 C -2.50510 0.82430 1.23350 C -2.52330 0.48500 -1.24600 H -1.98070 0.15310 -2.13500 H -2.79200 1.53820 -1.38180 H -3.45020 -0.09860 -1.17660 H -1.94910 0.74230 2.17290 H -3.43250 0.24790 1.33020 H -2.78120 1.87490 1.09430 Product B for reaction 27 32 Pr-rec27b.gjf.out C 1.90130 0.27540 0.00000 C 1.10500 0.14320 1.30050 C 1.10500 0.14320 -1.30050 C 0.35770 1.41440 1.60980 C 0.35770 1.41440 -1.60980 C -0.16110 2.29810 0.73390 C -0.16110 2.29810 -0.73390 O 3.09800 0.48000 0.00000 H 0.20430 1.61130 2.66950 H -0.67990 3.15140 1.16860 H -0.67990 3.15140 -1.16860 H 0.20430 1.61130 -2.66950 C 0.13470 -1.11540 -1.18130 H 1.83740 -0.04670 -2.09220 C 0.13470 -1.11540 1.18130 H 1.83740 -0.04670 2.09220 C -0.78560 -0.86600 0.00000 C 0.94780 -2.29380 0.67030 H -0.36100 -1.28310 2.14000 C 0.94780 -2.29380 -0.67030 H -0.36100 -1.28310 -2.14000 H 1.51800 -2.95660 1.31350 H 1.51800 -2.95660 -1.31350 C -2.06820 -0.48450 0.00000 C -2.85450 -0.23150 -1.26360 C -2.85450 -0.23150 1.26360 H -2.29070 -0.44310 2.17450 H -3.77080 -0.83750 1.28060 H -3.16960 0.82000 1.30770 H -2.29060 -0.44310 -2.17450 H -3.16960 0.81990 -1.30770 H -3.77080 -0.83750 -1.28060 TS1 for reaction 28 35 TS1-rec28-freq.gjf.out C -1.65640 0.46810 -0.58090 C -0.61190 0.23590 -1.63810 C -1.36240 1.05980 0.71990 C 0.40620 1.21010 -1.96210 C -0.23860 1.82370 1.04980 C 1.07330 2.04710 -1.10310 C 0.84480 2.23880 0.27840 O -2.77310 -0.02210 -0.80620 H 0.73550 1.21110 -3.00030 H 1.88820 2.63040 -1.53010 H 1.56820 2.87010 0.79120 H -0.21250 2.16590 2.08430 C -0.24390 -1.49780 1.17510 C 0.16190 -1.40620 -1.12260 H -1.13050 -0.12130 -2.52670 C 0.78030 -1.13410 0.22200 C -0.96510 -2.25870 -0.85140 H 0.79310 -1.60420 -1.98400 C -1.22760 -2.24330 0.52090 H -0.19500 -1.32970 2.24230 H -1.59180 -2.71390 -1.60770 H -2.09080 -2.69330 0.99700 C 2.03530 -0.67610 0.47780 C 2.55240 -0.47360 1.87840 C 3.06540 -0.47880 -0.60240 H 2.63180 -0.42340 -1.60180 H 3.78600 -1.31030 -0.58710 H 3.63820 0.43980 -0.43200 H 1.77350 -0.53870 2.63990 H 3.03100 0.50900 1.96610 H 3.32250 -1.22220 2.11520 C -2.50280 0.98450 1.70910 H -3.28660 1.70850 1.44920 H -2.97540 -0.00010 1.68280 H -2.16410 1.20350 2.72720 TS_AB for reaction 28 35 TS2-rec28-freq.gjf.out C 1.65640 -0.53080 -0.52110 C 0.66820 -0.07450 -1.59990 C 1.24830 -1.20300 0.71470 C -0.32920 -1.06590 -2.07970 C 0.00680 -1.76360 0.96680 C -1.14360 -1.81260 -1.29780 C -1.12000 -1.88630 0.13650 O 2.82920 -0.17700 -0.67720 H -0.46290 -1.12110 -3.15850 H -1.92490 -2.39120 -1.78980 H -1.97590 -2.38180 0.59020 H -0.13600 -2.13360 1.98210 C 0.21350 1.56900 1.22010 C -0.01010 1.34740 -1.09320 H 1.30200 0.22520 -2.43740 C -0.69990 1.12670 0.24810 C 1.11720 2.25540 -0.76010 H -0.65030 1.67910 -1.91320 C 1.26380 2.30870 0.59850 H 0.08760 1.46680 2.29070 H 1.80000 2.66210 -1.49550 H 2.06310 2.81010 1.13230 C -1.93890 0.53840 0.47030 C -2.45600 0.37230 1.88010 C -2.99820 0.51280 -0.60190 H -2.58150 0.45810 -1.60850 H -3.59950 1.43300 -0.53530 H -3.68450 -0.32980 -0.46780 H -1.66620 0.09380 2.58190 H -3.23120 -0.39980 1.91930 H -2.91150 1.30800 2.23790 C 2.35280 -1.33540 1.73760 H 3.11620 -2.04510 1.39400 H 2.86950 -0.38200 1.88170 H 1.96610 -1.68780 2.69950 Product A for reaction 28 35 Pr-rec28a.gjf.out C -1.85100 -0.22820 0.35600 C -0.92670 0.26850 1.48070 C -1.41750 -1.23030 -0.66690 C -0.17930 -0.82400 2.20820 C -0.19730 -1.79930 -0.74190 C 0.69850 -1.62870 1.61190 C 1.01670 -1.57190 0.12960 O -2.97890 0.24200 0.28730 H -0.36400 -0.91840 3.27620 H 1.23280 -2.37220 2.19950 H 1.71700 -2.38870 -0.08000 H -0.03740 -2.49060 -1.56880 C 0.63570 1.83730 -1.27130 C 0.04600 1.36870 0.93050 H -1.60330 0.76800 2.17950 C 0.87980 0.95120 -0.27750 C -0.67710 2.59990 0.44820 H 0.71020 1.63520 1.76640 C -0.31980 2.85500 -0.82410 H 1.06900 1.81640 -2.26470 H -1.38580 3.14800 1.05750 H -0.67080 3.67590 -1.44080 C 1.79690 -0.24960 -0.30720 C 2.35110 -0.47380 -1.72760 C 2.99020 -0.03660 0.65210 H 2.65800 0.14490 1.67760 H 3.58510 0.82390 0.32720 H 3.64140 -0.92010 0.65810 H 1.54660 -0.61970 -2.45550 H 3.00040 -1.35660 -1.75000 H 2.94860 0.38550 -2.05030 C -2.49250 -1.56340 -1.67460 H -3.38630 -1.95540 -1.17680 H -2.81160 -0.66090 -2.20720 H -2.14060 -2.30040 -2.40290 Product B for reaction 28 35 Pr-rec28b.gjf.out C -1.65460 0.37720 -0.55670 C -0.56550 0.32130 -1.63340 C -1.23150 0.08090 0.89500 C 0.25280 1.58520 -1.64570 C -0.50630 1.28120 1.46390 C 0.56380 2.36590 -0.59270 C 0.21960 2.22030 0.82540 O -2.80240 0.65080 -0.84540 H 0.65050 1.86920 -2.61850 H 1.18230 3.23660 -0.80590 H 0.64810 2.99660 1.45800 H -0.58650 1.37290 2.54680 C -0.26360 -1.19570 0.86480 C 0.32650 -0.97550 -1.41110 H -1.09440 0.22840 -2.58800 C 0.92520 -0.87210 -0.02040 C -0.59950 -2.16800 -1.23800 H 1.04300 -1.06970 -2.23020 C -0.93130 -2.29650 0.05450 H -0.02280 -1.47340 1.89380 H -0.99260 -2.75140 -2.06480 H -1.63730 -3.00930 0.46730 C 2.17390 -0.54740 0.33410 C 2.62230 -0.44250 1.77170 C 3.25580 -0.21260 -0.66410 H 2.93240 -0.30980 -1.70250 H 4.13410 -0.85650 -0.51790 H 3.59490 0.82240 -0.52020 H 1.84680 -0.72050 2.48850 H 2.92500 0.58900 1.99770 H 3.49990 -1.07780 1.95440 C -2.47680 -0.21770 1.74320 H -3.15240 0.64100 1.75010 H -3.03020 -1.06870 1.33610 H -2.18470 -0.44880 2.77440 TS1 for reaction 29 35 TS1-rec29-freq.gjf.out C -1.41450 -1.48560 -0.14830 C -1.00140 -1.00480 1.20900 C -0.50690 -1.44410 -1.27560 C 0.30500 -1.26680 1.75980 C 0.88120 -1.35100 -1.31010 C 1.51550 -1.33030 1.11440 C 1.81380 -1.25960 -0.27200 O -2.61030 -1.76890 -0.30750 H 0.34080 -1.34250 2.84590 H 2.38590 -1.43580 1.76310 H 1.30730 -1.34790 -2.31300 C -1.18780 1.28590 -1.23060 H -1.01740 -1.62620 -2.21740 C -1.31480 0.89200 1.06800 H -1.80460 -1.22180 1.91110 C -0.38840 1.34570 -0.02560 C -2.63260 0.97770 0.50840 H -1.13630 1.18060 2.09910 C -2.53080 1.14940 -0.87630 H -0.82000 1.44910 -2.23410 H -3.54980 0.79740 1.05430 H -3.36140 1.12190 -1.57140 C 0.90530 1.74790 0.09820 C 1.72500 2.21210 -1.07670 C 1.59150 1.89780 1.42950 H 1.06380 1.39820 2.24270 H 1.68670 2.96390 1.68440 H 2.60990 1.49210 1.38930 H 1.24280 2.03230 -2.03890 H 2.69760 1.70430 -1.08530 H 1.93520 3.28850 -0.99720 C 3.28440 -1.17480 -0.62780 H 3.74710 -0.27420 -0.19970 H 3.84380 -2.03190 -0.22930 H 3.44390 -1.14640 -1.70980 TS_AB for reaction 29 35 TS2-rec29-freq.gjf.out C -1.50860 -1.38530 -0.38080 C -1.14330 -0.98000 1.05260 C -0.54290 -1.32180 -1.46840 C 0.12280 -1.54620 1.59930 C 0.81890 -1.14550 -1.42280 C 1.33950 -1.51290 1.01500 C 1.68530 -1.02220 -0.30560 O -2.69070 -1.65130 -0.60450 H 0.05780 -1.96310 2.60260 H 2.18260 -1.86800 1.60900 H 1.30630 -1.04830 -2.39320 C -1.09160 1.66920 -0.95600 H -1.00980 -1.45060 -2.44140 C -1.21520 0.64790 1.14000 H -1.98040 -1.32650 1.66360 C -0.28020 1.26730 0.10520 C -2.57070 1.05410 0.67090 H -0.99830 0.90790 2.17920 C -2.47230 1.59010 -0.57780 H -0.73860 2.07770 -1.89500 H -3.48500 0.80970 1.19700 H -3.30010 1.89700 -1.20700 C 1.11770 1.35640 0.17770 C 1.86870 2.01150 -0.95840 C 1.80310 1.44590 1.51830 H 1.30700 0.85440 2.28880 H 1.80680 2.49610 1.84870 H 2.84990 1.12890 1.46060 H 1.50850 1.68090 -1.93620 H 2.93910 1.79370 -0.89730 H 1.75830 3.10500 -0.91060 C 3.17200 -0.96340 -0.59660 H 3.71460 -0.38880 0.16340 H 3.60830 -1.97280 -0.59930 H 3.37960 -0.51250 -1.57160 Product A for reaction 29 35 Pr-rec29a.gjf.out C -1.61630 -1.43830 -0.45480 C -1.32390 -0.95040 0.97060 C -0.55080 -1.46570 -1.48450 C -0.10970 -1.60380 1.58400 C 0.75140 -1.15650 -1.36660 C 1.12760 -1.47810 1.10680 C 1.53430 -0.70430 -0.14480 O -2.75050 -1.78280 -0.75500 H -0.27270 -2.18750 2.48770 H 1.94350 -1.95390 1.64850 H 1.34220 -1.21730 -2.28060 C -0.81880 2.10050 -0.73720 H -0.93120 -1.77210 -2.45650 C -1.20850 0.61040 1.00450 H -2.21360 -1.21960 1.54670 C -0.17270 1.21660 0.05960 C -2.49260 1.29080 0.60430 H -0.95790 0.87540 2.04270 C -2.24510 2.14630 -0.40410 H -0.37150 2.70030 -1.52110 H -3.44870 1.06910 1.06370 H -2.96900 2.77920 -0.90680 C 1.30870 0.88700 0.06720 C 2.02000 1.67100 -1.05430 C 1.91710 1.33630 1.41840 H 1.44590 0.83140 2.26490 H 1.77450 2.41520 1.54220 H 2.99340 1.13530 1.45870 H 1.67060 1.36960 -2.04750 H 3.10320 1.53180 -1.01070 H 1.82980 2.74290 -0.94010 C 3.02380 -1.03460 -0.40810 H 3.66620 -0.67090 0.39970 H 3.15090 -2.12140 -0.46920 H 3.38270 -0.60880 -1.34840 Product B for reaction 29 35 Pr-rec29b.gjf.out C -1.41040 -1.38460 0.05590 C -1.15580 -0.54330 1.30710 C -0.69760 -0.92920 -1.21720 C 0.18870 -0.87310 1.89940 C 0.75360 -1.33340 -1.22280 C 1.31050 -1.24780 1.25490 C 1.60100 -1.45670 -0.17880 O -2.13020 -2.36230 0.07590 H 0.25280 -0.76500 2.98090 H 2.17750 -1.41990 1.89270 H 1.16370 -1.50310 -2.21720 C -0.87810 0.64770 -1.36870 H -1.20940 -1.42550 -2.04850 C -1.28970 0.99940 0.92940 H -1.94150 -0.80430 2.02380 C -0.25520 1.28920 -0.14270 C -2.57950 1.18410 0.14620 H -1.21400 1.60280 1.83670 C -2.34550 0.98390 -1.15850 H -0.46850 0.96730 -2.32950 H -3.54770 1.34720 0.60900 H -3.08950 0.95540 -1.94840 C 0.92900 1.90140 -0.02460 C 1.89120 2.06610 -1.17610 C 1.44630 2.45440 1.28140 H 0.73500 2.35840 2.10430 H 1.70850 3.51650 1.17880 H 2.36460 1.92870 1.57670 H 1.50010 1.69120 -2.12400 H 2.82420 1.52400 -0.96780 H 2.16300 3.12200 -1.31120 C 3.04700 -1.82880 -0.44430 H 3.72390 -1.03960 -0.08880 H 3.32380 -2.74710 0.09060 H 3.24200 -1.98560 -1.50910 TS1 for reaction 30 19 TS1-rec30-freq.gjf.out C -0.47710 1.51480 -0.71910 C -1.64350 1.41450 -0.00040 C -2.35740 0.20800 0.17740 C -1.89130 -1.02490 -0.29500 C -0.20340 -1.39620 0.76880 C 0.86090 -0.70610 0.18510 O 1.38780 -1.17760 -0.97080 C 1.53010 0.46110 0.74160 O 2.56690 0.89580 0.22190 H -1.97080 2.27910 0.57450 H 0.10220 2.43190 -0.71500 H -3.17950 0.20840 0.88980 H -2.49440 -1.90480 -0.08440 H -1.36270 -1.07880 -1.24410 H -0.49240 -1.08530 1.76650 H -0.24520 -2.46600 0.58630 H -0.18270 0.77260 -1.45080 H 1.11830 0.87310 1.67750 H 2.15960 -0.60390 -1.16030 TS_AB for reaction 30 19 TS2-rec30-freq.gjf.out C -0.02910 1.34360 -0.55240 C -1.39620 1.48510 -0.05530 C -2.24980 0.44340 0.04980 C -1.82490 -0.95720 -0.26100 C -0.58020 -1.37950 0.61170 C 0.68230 -0.71960 0.20190 O 1.42270 -1.28430 -0.71130 C 1.28970 0.52640 0.64810 O 2.47260 0.71340 0.17720 H -1.70710 2.46370 0.30630 H 0.56190 2.25600 -0.57350 H -3.24050 0.59860 0.47000 H -2.63340 -1.66470 -0.05870 H -1.54230 -1.08120 -1.31420 H -0.79490 -1.15070 1.65800 H -0.42680 -2.45810 0.51160 H 0.08670 0.79420 -1.48760 H 0.95210 0.97250 1.59040 H 2.23090 -0.61660 -0.68580 Product A for reaction 30 19 Pr-rec30a.gjf.out C 0.21210 1.36540 -0.21230 C 1.70420 1.25040 -0.02060 C 2.35450 0.08490 0.06690 C 1.66120 -1.24980 -0.02440 C 0.26940 -1.12790 -0.65990 C -0.52230 0.01990 0.00820 O -0.64450 -0.24460 1.39650 C -1.89890 0.10380 -0.62560 O -2.92500 -0.02850 0.01270 H 2.25440 2.18640 0.05370 H 0.00240 1.75240 -1.22150 H 3.43020 0.08180 0.23130 H 2.26950 -1.95380 -0.60550 H 1.56260 -1.67790 0.98210 H 0.36900 -0.91700 -1.73270 H -0.28740 -2.06450 -0.54830 H -0.20770 2.09110 0.49430 H -1.92200 0.28950 -1.71870 H -1.59540 -0.28300 1.59740 Product B for reaction 30 19 Pr-rec30b.gjf.out C -0.01210 -1.49630 -0.42030 C 1.42950 -1.48010 0.02400 C 2.20880 -0.39060 0.06090 C 1.76380 0.99900 -0.33220 C 0.55400 1.53840 0.48210 C -0.75610 0.87790 0.11330 O -1.64540 1.49680 -0.45570 C -0.97420 -0.60600 0.41950 O -2.30950 -0.96870 0.14800 H 1.85310 -2.42950 0.34530 H -0.41940 -2.50830 -0.35420 H 3.23550 -0.49770 0.40570 H 2.59220 1.70030 -0.19530 H 1.50730 1.03220 -1.40050 H 0.74940 1.38290 1.54990 H 0.42940 2.60930 0.29940 H -0.10470 -1.19180 -1.47230 H -0.76230 -0.77520 1.48540 H -2.72310 -0.20010 -0.28480 TS1 for reaction 31 20 TS1-rec31-freq.gjf.out C 0.56540 1.52480 0.76600 C 1.72930 1.37260 0.05470 C 2.37370 0.13200 -0.16380 C 1.82630 -1.08930 0.25170 C 0.14630 -1.35990 -0.82960 C -0.91790 -0.69500 -0.19730 C -1.49220 0.54520 -0.72530 O -2.52140 1.04670 -0.26310 H 2.12490 2.23810 -0.47490 H 0.05250 2.48030 0.79380 H 3.20880 0.11170 -0.86060 H 2.39370 -1.99010 0.02740 H 1.28980 -1.14000 1.19880 H 0.43530 -0.98350 -1.80500 H 0.17780 -2.44470 -0.74970 H 0.19460 0.76660 1.44410 H -0.99460 0.95190 -1.62320 H -2.33940 -0.69460 1.23380 N -1.47520 -1.15780 0.97240 H -1.43090 -2.14580 1.17410 TS_AB for reaction 31 20 TS2-rec31-freq.gjf.out C 0.05190 -1.36360 -0.58990 C 1.43140 -1.47380 -0.11720 C 2.25780 -0.41460 0.02720 C 1.79590 0.98830 -0.21920 C 0.54930 1.35410 0.67510 C -0.72580 0.73090 0.21600 C -1.25410 -0.58780 0.61050 O -2.43170 -0.89810 0.23250 H 1.78020 -2.45450 0.20340 H -0.50010 -2.29960 -0.63090 H 3.25630 -0.55870 0.43240 H 2.59320 1.70250 0.00620 H 1.51060 1.14830 -1.26880 H 0.75820 1.04390 1.70110 H 0.42300 2.44300 0.67680 H -0.08630 -0.80000 -1.51440 H -0.83050 -0.96900 1.55700 H -2.36230 0.84570 -0.87780 N -1.49710 1.35250 -0.66240 H -1.24770 2.21410 -1.12290 Product A for reaction 31 20 Pr-rec31a.gjf.out C 0.12270 1.31680 -0.32490 C 1.61160 1.30870 -0.07120 C 2.33220 0.18790 0.06560 C 1.73750 -1.19430 -0.03200 C 0.32340 -1.17590 -0.62980 C -0.52930 -0.05920 0.02050 C -1.90840 -0.04620 -0.61570 O -2.95060 0.05370 -0.00210 H 2.10010 2.27830 0.00450 H -0.06590 1.58180 -1.37700 H 3.39930 0.25980 0.26810 H 2.38870 -1.83760 -0.63710 H 1.70790 -1.65260 0.96680 H 0.38630 -0.99590 -1.71120 H -0.16620 -2.14250 -0.47370 H -0.36480 2.09290 0.27850 H -1.90660 -0.10210 -1.72630 H -1.52750 0.08930 1.80450 N -0.65770 -0.30400 1.45400 H 0.11930 0.10010 1.96710 Product B for reaction 31 20 Pr-rec31b.gjf.out C 0.03740 -1.50390 -0.42480 C 1.48380 -1.44470 0.00070 C 2.23070 -0.33320 0.04680 C 1.74150 1.04990 -0.31660 C 0.51230 1.53100 0.50090 C -0.78330 0.84770 0.12200 C -0.94410 -0.64060 0.41660 O -2.26470 -1.06710 0.15700 H 1.94490 -2.38500 0.29720 H -0.33510 -2.52880 -0.35150 H 3.26580 -0.41600 0.37320 H 2.54900 1.77250 -0.16240 H 1.48760 1.09450 -1.38560 H 0.71080 1.36170 1.56640 H 0.38610 2.61060 0.35680 H -0.07560 -1.20510 -1.47660 H -0.71830 -0.80420 1.48150 H -2.71870 -0.30550 -0.25220 N -1.77630 1.41400 -0.44950 H -1.61480 2.40660 -0.62940 TS1 for reaction 32 19 TS1-rec32-freq.gjf.out C -0.64980 1.58820 -0.70360 C -1.80970 1.60110 0.02020 C -2.65820 0.47420 0.18740 C -2.36450 -0.79400 -0.31310 C -0.73960 -1.43570 0.79740 C 0.41570 -0.93010 0.18910 O 0.79220 -1.49450 -0.98000 C 1.22260 0.11990 0.73340 H -2.04300 2.48830 0.60590 H 0.03170 2.43110 -0.68340 H -3.47340 0.56560 0.90220 H -3.07780 -1.59150 -0.12270 H -1.81340 -0.90590 -1.24360 H -0.98010 -1.06820 1.78770 H -0.97430 -2.47890 0.61050 H -0.41120 0.80190 -1.40910 H 0.86070 0.56480 1.65940 H 1.65340 -1.07720 -1.22000 S 2.71190 0.53030 0.09300 TS_AB for reaction 32 19 TS2-rec32-freq.gjf.out C -0.23760 1.28210 -0.61760 C -1.55410 1.61360 -0.09350 C -2.53480 0.69650 0.06800 C -2.29630 -0.75930 -0.17370 C -1.08130 -1.26770 0.69100 C 0.23770 -0.82100 0.16680 O 0.72970 -1.54380 -0.81330 C 1.03930 0.26150 0.65070 H -1.71940 2.63550 0.24260 H 0.48960 2.08690 -0.63540 H -3.48500 0.99850 0.50120 H -3.17800 -1.34910 0.08960 H -2.06340 -0.97470 -1.22450 H -1.20920 -0.92800 1.72050 H -1.07490 -2.36160 0.68020 H -0.19690 0.68800 -1.52930 H 0.70560 0.73260 1.57350 H 1.66910 -1.17240 -0.94460 S 2.67410 0.37250 0.11760 Product A for reaction 32 19 Pr-rec32a.gjf.out C 0.60050 1.36680 -0.23670 C 2.08570 1.24900 -0.00040 C 2.73470 0.08420 0.10120 C 2.04490 -1.25030 -0.01010 C 0.66640 -1.13020 -0.67340 C -0.14510 0.01890 -0.01810 O -0.23910 -0.24040 1.37150 C -1.48840 0.10810 -0.69280 H 2.63270 2.18550 0.09140 H 0.42060 1.74390 -1.25400 H 3.80550 0.08150 0.29490 H 2.66490 -1.95060 -0.58370 H 1.92760 -1.68310 0.99220 H 0.78520 -0.91810 -1.74340 H 0.10610 -2.06510 -0.57160 H 0.15960 2.09730 0.45130 H -1.43380 0.27110 -1.77280 H -1.18390 -0.24880 1.61080 S -2.93520 -0.01680 0.04330 Product B for reaction 32 19 Pr-rec32b.gjf.out C 0.05840 -1.39960 0.48410 C -1.37030 -1.71370 0.09760 C -2.38430 -0.84810 -0.05060 C -2.33280 0.65030 0.13990 C -1.19950 1.37780 -0.63510 C 0.15820 1.05490 -0.04360 O 0.68440 1.80540 0.76010 C 0.75830 -0.31220 -0.39100 H -1.58520 -2.76690 -0.07470 H 0.65780 -2.30970 0.40790 H -3.35370 -1.25760 -0.32950 H -3.28500 1.08460 -0.18010 H -2.22790 0.89520 1.20640 H -1.24080 1.09040 -1.69130 H -1.34010 2.45880 -0.54920 H 0.12080 -1.07860 1.53340 H 0.55990 -0.53750 -1.44300 H 2.62350 0.52440 0.82540 S 2.59180 -0.33770 -0.21210 TS1 for reaction 33 50 TS1-rec33-freq.gjf.out C -0.78950 -0.27120 0.85070 C -0.35430 -2.13990 -1.35110 C -0.85400 -1.14090 -2.14310 C -2.10500 -0.51930 -1.93930 C -2.93500 -0.75220 -0.82990 C -2.10100 0.24560 0.62690 C -4.38050 -0.26580 -0.84260 C -4.52560 1.25440 -0.98520 C -2.37560 1.72690 0.35510 C -3.88130 1.99960 0.18730 C -1.82020 2.56600 1.52120 C -0.71490 -1.47990 1.66310 C 0.40990 0.35040 0.28290 C 1.72230 -1.23930 1.59660 O -1.68000 -2.16450 2.02240 O 0.33200 1.28650 -0.53190 N 0.57710 -1.86110 2.03350 C 1.71630 -0.19450 0.72560 C 2.98830 0.35680 0.20710 C 3.16580 1.73890 0.01520 C 4.06230 -0.49780 -0.09920 C 4.38220 2.24170 -0.44230 C 5.28120 0.00740 -0.55080 C 5.44710 1.38220 -0.72320 C 1.00950 -2.72700 -1.50990 H -2.80810 -1.70890 -0.32450 H -2.80180 -0.17840 1.35050 H -4.85920 -0.58160 0.09320 H -4.91800 -0.77830 -1.65180 H -4.07310 1.59160 -1.92810 H -5.59090 1.50900 -1.04960 H -1.84680 2.02230 -0.55260 H -4.02710 3.07980 0.05800 H -4.40250 1.72660 1.11840 H -0.73430 2.46960 1.58740 H -2.25820 2.25380 2.47780 H -0.21370 -0.73290 -2.92240 H -2.37400 0.28000 -2.62610 H 2.64620 -1.65110 1.98970 H 2.34090 2.41020 0.21850 H 3.93190 -1.57310 -0.00440 H 4.49920 3.31380 -0.57920 H 6.09520 -0.67530 -0.78160 H 6.39290 1.77950 -1.08240 H 0.62830 -2.66610 2.64400 H 1.65150 -2.11290 -2.14840 H 1.49740 -2.83640 -0.53460 H 0.94320 -3.73630 -1.94300 H -1.00270 -2.63060 -0.63100 H -2.06050 3.62550 1.37140 TS_AB for reaction 33 50 TS2-rec33-freq.gjf.out C -0.85400 0.83190 -0.36350 C -0.46110 1.17730 2.25560 C -0.56280 -0.19070 2.46730 C -1.55560 -0.94550 1.85720 C -2.65800 -0.30370 1.11400 C -2.21700 0.22380 -0.35790 C -3.95450 -1.13770 1.06250 C -3.94190 -2.22460 -0.01230 C -2.38070 -0.85980 -1.46930 C -3.73100 -1.58400 -1.38510 C -2.19800 -0.21650 -2.85130 C -0.73000 2.25530 -0.60920 C 0.28880 -0.03680 -0.27180 C 1.69970 1.88430 -0.72270 O -1.65330 3.07460 -0.64310 O 0.11450 -1.24950 0.03060 N 0.59080 2.69000 -0.79650 C 1.62900 0.55190 -0.44760 C 2.86160 -0.26280 -0.35370 C 2.99630 -1.27140 0.61770 C 3.94800 -0.02290 -1.21350 C 4.18390 -1.99120 0.73600 C 5.13760 -0.73940 -1.08960 C 5.26250 -1.72680 -0.11100 C 0.74450 1.97630 2.62400 H -2.89900 0.62980 1.63350 H -2.93320 1.02640 -0.56750 H -4.78650 -0.45200 0.85190 H -4.14930 -1.56310 2.05510 H -3.13550 -2.94580 0.18510 H -4.88380 -2.78640 0.01780 H -1.59820 -1.60830 -1.32580 H -3.77440 -2.34500 -2.17530 H -4.55040 -0.87610 -1.58700 H -1.19730 0.21290 -2.96460 H -2.92730 0.58810 -3.01260 H 0.27630 -0.70900 2.92550 H -1.54010 -2.02620 1.95820 H 2.64830 2.39210 -0.86120 H 2.15680 -1.49440 1.26400 H 3.84930 0.71700 -2.00390 H 4.26690 -2.76440 1.49570 H 5.96140 -0.53590 -1.76910 H 6.18590 -2.29220 -0.01710 H 0.68830 3.68020 -0.98180 H 1.62560 1.34780 2.78170 H 0.97170 2.70830 1.84130 H 0.55060 2.55070 3.54250 H -1.33710 1.75370 1.97860 H -2.33740 -0.96130 -3.64400 Product A for reaction 33 50 Pr-rec33a.gjf.out C -0.84790 0.85060 -0.17320 C -1.25020 1.82510 1.03750 C -1.85720 1.02450 2.15690 C -2.85560 0.19210 1.85680 C -3.27220 0.10140 0.41300 C -2.02450 -0.18710 -0.49620 C -4.42060 -0.88900 0.16710 C -3.95750 -2.34180 0.28370 C -1.60940 -1.68160 -0.50030 C -2.83180 -2.59770 -0.71810 C -0.57820 -1.98760 -1.59820 C -0.73640 1.77210 -1.38790 C 0.47070 0.19050 0.29020 C 1.68150 1.38120 -1.46240 O -1.69900 2.34750 -1.87210 O 0.46220 -0.53950 1.27380 N 0.52650 1.97710 -1.91920 C 1.72650 0.51140 -0.42260 C 3.00760 -0.12540 -0.03480 C 3.37470 -0.27550 1.31370 C 3.89810 -0.57770 -1.02340 C 4.60270 -0.83980 1.65410 C 5.12880 -1.13690 -0.68090 C 5.48670 -1.26890 0.66140 C -0.10110 2.72960 1.50280 H -3.62800 1.09480 0.10100 H -2.35200 0.04050 -1.51750 H -4.82670 -0.72530 -0.84100 H -5.23440 -0.67450 0.87200 H -3.59670 -2.54110 1.30280 H -4.79540 -3.02740 0.10460 H -1.17820 -1.92610 0.47600 H -2.49860 -3.64240 -0.66650 H -3.21990 -2.44550 -1.73770 H 0.36220 -1.44360 -1.47770 H -0.98390 -1.73370 -2.58690 H -1.45900 1.13310 3.16250 H -3.34150 -0.42800 2.60700 H 2.58050 1.66990 -1.99710 H 2.69110 0.04460 2.09020 H 3.61080 -0.51270 -2.07010 H 4.87050 -0.94420 2.70230 H 5.79970 -1.48280 -1.46300 H 6.44170 -1.71110 0.93230 H 0.56210 2.62000 -2.70080 H 0.68560 2.15600 2.00300 H 0.35130 3.28080 0.67110 H -0.48370 3.46400 2.21990 H -2.02720 2.46920 0.60460 H -0.33080 -3.05560 -1.60460 Product B for reaction 33 50 Pr-rec33b.gjf.out C -0.82480 -1.27580 -0.47570 C -0.51400 3.55990 -0.93740 C -0.27240 2.80450 0.13650 C -0.84780 1.44550 0.45240 C -1.95530 0.92370 -0.47290 C -2.15250 -0.59990 -0.27370 C -3.28430 1.68390 -0.27610 C -3.98470 1.33910 1.04680 C -2.82550 -0.93510 1.08840 C -4.15850 -0.17570 1.20730 C -3.03200 -2.44180 1.28180 C -0.78160 -2.56760 -1.12390 C 0.33230 -0.63760 -0.09410 C 1.65920 -2.46960 -0.85570 O -1.74680 -3.20670 -1.54790 O 0.33350 0.57680 0.49520 N 0.51630 -3.09820 -1.25160 C 1.63870 -1.23250 -0.27300 C 2.90150 -0.56850 0.13180 C 3.15110 0.78240 -0.16830 C 3.90210 -1.30020 0.79220 C 4.36550 1.37260 0.17500 C 5.12070 -0.70990 1.12820 C 5.35740 0.63040 0.82140 C 0.13420 4.88790 -1.20580 H -1.61690 1.06570 -1.50720 H -2.82690 -0.96330 -1.06000 H -3.94740 1.40520 -1.10660 H -3.12420 2.76490 -0.34870 H -3.40600 1.73180 1.89450 H -4.95900 1.84230 1.08540 H -2.15990 -0.58210 1.89160 H -4.62680 -0.40270 2.17400 H -4.84510 -0.54910 0.43220 H -2.07780 -2.97580 1.31810 H -3.60980 -2.86830 0.45570 H 0.45260 3.14970 0.87410 H -1.21450 1.45370 1.48530 H 2.58800 -2.99350 -1.05210 H 2.38790 1.36590 -0.67080 H 3.71140 -2.33560 1.06280 H 4.54060 2.41740 -0.06880 H 5.87890 -1.29550 1.64170 H 6.30300 1.09480 1.08820 H 0.55720 -4.00060 -1.70910 H 0.84280 5.16010 -0.41630 H 0.67540 4.87350 -2.16130 H -0.61610 5.68630 -1.28230 H -1.22670 3.22350 -1.68900 H -3.56480 -2.63580 2.22080 TS1 for reaction 34 31 TS1-rec34-freq.gjf.out C -2.47440 4.14940 0.10140 C -2.62390 2.76750 0.03720 C -1.49440 1.95370 0.01270 C -0.20880 2.53910 0.05270 C -0.06410 3.92580 0.11520 C -1.20290 4.72420 0.13980 C -1.46420 0.50490 -0.05060 Au -3.19360 -0.68310 -0.07000 P -5.20150 -1.93920 -0.07850 C 0.85680 1.60260 0.02020 C 1.87630 0.90010 -0.00870 Au 3.60870 -0.12720 -0.06080 P 5.68300 -1.26030 -0.12320 C -0.35690 -0.18030 -0.07430 C 0.25340 -1.51780 -0.05460 C 0.68720 -1.98540 1.33110 H 6.03460 -1.90070 -1.32410 H 5.88190 -2.30210 0.79930 H 6.83030 -0.48180 0.10690 H -0.52990 -2.18530 -0.44660 H 1.07480 -1.57470 -0.77850 H -6.39740 -1.21470 -0.22490 H -5.49600 -2.70050 1.06630 H -5.35890 -2.90820 -1.08500 H 1.09230 -3.00140 1.28320 H 1.45610 -1.32460 1.74780 H -0.16250 -1.98410 2.02310 H 0.92760 4.36870 0.14450 H -1.09950 5.80490 0.18890 H -3.61600 2.32060 0.00530 H -3.35490 4.78630 0.12110 TS_AB for reaction 34 31 TS2-rec34-freq.gjf.out C -2.61220 4.13300 0.05170 C -2.69900 2.74740 -0.00590 C -1.52740 1.98970 0.00770 C -0.28920 2.66010 0.08370 C -0.19170 4.05210 0.13620 C -1.37190 4.78160 0.12150 C -1.36560 0.54910 -0.04310 Au -3.00430 -0.72750 -0.07470 P -4.92480 -2.13680 -0.10760 C 0.74250 1.70040 0.06880 C 1.66740 0.86650 0.01230 Au 3.43510 -0.13850 -0.06830 P 5.54670 -1.18220 -0.16440 C -0.10150 0.07400 -0.02850 C 0.32200 -1.36720 0.04910 C 0.68070 -1.83160 1.45630 H 6.11590 -1.35010 -1.43770 H 5.64170 -2.48540 0.35180 H 6.59190 -0.54040 0.52030 H -0.55400 -1.93010 -0.30340 H 1.12700 -1.59190 -0.66240 H -6.05160 -1.71600 0.62220 H -4.78760 -3.44750 0.38560 H -5.52210 -2.40350 -1.35340 H 0.91820 -2.90080 1.46090 H 1.54540 -1.29030 1.86130 H -0.16010 -1.66320 2.13940 H 0.77490 4.54490 0.19020 H -1.33390 5.86660 0.16550 H -3.66660 2.25160 -0.06170 H -3.52230 4.72760 0.04230 Product A for reaction 34 31 Pr-rec34a.gjf.out C -1.77370 4.20640 0.15880 C -2.28000 2.90360 0.09770 C -1.39390 1.83920 0.03240 C -0.00780 2.10230 0.02990 C 0.50620 3.38490 0.09120 C -0.40220 4.44710 0.15490 C -1.62940 0.39580 -0.04250 Au -3.48200 -0.49990 -0.06080 P -5.65220 -1.49780 -0.07580 C 0.66580 0.78990 -0.03870 C 1.90620 0.44500 -0.03740 Au 3.78360 -0.21220 -0.05520 P 6.02710 -1.01300 -0.07700 C -0.45050 -0.26620 -0.09030 C -0.14460 -1.72420 -0.14540 C 0.42510 -2.27500 1.15910 H 6.36940 -1.90170 -1.10930 H 6.46290 -1.71790 1.05680 H 7.03010 -0.03770 -0.20360 H -1.08100 -2.24430 -0.38650 H 0.54540 -1.93170 -0.97840 H -6.46980 -1.26810 -1.19790 H -6.54280 -1.14110 0.95350 H -5.73550 -2.90020 0.00430 H 0.62450 -3.34880 1.08080 H 1.36840 -1.78060 1.43170 H -0.27640 -2.11370 1.98590 H 1.57730 3.57370 0.08840 H -0.03150 5.46760 0.20070 H -3.35350 2.72480 0.10210 H -2.46260 5.04590 0.20960 Product B for reaction 34 31 Pr-rec34b.gjf.out C -2.43170 4.00660 0.14240 C -2.40050 2.63430 0.06780 C -1.19660 1.88730 0.01650 C 0.02110 2.71860 0.05090 C -0.02320 4.12260 0.12360 C -1.24020 4.75670 0.16930 C -1.14940 0.45940 -0.06740 Au -2.92540 -0.63480 -0.06570 P -4.95510 -1.88700 -0.05300 C 1.01780 1.79920 -0.00560 C 1.32400 0.55680 -0.07890 Au 3.26930 -0.17720 -0.06120 P 5.48380 -1.00390 -0.04100 C 0.05660 -0.21350 -0.12460 C 0.20350 -1.71310 -0.17250 C 0.52170 -2.30660 1.19470 H 5.90970 -1.71690 -1.17450 H 5.81990 -1.90370 0.98470 H 6.51400 -0.05630 0.08390 H -0.73060 -2.14350 -0.55740 H 0.98970 -1.97580 -0.89490 H -6.16270 -1.17910 -0.19790 H -5.25290 -2.64520 1.09460 H -5.12710 -2.86880 -1.04650 H 0.63690 -3.39410 1.13830 H 1.45430 -1.89080 1.60260 H -0.27710 -2.08080 1.91170 H 0.90770 4.68060 0.14320 H -1.28130 5.84080 0.22650 H -3.33220 2.07190 0.04460 H -3.38940 4.51850 0.17910 TS1 for reaction 35 23 TS1-rec35-freq.gjf.out C 1.45800 0.93890 -0.63150 C 1.35960 -0.38240 0.13260 C 0.27290 -0.39160 1.30270 C -1.03140 0.34770 1.01690 C -0.76340 1.72390 0.36940 C 0.14090 1.68540 -0.87510 H 2.12550 1.55400 -0.00990 H 1.99540 0.74640 -1.56420 H -1.52620 0.53400 1.98330 H -1.71810 2.20600 0.12390 H -0.28300 2.35700 1.12820 H -0.38920 1.23790 -1.71910 H 0.36590 2.71430 -1.18120 H 0.85780 0.12810 2.07530 O 2.34750 -1.08200 0.30520 C -1.98230 -0.56790 0.25530 H -2.23860 -1.43350 0.87100 H -2.90330 -0.06360 -0.05380 C -1.33730 -1.14560 -1.10630 N -0.06740 -1.54880 -0.75870 H -1.99750 -1.98880 -1.38190 H -1.41690 -0.33370 -1.85210 H 0.11890 -1.41140 1.66570 TS_AB for reaction 35 23 TS2-rec35-freq.gjf.out C 0.83970 1.30790 -0.66260 C 1.27860 -0.15350 0.06920 C 0.27480 -0.13640 1.40040 C -1.18220 -0.09210 0.97260 C -1.51760 1.26210 0.31910 C -0.63540 1.56470 -0.90510 H 1.26670 2.00140 0.06210 H 1.43790 1.32740 -1.57340 H -1.77600 -0.16770 1.89710 H -2.57540 1.29200 0.03400 H -1.36870 2.04760 1.07160 H -0.99540 1.02790 -1.78680 H -0.72850 2.62960 -1.16150 H 0.60070 0.73690 1.96460 O 2.48050 -0.02370 0.49910 C -1.49010 -1.31750 0.11020 H -1.44560 -2.21470 0.73870 H -2.50150 -1.26740 -0.30850 C -0.46290 -1.49110 -1.04670 N 0.90640 -1.21180 -0.72770 H -0.51020 -2.51520 -1.43470 H -0.76700 -0.84920 -1.89040 H 0.54440 -1.04140 1.94510 Product A for reaction 35 23 Pr-rec35a.gjf.out C -0.32160 1.71200 0.42960 C -1.33380 -0.41440 0.08320 C -0.53850 -1.57560 -0.49460 C 0.88770 -1.00980 -0.74530 C 0.85830 0.37410 -1.48330 C 0.84560 1.64130 -0.58580 H -1.24220 2.05580 -0.04520 H -0.08660 2.40630 1.24360 H 1.43300 -1.71730 -1.37970 H 1.75170 0.44010 -2.11520 H -0.00070 0.39740 -2.16630 H 1.79780 1.69930 -0.04490 H 0.81330 2.53010 -1.22790 H -1.03960 -1.89140 -1.41230 O -2.41810 -0.06450 -0.35650 C 1.56990 -0.90540 0.62690 H 1.85850 -1.90410 0.97530 H 2.48830 -0.31230 0.56750 C 0.54920 -0.28340 1.63100 N -0.60180 0.37550 0.99100 H 0.15040 -1.06440 2.28540 H 1.02520 0.45400 2.28310 H -0.49280 -2.43910 0.18130 Product B for reaction 35 23 Pr-rec35b.gjf.out C -1.53980 0.84710 0.73130 C -1.34590 -0.55100 0.16000 C 0.65760 -1.21650 -0.92040 C 1.38390 0.14400 -0.86040 C 0.40390 1.34730 -1.03590 C -0.42940 1.81030 0.19510 H -2.53020 1.16550 0.40120 H -1.54960 0.84910 1.82600 H 2.16680 0.21450 -1.62440 H 1.00340 2.21450 -1.33810 H -0.27280 1.13640 -1.87440 H 0.25860 2.06660 1.00690 H -0.91510 2.75180 -0.08280 H -0.02530 -1.34420 -1.76040 O -2.16990 -1.03600 -0.60170 C 1.97380 0.07510 0.56330 H 2.90370 -0.50280 0.55910 H 2.20270 1.05730 0.98670 C 0.86470 -0.68450 1.35960 N -0.10220 -1.18320 0.35420 H 1.28050 -1.55140 1.88280 H 0.36970 -0.06690 2.10990 H 1.37010 -2.05030 -0.91420 TS1 for reaction 36 23 TS1-rec36-freq.gjf.out C -0.85710 1.74610 0.24060 C -1.29840 0.26920 0.20830 C -0.52040 -0.51650 -0.96400 C 0.98650 -0.32610 -0.96960 C 1.32010 1.18380 -0.99840 C 0.64450 2.02290 0.10360 H -1.40330 2.20390 -0.59680 H -1.26860 2.18630 1.15270 H 1.35630 -0.76620 -1.90900 H 2.40840 1.31410 -0.96020 H 0.99900 1.56920 -1.97520 H 1.14000 1.86610 1.06420 H 0.79160 3.08450 -0.12890 H -0.97600 -0.05550 -1.85270 O -2.47330 -0.02540 0.38700 C 1.63290 -1.14900 0.13150 H 1.38460 -2.20380 0.01570 H 2.71950 -1.02490 0.16180 C 1.16090 -0.71250 1.63440 N -0.19680 -0.72250 1.50650 H 1.56780 -1.49580 2.29840 H 1.65930 0.25680 1.81210 F -0.84770 -1.86460 -1.00470 TS_AB for reaction 36 23 TS2-rec36-freq.gjf.out C 0.14790 1.83320 0.04460 C -1.03480 0.66170 0.25600 C -0.56860 -0.39760 -0.99360 C 0.83790 -0.90820 -0.75860 C 1.85570 0.23180 -0.94290 C 1.60490 1.41070 0.01190 H -0.17330 2.26390 -0.90510 H -0.07740 2.54170 0.84190 H 1.00580 -1.64410 -1.55920 H 2.86970 -0.15970 -0.80900 H 1.78940 0.58840 -1.97930 H 1.98490 1.19180 1.01290 H 2.18090 2.28160 -0.33030 H -0.71000 0.21250 -1.88730 O -2.15420 1.17650 -0.09070 C 0.89650 -1.63750 0.58410 H 0.30600 -2.55610 0.51570 H 1.92550 -1.92390 0.82620 C 0.31030 -0.77390 1.74160 N -0.88120 -0.04530 1.42710 H 0.09010 -1.41700 2.60050 H 1.08840 -0.07280 2.08580 F -1.46420 -1.43590 -1.03730 Product A for reaction 36 23 Pr-rec36a.gjf.out C 1.83510 0.65180 0.58980 C -0.40430 1.22430 0.06520 C -1.33090 0.23120 -0.65000 C -0.48570 -1.04110 -0.85370 C 0.91730 -0.68740 -1.46770 C 2.07870 -0.46100 -0.46190 H 2.03380 1.64180 0.17650 H 2.48530 0.51490 1.45970 H -1.01520 -1.69490 -1.55500 H 1.21220 -1.51840 -2.11720 H 0.82000 0.18800 -2.12300 H 2.28720 -1.40540 0.05360 H 2.98780 -0.22140 -1.02630 H -1.66190 0.68920 -1.58470 O -0.23110 2.35000 -0.37580 C -0.35620 -1.72730 0.51590 H -1.29380 -2.22750 0.77020 H 0.42180 -2.49570 0.48010 C -0.04460 -0.64200 1.59010 N 0.42360 0.63900 1.02640 H -0.94720 -0.42920 2.16660 H 0.71730 -0.98030 2.29700 F -2.49110 -0.06960 0.09520 Product B for reaction 36 23 Pr-rec36b.gjf.out C 2.10540 -0.05090 0.44910 C 1.11800 1.08320 0.21200 C -1.03680 0.63090 -0.59770 C -0.97790 -0.89650 -0.73170 C 0.44060 -1.34570 -1.20100 C 1.58420 -1.40060 -0.14740 H 3.02980 0.26380 -0.03870 H 2.33340 -0.17160 1.51340 H -1.72630 -1.25680 -1.44410 H 0.34020 -2.36270 -1.59680 H 0.75410 -0.72060 -2.04810 H 1.28000 -2.06940 0.66350 H 2.43540 -1.89520 -0.62680 H -0.66140 1.20640 -1.44330 O 1.42210 2.06620 -0.44190 C -1.28580 -1.32070 0.71810 H -2.36460 -1.32790 0.88870 H -0.90230 -2.31560 0.95900 C -0.60820 -0.19530 1.55800 N -0.23140 0.86660 0.58990 H -1.30760 0.24150 2.27450 H 0.26290 -0.53460 2.11930 F -2.36310 1.03560 -0.37450 TS1 for reaction 37 23 TS1-rec37-freq.gjf.out C -1.08170 0.19720 1.44820 C -1.06350 -0.73290 0.22640 C -0.50610 -0.01330 -1.09600 C 0.75570 0.81020 -0.88070 C 0.57900 1.78760 0.30280 C 0.12520 1.12990 1.61900 H -1.99530 0.78820 1.30530 H -1.24340 -0.42230 2.33440 H 0.90010 1.40840 -1.79190 H 1.51490 2.33810 0.45940 H -0.17300 2.52470 0.00020 H 0.95320 0.58950 2.08430 H -0.14040 1.92090 2.33050 O -1.97420 -1.53190 0.04260 C 1.95780 -0.11840 -0.80950 H 2.08360 -0.67210 -1.74140 H 2.87810 0.42760 -0.58250 C 1.90720 -1.22680 0.39690 N 0.65720 -1.72650 0.18280 H 2.73450 -1.92220 0.17130 H 2.09960 -0.66660 1.32720 H -0.43140 -0.74030 -1.90680 F -1.55860 0.86280 -1.42800 TS_AB for reaction 37 23 TS2-rec37-freq.gjf.out C 0.82240 -0.30980 1.44530 C 1.02720 0.73750 0.12070 C 0.46110 -0.27820 -1.11220 C -0.98590 -0.66110 -0.86860 C -1.11380 -1.57760 0.36510 C -0.53890 -0.94370 1.64410 H 1.59160 -1.04050 1.19980 H 1.14550 0.30610 2.28340 H -1.28720 -1.24720 -1.74950 H -2.16670 -1.84000 0.51350 H -0.57670 -2.50750 0.15230 H -1.24760 -0.24460 2.09440 H -0.39680 -1.73280 2.39650 O 2.28440 0.88270 -0.03720 C -1.82540 0.61600 -0.82590 H -1.82640 1.08090 -1.81860 H -2.86770 0.38560 -0.57890 C -1.26310 1.64900 0.19110 N 0.16190 1.80120 0.17140 H -1.70510 2.63270 -0.00300 H -1.59640 1.37310 1.20400 H 0.64640 0.30170 -2.01580 F 1.26420 -1.39210 -1.14850 Product A for reaction 37 23 Pr-rec37a.gjf.out C -1.55340 1.26520 0.19350 C 0.69430 0.93580 -0.49830 C 1.37410 -0.43140 -0.34340 C 0.32650 -1.32170 0.36320 C -0.35440 -0.60330 1.57730 C -1.66990 0.16530 1.27760 H -1.13380 2.18530 0.60300 H -2.53480 1.50400 -0.22900 H 0.85530 -2.20620 0.73250 H -0.59060 -1.36660 2.32690 H 0.37590 0.06680 2.04670 H -2.44140 -0.55490 0.97970 H -2.03110 0.62090 2.20730 O 1.19340 1.96890 -0.09790 C -0.68500 -1.71240 -0.72540 H -0.24880 -2.46590 -1.39120 H -1.57710 -2.16100 -0.27870 C -1.03470 -0.43270 -1.55040 N -0.65040 0.82780 -0.89340 H -0.52450 -0.46330 -2.51820 H -2.10450 -0.37370 -1.76610 H 1.68000 -0.87520 -1.29960 F 2.52190 -0.29380 0.42870 Product B for reaction 37 23 Pr-rec37b.gjf.out C -1.22820 1.48120 0.12150 C -1.48710 -0.01170 0.37560 C 0.39240 -1.28760 -0.47570 C 1.53810 -0.26860 -0.54760 C 1.07550 1.10300 -1.09410 C 0.20660 1.97120 -0.15900 H -1.87310 1.70660 -0.73470 H -1.65710 2.04140 0.96210 H 2.34400 -0.64910 -1.18490 H 1.98020 1.67740 -1.32670 H 0.55190 0.94660 -2.04460 H 0.74280 2.14390 0.78020 H 0.11570 2.96190 -0.62000 O -2.60960 -0.46240 0.24140 C 1.94840 -0.23030 0.93650 H 2.63080 -1.05500 1.16640 H 2.45960 0.69790 1.20710 C 0.59890 -0.41830 1.69840 N -0.39490 -0.89850 0.70880 H 0.69070 -1.16560 2.49280 H 0.24600 0.50370 2.16980 H 0.76140 -2.31380 -0.35570 F -0.40210 -1.28230 -1.61540 TS1 for reaction 38 23 TS1-rec38-freq.gjf.out C 1.41800 0.18180 -0.70200 C 0.81070 -0.98020 0.10680 C -0.10500 -0.50120 1.31400 C -1.02200 0.68460 1.02630 C -0.26690 1.81700 0.29480 C 0.51200 1.37320 -0.95770 H 1.86350 -0.21870 -1.61620 H -1.35340 1.08890 1.99590 H -0.96910 2.61610 0.02760 H 0.44810 2.25180 1.00250 H -0.15920 1.13210 -1.78550 H 1.14230 2.19880 -1.30690 H 0.68470 -0.22570 2.02650 O 1.43270 -2.02030 0.24920 C -2.29330 0.19920 0.34610 H -2.82090 -0.51170 0.98600 H -2.97200 1.01340 0.07390 C -1.99470 -0.56700 -1.05180 N -0.96900 -1.42710 -0.75430 H -2.94320 -1.08060 -1.29060 H -1.78830 0.23350 -1.78670 H -0.63120 -1.36050 1.73710 F 2.49640 0.64100 0.10710 TS_AB for reaction 38 23 TS2-rec38-freq.gjf.out C 1.26410 0.30710 -0.73340 C 0.58740 -1.06330 0.03700 C -0.05210 -0.32110 1.38940 C -1.11420 0.68510 0.98240 C -0.48770 1.88080 0.24060 C 0.32550 1.45800 -0.99830 H 1.73060 -0.12740 -1.61680 H -1.53660 1.07040 1.92400 H -1.26640 2.59060 -0.05880 H 0.17680 2.40770 0.93450 H -0.32360 1.21160 -1.84060 H 0.95090 2.29470 -1.33280 H 0.81660 0.11010 1.88330 O 1.55640 -1.79170 0.43930 C -2.22720 -0.03650 0.22130 H -2.74380 -0.71640 0.90900 H -2.97560 0.66940 -0.15550 C -1.66970 -0.87820 -0.96150 N -0.43090 -1.56590 -0.73330 H -2.40900 -1.62770 -1.26790 H -1.55540 -0.22290 -1.84140 H -0.43950 -1.15520 1.97360 F 2.26480 0.73320 0.11580 Product A for reaction 38 23 Pr-rec38a.gjf.out C 1.20950 -0.86080 0.50930 C 0.31130 1.35460 0.01150 C -1.06710 1.41090 -0.63570 C -1.58880 -0.03970 -0.75330 C -0.53410 -0.97380 -1.43420 C 0.41220 -1.73390 -0.47720 H 1.50470 -1.44290 1.39080 H -2.48910 -0.03590 -1.37730 H -1.06370 -1.72980 -2.02470 H 0.05840 -0.38920 -2.14900 H -0.16980 -2.45160 0.11230 H 1.13320 -2.32490 -1.05210 H -0.94840 1.89980 -1.60600 O 1.23930 2.05810 -0.32580 C -1.94860 -0.50730 0.66770 H -2.88670 -0.03660 0.98340 H -2.11560 -1.58900 0.69750 C -0.80820 -0.07440 1.64180 N 0.45410 0.30930 0.97760 H -1.12740 0.79150 2.22850 H -0.57480 -0.86350 2.36330 H -1.75810 2.02370 -0.04120 F 2.38070 -0.43730 -0.10460 Product B for reaction 38 23 Pr-rec38b.gjf.out C -1.44430 0.36100 0.61290 C -0.84370 -0.95360 0.09830 C 1.33770 -1.07160 -0.81860 C 1.63640 0.44230 -0.81450 C 0.36370 1.29060 -1.12960 C -0.64740 1.55870 0.02150 H -1.46990 0.40770 1.70560 H 2.41850 0.69950 -1.53760 H 0.70010 2.27860 -1.46470 H -0.16590 0.84290 -1.97950 H -0.13610 2.07890 0.83760 H -1.40780 2.25300 -0.34910 H 0.78400 -1.43570 -1.68390 O -1.44770 -1.64850 -0.69560 C 2.11510 0.62450 0.64120 H 3.17180 0.35340 0.72880 H 2.01180 1.65010 1.00680 C 1.22750 -0.39260 1.42840 N 0.50570 -1.19010 0.40640 H 1.84450 -1.08360 2.01070 H 0.53940 0.08120 2.12940 H 2.25390 -1.66370 -0.70900 F -2.77470 0.43330 0.19860 TS1 for reaction 39 31 TS1-rec39-freq.gjf.out C 0.82370 -0.31740 -0.58740 C 0.40970 0.89420 -0.05030 C 0.24880 0.97490 1.45680 C -0.57960 -0.23860 1.98930 C -0.81100 -1.16950 0.79590 C 0.57630 -1.56750 0.22890 H 1.25960 0.96570 1.88250 H 1.10820 -0.37030 -1.63190 H -0.04810 -0.76820 2.78350 H -1.52830 0.09930 2.41380 H 1.33100 -1.72580 1.00350 H 0.55460 -2.45680 -0.40250 H -0.19660 1.93140 1.74180 C 0.47080 2.16550 -0.84070 H 1.35060 2.74100 -0.52660 H 0.54750 1.98680 -1.91640 H -0.40240 2.79500 -0.64230 H -1.47320 -2.00670 1.04130 C -1.33190 -0.32210 -0.38080 C -2.36710 0.75450 -0.15000 H -3.31490 0.23210 0.04730 H -2.17790 1.40950 0.69840 H -2.51560 1.36390 -1.04490 C -1.57440 -1.01690 -1.70930 H -2.60490 -1.39600 -1.69260 H -1.51090 -0.31160 -2.54290 H -0.91720 -1.86280 -1.90880 N 3.41990 -0.35370 -0.38500 H 3.77940 -0.22290 0.55830 H 3.78870 -1.24240 -0.71830 H 3.83910 0.37260 -0.96220 TS_AB for reaction 39 31 TS2-rec39-freq.gjf.out C -0.86370 0.34210 0.90710 C 0.08500 0.82010 -0.06280 C -0.57650 0.10330 -1.38820 C -0.27760 -1.40130 -1.22520 C 0.44440 -1.45500 0.14500 C -0.63750 -1.08820 1.18470 H -1.62880 0.35530 -1.49440 H -1.59780 0.95290 1.41860 H -1.18660 -2.00810 -1.22460 H 0.35960 -1.77350 -2.02960 H -1.55870 -1.67910 1.18080 H -0.25350 -1.14880 2.21690 H -0.02440 0.57720 -2.20390 C 0.30620 2.31310 -0.21270 H -0.63580 2.83680 -0.40190 H 0.75530 2.73320 0.69180 H 0.97780 2.51780 -1.05010 H 0.96780 -2.38790 0.35770 C 1.32820 -0.17110 0.14630 C 2.36340 -0.09670 -0.98540 H 3.12670 -0.86320 -0.81620 H 1.96080 -0.25610 -1.98590 H 2.87030 0.87240 -0.97890 C 2.07480 0.10440 1.46650 H 2.82050 -0.67720 1.63990 H 2.60890 1.05710 1.40720 H 1.43350 0.15170 2.35040 N -3.53310 0.19770 0.12640 H -3.77800 -0.57170 -0.49480 H -4.06660 0.05630 0.98320 H -3.89930 1.04590 -0.30320 Product A for reaction 39 31 Pr-rec39a.gjf.out C -1.20230 0.23990 0.71420 C -0.16210 0.65890 -0.35590 C -0.36060 -0.24800 -1.60440 C 0.10620 -1.66190 -1.13380 C 0.51300 -1.41300 0.33710 C -0.79310 -1.19540 1.14210 H -1.38530 -0.23600 -2.00180 H -1.21440 0.94610 1.54680 H -0.67750 -2.42180 -1.21720 H 0.94900 -2.01870 -1.72900 H -1.55440 -1.94490 0.89270 H -0.63900 -1.24720 2.22170 H 0.24880 0.13140 -2.42720 C -0.14430 2.15280 -0.65030 H -1.07320 2.49270 -1.12840 H 0.00400 2.74370 0.25940 H 0.66410 2.39620 -1.34490 H 1.15630 -2.18580 0.76270 C 1.13030 0.02040 0.29410 C 2.38570 0.13850 -0.58910 H 3.19360 -0.45920 -0.15580 H 2.24860 -0.19800 -1.61730 H 2.73240 1.17610 -0.62430 C 1.50910 0.59070 1.67620 H 2.36340 0.03700 2.07730 H 1.81490 1.63800 1.58880 H 0.72110 0.54090 2.43160 N -2.64120 0.28780 0.18720 H -2.87900 1.22700 -0.14960 H -2.76440 -0.36180 -0.59600 H -3.31170 0.03210 0.91820 Product B for reaction 39 31 Pr-rec39b.gjf.out C 0.61650 0.52680 -0.80650 C -0.61950 0.93140 -0.21860 C 1.18860 0.19000 0.73630 C 0.65460 -1.22650 1.01400 C -0.38160 -1.40840 -0.11910 C 0.42960 -0.90300 -1.33110 H 2.27460 0.26430 0.53320 H 1.24430 1.25600 -1.31340 H 1.45470 -1.96460 0.91260 H 0.23330 -1.33090 2.01440 H 1.38220 -1.42200 -1.45630 H -0.10290 -0.92450 -2.28390 H 0.93610 0.93430 1.49690 C -1.01250 2.32040 0.09080 H -0.19150 3.02920 -0.02910 H -1.79860 2.58730 -0.63310 H -1.46430 2.41420 1.08210 H -0.81130 -2.40740 -0.20420 C -1.46090 -0.28420 0.05920 C -2.18110 -0.26700 1.41870 H -2.63280 -1.24620 1.60100 H -1.50680 -0.04560 2.24930 H -2.98420 0.47490 1.43070 C -2.53970 -0.35360 -1.07200 H -3.07430 -1.30140 -0.96520 H -3.26130 0.45980 -0.96180 H -2.12440 -0.30910 -2.08040 N 4.31120 0.23890 0.01150 H 4.58390 -0.03120 -0.93150 H 4.73130 1.14990 0.18540 H 4.76980 -0.41470 0.64360 TS1 for reaction 40 37 TS1-rec40-freq.gjf.out C 1.10950 -2.29460 -0.33810 C 2.04370 -1.63420 0.52450 C 3.41060 -2.02200 0.51840 C 3.79600 -3.03610 -0.33170 C 2.84700 -3.66970 -1.17410 C 1.49450 -3.31720 -1.19170 C -0.03810 -0.72940 0.77570 C 1.35780 -0.64380 1.23040 H 4.12670 -1.52190 1.16200 H 4.83150 -3.35620 -0.36790 H 3.18500 -4.46310 -1.83430 H 0.79010 -3.81840 -1.84650 H -0.97440 -1.93500 -0.66760 N -0.14150 -1.74260 -0.12610 S -1.26230 0.24500 1.38580 O -0.79280 2.09770 -0.23050 C -2.70640 -0.23840 0.45780 C -2.72840 -0.12690 -0.94180 C -3.82430 -0.66340 1.18790 C -3.89290 -0.49020 -1.61500 H -1.87060 0.27660 -1.46790 C -4.98010 -1.01590 0.49190 H -3.79410 -0.72380 2.27160 C -5.01260 -0.93430 -0.90270 H -3.93320 -0.40340 -2.69640 H -5.85420 -1.35080 1.04120 H -5.91850 -1.20410 -1.43680 C 1.88450 0.31000 2.23560 H 2.81460 -0.05800 2.67480 H 2.09370 1.27310 1.75350 H 1.16470 0.49840 3.03930 C 0.40490 1.91040 -0.57680 O 0.92250 0.79660 -0.85960 C 1.34720 3.14020 -0.53170 F 2.36550 3.00350 -1.38790 F 0.69900 4.27580 -0.79450 F 1.86990 3.23670 0.72630 TS_AB for reaction 40 37 TS2-rec40-freq.gjf.out C -0.46120 2.31980 -0.44390 C -1.54020 1.94800 0.42030 C -2.73190 2.71350 0.44810 C -2.80980 3.82610 -0.36550 C -1.72610 4.17220 -1.20860 C -0.54000 3.43300 -1.26660 C 0.20220 0.43400 0.59760 C -1.17170 0.77680 1.09290 H -3.55660 2.42390 1.09130 H -3.70420 4.43920 -0.37210 H -1.82050 5.04910 -1.84270 H 0.27090 3.72050 -1.92680 H 1.45920 1.41200 -0.76600 N 0.57950 1.42270 -0.26500 S 1.31670 -0.49820 1.52780 O 0.09850 -2.59180 -0.39270 C 2.81310 -0.32500 0.53950 C 2.96480 -1.09800 -0.61910 C 3.81330 0.55030 0.98190 C 4.14650 -0.97180 -1.35180 H 2.18010 -1.78250 -0.92290 C 4.99000 0.65420 0.23920 H 3.67860 1.13100 1.88930 C 5.15390 -0.10260 -0.92440 H 4.28180 -1.56470 -2.25120 H 5.77720 1.32350 0.57230 H 6.07320 -0.01890 -1.49630 C -1.89530 0.06170 2.16640 H -1.79420 0.63310 3.10030 H -2.96000 -0.00840 1.92890 H -1.50960 -0.94480 2.33120 C -0.91670 -1.93160 -0.47280 O -1.00970 -0.61660 -0.53730 C -2.31640 -2.60410 -0.48800 F -3.09060 -2.09060 -1.45350 F -2.22190 -3.91920 -0.64820 F -2.91590 -2.35390 0.70660 Product A for reaction 40 37 Pr-rec40a.gjf.out C -0.26800 2.22630 -0.25660 C -1.40580 1.71500 0.36780 C -2.62920 2.34350 0.20570 C -2.67540 3.49070 -0.60130 C -1.52090 3.99130 -1.21220 C -0.27910 3.36250 -1.04770 C 0.47400 0.35280 0.80440 C -1.01210 0.50580 1.19270 H -3.52740 1.95440 0.67530 H -3.62280 3.99720 -0.75380 H -1.58380 4.88260 -1.82790 H 0.61850 3.74700 -1.52130 H 1.76840 1.48340 -0.31520 N 0.83070 1.38030 0.06580 S 1.45030 -0.94890 1.32950 O -0.86030 -0.81800 -1.18160 C 2.94600 -0.65620 0.36800 C 2.93360 -0.94110 -1.00580 C 4.09900 -0.19660 1.01420 C 4.10330 -0.74540 -1.74010 H 2.02930 -1.30660 -1.48410 C 5.26280 -0.01820 0.26370 H 4.09110 0.00910 2.08010 C 5.26370 -0.28950 -1.10650 H 4.11020 -0.96280 -2.80370 H 6.16680 0.33120 0.75270 H 6.17320 -0.15080 -1.68290 C -1.17410 0.71810 2.70070 H -0.60260 1.59140 3.02600 H -2.23180 0.88810 2.91700 H -0.83640 -0.16600 3.24860 C -1.64460 -1.19610 -0.35020 O -1.77630 -0.68330 0.88900 C -2.64830 -2.35690 -0.54420 F -3.89740 -1.88240 -0.43270 F -2.48200 -2.89800 -1.74670 F -2.44610 -3.28690 0.39950 Product B for reaction 40 37 Pr-rec40b.gjf.out C -2.33830 -0.07590 -0.81910 C -2.56080 -1.14930 0.12910 C -3.87060 -1.71120 0.26820 C -4.87870 -1.20630 -0.50540 C -4.63140 -0.13270 -1.42460 C -3.39010 0.44810 -1.59100 C -0.32740 -0.44840 0.23410 C -1.37210 -1.42630 0.77010 H -4.04630 -2.51990 0.96920 H -5.88300 -1.60880 -0.43160 H -5.46410 0.23800 -2.01550 H -3.22760 1.25930 -2.29210 H -0.62430 1.06070 -1.26790 N -1.04720 0.27840 -0.78360 S 0.09470 0.66830 1.67430 O 1.70180 -2.11900 1.33070 C 0.51440 2.17620 0.80790 C 1.66240 2.23940 0.00020 C -0.30470 3.30210 0.97800 C 1.97390 3.43480 -0.64750 H 2.30330 1.37260 -0.11710 C 0.03340 4.49740 0.34320 H -1.18830 3.24150 1.60580 C 1.16580 4.56230 -0.47290 H 2.85930 3.48930 -1.27360 H -0.58980 5.37540 0.48310 H 1.42330 5.49370 -0.96810 C -1.13240 -2.43900 1.82410 H -2.07450 -2.81740 2.22600 H -0.55620 -3.28030 1.41930 H -0.52000 -2.03190 2.63520 C 1.77130 -1.68110 0.21960 O 0.81650 -0.97540 -0.44290 C 3.01560 -1.79380 -0.69430 F 2.66780 -2.18980 -1.92420 F 3.59080 -0.57470 -0.77960 F 3.88300 -2.65060 -0.17370 TS1 for reaction 41 37 TS1-rec41-freq.gjf.out C 1.20790 -2.27360 -0.34030 C 2.11780 -1.57230 0.51910 C 3.50330 -1.89590 0.50150 C 3.92730 -2.88830 -0.35380 C 3.00060 -3.56380 -1.19070 C 1.63280 -3.27530 -1.19870 C -0.00590 -0.78190 0.79850 C 1.39180 -0.62880 1.24170 H 4.19860 -1.36610 1.14340 H 4.97540 -3.16170 -0.39890 H 3.36990 -4.33930 -1.85480 H 0.94650 -3.80630 -1.84840 H -0.89850 -2.05030 -0.62540 N -0.06380 -1.77920 -0.12090 S -1.25920 0.14010 1.42060 O -0.88430 2.10090 -0.10790 C -2.67860 -0.35300 0.46570 C -2.66780 -0.24680 -0.93460 C -3.81240 -0.77620 1.17180 C -3.81490 -0.61390 -1.63350 H -1.79360 0.14160 -1.44490 C -4.95040 -1.13390 0.45000 H -3.80590 -0.83380 2.25570 C -4.95030 -1.05720 -0.94530 H -3.82780 -0.53610 -2.71590 H -5.83570 -1.47030 0.97970 H -5.84200 -1.33280 -1.49970 C 1.87690 0.34730 2.24470 H 2.85310 0.05350 2.63540 H 1.98110 1.33430 1.77720 H 1.17630 0.45460 3.07950 C 0.28830 1.94240 -0.54610 O 0.81620 0.86140 -0.90300 C 1.19450 3.20250 -0.53340 F 2.17600 3.11430 -1.44230 F 0.49920 4.32500 -0.75970 F 1.77780 3.32060 0.69340 TS_AB for reaction 41 37 TS2-rec41-freq.gjf.out C -0.46320 2.32530 -0.49240 C -1.50080 2.04230 0.45600 C -2.67120 2.84660 0.49580 C -2.76780 3.89530 -0.39430 C -1.72480 4.14840 -1.31970 C -0.55950 3.37560 -1.38850 C 0.21250 0.51000 0.64180 C -1.12960 0.91360 1.18260 H -3.46220 2.63150 1.20590 H -3.64420 4.53330 -0.39690 H -1.83350 4.98020 -2.00930 H 0.22100 3.59150 -2.10890 H 1.41780 1.35950 -0.84780 N 0.56220 1.41270 -0.30800 S 1.30760 -0.46100 1.52600 O 0.09830 -2.51040 -0.42710 C 2.80030 -0.32660 0.52930 C 2.87280 -0.97140 -0.71260 C 3.87890 0.39610 1.05360 C 4.05470 -0.86410 -1.44780 H 2.02880 -1.54890 -1.07410 C 5.05430 0.47990 0.30680 H 3.80240 0.88290 2.02070 C 5.13990 -0.14410 -0.94090 H 4.12770 -1.35550 -2.41300 H 5.89960 1.03590 0.70000 H 6.05720 -0.07260 -1.51740 C -1.84330 0.24000 2.28620 H -1.15540 -0.08620 3.07330 H -2.60500 0.89180 2.71780 H -2.33690 -0.65670 1.89190 C -0.96400 -1.90470 -0.47310 O -1.16480 -0.62520 -0.49390 C -2.30110 -2.70100 -0.47070 F -3.16050 -2.22600 -1.38690 F -2.10490 -4.00140 -0.69770 F -2.88700 -2.57070 0.75050 Product A for reaction 41 37 Pr-rec41a.gjf.out C -0.22520 2.22670 -0.26150 C -1.37180 1.73550 0.36310 C -2.58160 2.39280 0.21400 C -2.60560 3.54730 -0.58330 C -1.44310 4.02680 -1.19610 C -0.21450 3.36940 -1.04320 C 0.48210 0.33240 0.78090 C -0.99780 0.51480 1.17900 H -3.48480 2.02080 0.68690 H -3.54210 4.07640 -0.72620 H -1.48870 4.92430 -1.80420 H 0.69040 3.73500 -1.51640 H 1.79820 1.45810 -0.32360 N 0.85570 1.35450 0.04620 S 1.42800 -0.99690 1.29130 O -0.95230 -0.77880 -1.23080 C 2.94270 -0.70760 0.36060 C 2.97100 -1.02930 -1.00380 C 4.06820 -0.20160 1.02030 C 4.15290 -0.82580 -1.71600 H 2.08680 -1.42510 -1.49420 C 5.24480 -0.01350 0.29270 H 4.02710 0.03680 2.07820 C 5.28570 -0.32290 -1.06900 H 4.18910 -1.06880 -2.77330 H 6.12670 0.37500 0.79220 H 6.20430 -0.17440 -1.62820 C -1.14580 0.72470 2.68800 H -0.55250 1.58370 3.01090 H -2.19830 0.91740 2.90970 H -0.82150 -0.16790 3.22960 C -1.70000 -1.15930 -0.36750 O -1.78760 -0.66110 0.87740 C -2.70180 -2.32570 -0.52850 F -3.95050 -1.88460 -0.31410 F -2.61700 -2.82860 -1.75880 F -2.42290 -3.28810 0.36440 Product B for reaction 41 37 Pr-rec41b.gjf.out C -2.34420 -0.03350 -0.80980 C -2.58140 -1.10890 0.13430 C -3.89770 -1.65890 0.26720 C -4.89610 -1.13980 -0.50780 C -4.63390 -0.06470 -1.42280 C -3.38730 0.50410 -1.58420 C -0.34490 -0.42720 0.24940 C -1.39990 -1.40070 0.77630 H -4.08310 -2.46710 0.96580 H -5.90530 -1.53030 -0.43920 H -5.46120 0.31700 -2.01380 H -3.21250 1.31690 -2.27970 H -0.62210 1.08360 -1.26030 N -1.05100 0.30840 -0.76960 S 0.09650 0.68080 1.68670 O 1.69250 -2.10420 1.35150 C 0.56280 2.17280 0.81440 C 1.73810 2.21230 0.04700 C -0.25250 3.30760 0.93350 C 2.08270 3.39270 -0.61180 H 2.37130 1.33640 -0.03870 C 0.11630 4.48770 0.28730 H -1.16080 3.26370 1.52600 C 1.27800 4.52900 -0.48830 H 2.98780 3.42660 -1.21060 H -0.50740 5.37110 0.38450 H 1.55850 5.44770 -0.99460 C -1.16620 -2.42380 1.82070 H -2.11080 -2.80680 2.21090 H -0.58900 -3.25970 1.40660 H -0.56180 -2.02310 2.64070 C 1.73940 -1.68720 0.22970 O 0.79440 -0.97580 -0.42690 C 2.96090 -1.84980 -0.70670 F 2.58430 -2.27180 -1.92030 F 3.56830 -0.65160 -0.83820 F 3.82190 -2.71640 -0.18200 TS1 for reaction 42 37 TS1-rec42-freq.gjf.out C 1.36830 -2.22770 -0.34430 C 2.23570 -1.46590 0.51210 C 3.64220 -1.69300 0.48310 C 4.12470 -2.65320 -0.37540 C 3.23820 -3.39290 -1.20470 C 1.85440 -3.20010 -1.20400 C 0.06550 -0.83820 0.81950 C 1.45190 -0.58840 1.25160 H 4.30310 -1.11770 1.12180 H 5.18820 -2.85600 -0.42920 H 3.65520 -4.14230 -1.87030 H 1.20120 -3.77810 -1.84700 H -0.75110 -2.18060 -0.58830 N 0.07040 -1.81690 -0.12130 S -1.22880 0.02250 1.43240 O -1.02190 2.07310 0.05870 C -2.61850 -0.52470 0.46800 C -2.59530 -0.42570 -0.93270 C -3.74450 -0.98090 1.16580 C -3.72170 -0.83390 -1.64120 H -1.72410 -0.02180 -1.43710 C -4.86120 -1.38200 0.43360 H -3.74620 -1.03370 2.24960 C -4.84870 -1.31210 -0.96190 H -3.72420 -0.76570 -2.72420 H -5.73920 -1.74740 0.95590 H -5.72390 -1.62220 -1.52420 C 1.87340 0.42390 2.24750 H 2.87810 0.21130 2.61740 H 1.88600 1.41710 1.78130 H 1.18220 0.47000 3.09550 C 0.10060 1.98470 -0.52150 O 0.63630 0.96540 -0.99900 C 0.93120 3.29910 -0.53380 F 1.85050 3.30100 -1.51250 F 0.15650 4.38800 -0.68330 F 1.59180 3.43140 0.64930 TS_AB for reaction 42 37 TS2-rec42-freq.gjf.out C -0.41310 2.33000 -0.52710 C -1.45180 2.10670 0.44290 C -2.57930 2.97620 0.49690 C -2.63190 4.02170 -0.39580 C -1.58840 4.21370 -1.34020 C -0.46790 3.38100 -1.42620 C 0.18730 0.49370 0.61220 C -1.12530 0.97820 1.17640 H -3.36680 2.80830 1.22290 H -3.47050 4.70810 -0.38900 H -1.66390 5.04780 -2.03090 H 0.31150 3.55210 -2.15880 H 1.42050 1.29380 -0.89020 N 0.56250 1.36850 -0.35680 S 1.27310 -0.45590 1.53700 O 0.05540 -2.59530 -0.37400 C 2.77220 -0.36570 0.54530 C 2.85260 -1.05940 -0.66900 C 3.84640 0.38150 1.04280 C 4.03690 -0.97960 -1.40370 H 2.00870 -1.64640 -1.01450 C 5.02500 0.43760 0.29840 H 3.76220 0.91110 1.98620 C 5.11820 -0.23680 -0.92220 H 4.11340 -1.50590 -2.35010 H 5.86590 1.01440 0.67070 H 6.03670 -0.18410 -1.49880 C -1.86040 0.32930 2.27860 H -2.65810 0.97110 2.65490 H -2.30390 -0.60230 1.90630 H -1.18930 0.06290 3.10270 C -0.98050 -1.94460 -0.45130 O -1.14240 -0.66630 -0.49450 C -2.34430 -2.69610 -0.46530 F -3.17160 -2.21140 -1.40870 F -2.18900 -4.00990 -0.67480 F -2.95630 -2.53730 0.73730 Product A for reaction 42 37 Pr-rec42a.gjf.out C -0.16520 2.21440 -0.27980 C -1.31780 1.75380 0.35710 C -2.50850 2.44960 0.23320 C -2.50780 3.61200 -0.55320 C -1.33960 4.06070 -1.17850 C -0.12990 3.36410 -1.05030 C 0.49860 0.29140 0.73470 C -0.96720 0.51810 1.15990 H -3.41480 2.10210 0.71810 H -3.42920 4.17170 -0.67640 H -1.36550 4.96540 -1.77720 H 0.78020 3.70430 -1.53170 H 1.83540 1.39570 -0.36980 N 0.89160 1.30560 0.00120 S 1.40980 -1.06800 1.22710 O -1.07680 -0.73700 -1.27930 C 2.95320 -0.77810 0.34540 C 3.06140 -1.19300 -0.98850 C 4.02130 -0.16890 1.01420 C 4.26470 -0.98130 -1.66190 H 2.22120 -1.66470 -1.48770 C 5.21890 0.03080 0.32570 H 3.91730 0.14340 2.04810 C 5.33900 -0.37330 -1.00640 H 4.36100 -1.29480 -2.69660 H 6.05480 0.50290 0.83220 H 6.27350 -0.21440 -1.53580 C -1.07860 0.72770 2.67170 H -0.44900 1.56420 2.98410 H -2.11950 0.95620 2.91300 H -0.77280 -0.17710 3.20330 C -1.78210 -1.11310 -0.37950 O -1.79920 -0.63420 0.87280 C -2.81160 -2.25930 -0.50330 F -4.04210 -1.80650 -0.21490 F -2.80540 -2.74430 -1.74610 F -2.50540 -3.24600 0.35450 Product B for reaction 42 37 Pr-rec42b.gjf.out C -2.34570 -0.01970 -0.80470 C -2.58750 -1.09640 0.13800 C -3.90560 -1.64440 0.26770 C -4.89980 -1.12100 -0.50870 C -4.63270 -0.04450 -1.42200 C -3.38520 0.52150 -1.58120 C -0.35250 -0.41730 0.25770 C -1.40950 -1.39220 0.78030 H -4.09370 -2.45250 0.96520 H -5.91040 -1.50800 -0.44290 H -5.45810 0.34040 -2.01310 H -3.20580 1.33540 -2.27360 H -0.62250 1.08940 -1.26060 N -1.05260 0.31990 -0.76200 S 0.09840 0.68770 1.69280 O 1.70110 -2.08920 1.36320 C 0.57990 2.17410 0.81790 C 1.76830 2.20900 0.07150 C -0.24030 3.30770 0.90960 C 2.12300 3.38340 -0.59260 H 2.40180 1.33200 0.00140 C 0.13710 4.48190 0.25750 H -1.16180 3.26550 1.48110 C 1.31330 4.51880 -0.49600 H 3.03720 3.41220 -1.17760 H -0.49310 5.36300 0.33060 H 1.59950 5.43230 -1.00860 C -1.17480 -2.42000 1.81950 H -2.11950 -2.80730 2.20450 H -0.59630 -3.25190 1.39950 H -0.57560 -2.02090 2.64380 C 1.72910 -1.68480 0.23490 O 0.78730 -0.97490 -0.41710 C 2.93750 -1.87040 -0.71410 F 2.54800 -2.29920 -1.92160 F 3.56380 -0.68450 -0.86280 F 3.79480 -2.74640 -0.19110 TS1 for reaction 43 37 TS1-rec43-freq.gjf.out C 1.40330 -2.21540 -0.34490 C 2.26040 -1.44180 0.51200 C 3.67020 -1.64890 0.48210 C 4.16560 -2.60160 -0.37700 C 3.28920 -3.35380 -1.20640 C 1.90310 -3.18080 -1.20520 C 0.08250 -0.84610 0.82160 C 1.46450 -0.57680 1.25300 H 4.32320 -1.06500 1.12100 H 5.23180 -2.78940 -0.43150 H 3.71670 -4.09680 -1.87250 H 1.25800 -3.76770 -1.84810 H -0.71660 -2.20190 -0.58480 N 0.10050 -1.82200 -0.12280 S -1.22040 0.00390 1.42900 O -1.04830 2.05840 0.08640 C -2.60450 -0.55980 0.46690 C -2.58290 -0.46490 -0.93400 C -3.72560 -1.02460 1.16710 C -3.70570 -0.88600 -1.64050 H -1.71570 -0.05460 -1.44020 C -4.83860 -1.43910 0.43670 H -3.72610 -1.07390 2.25090 C -4.82750 -1.37330 -0.95900 H -3.70960 -0.82120 -2.72370 H -5.71260 -1.81170 0.96060 H -5.69990 -1.69370 -1.51980 C 1.87160 0.44340 2.24710 H 2.88060 0.24810 2.61460 H 1.86620 1.43650 1.78030 H 1.18180 0.47840 3.09680 C 0.06390 1.98990 -0.51880 O 0.60400 0.98510 -1.01740 C 0.87250 3.31830 -0.53390 F 1.77650 3.34260 -1.52660 F 0.07790 4.39580 -0.66420 F 1.54860 3.45340 0.63970 TS_AB for reaction 43 37 TS2-rec43-freq.gjf.out C -0.40610 2.33070 -0.53160 C -1.44500 2.11480 0.44060 C -2.56610 2.99320 0.49700 C -2.61220 4.03900 -0.39510 C -1.56870 4.22340 -1.34150 C -0.45480 3.38250 -1.43010 C 0.18360 0.49080 0.60740 C -1.12500 0.98530 1.17410 H -3.35310 2.83130 1.22480 H -3.44530 4.73210 -0.38660 H -1.63930 5.05840 -2.03170 H 0.32460 3.54840 -2.16400 H 1.42080 1.28450 -0.89600 N 0.56250 1.36240 -0.36350 S 1.26800 -0.45640 1.53750 O 0.04880 -2.60440 -0.36980 C 2.76830 -0.37160 0.54720 C 2.85070 -1.07240 -0.66280 C 3.84150 0.37930 1.04140 C 4.03580 -0.99650 -1.39660 H 2.00720 -1.66110 -1.00640 C 5.02110 0.43150 0.29810 H 3.75560 0.91490 1.98110 C 5.11620 -0.25030 -0.91820 H 4.11360 -1.52800 -2.34000 H 5.86100 1.01130 0.66780 H 6.03530 -0.20040 -1.49410 C -1.86270 0.34020 2.27660 H -2.66560 0.98010 2.64460 H -2.29850 -0.59680 1.90900 H -1.19370 0.08390 3.10590 C -0.98380 -1.94880 -0.44930 O -1.14120 -0.67020 -0.49380 C -2.35090 -2.69460 -0.46460 F -3.17560 -2.20720 -1.40910 F -2.20080 -4.00950 -0.67420 F -2.96370 -2.53390 0.73700 Product A for reaction 43 37 Pr-rec43a.gjf.out C -0.15940 2.21260 -0.28240 C -1.31220 1.75520 0.35650 C -2.50060 2.45550 0.23640 C -2.49760 3.61880 -0.54860 C -1.32920 4.06420 -1.17600 C -0.12170 3.36320 -1.05140 C 0.50020 0.28640 0.72860 C -0.96370 0.51780 1.15750 H -3.40700 2.11060 0.72310 H -3.41720 4.18210 -0.66880 H -1.35320 4.96980 -1.77330 H 0.78860 3.70070 -1.53420 H 1.83860 1.38810 -0.37680 N 0.89490 1.29980 -0.00500 S 1.40830 -1.07580 1.21880 O -1.09030 -0.73320 -1.28410 C 2.95490 -0.78500 0.34330 C 3.07300 -1.20980 -0.98650 C 4.01610 -0.16460 1.01320 C 4.27900 -0.99750 -1.65480 H 2.23830 -1.69000 -1.48670 C 5.21630 0.03630 0.32970 H 3.90450 0.15540 2.04380 C 5.34630 -0.37810 -0.99830 H 4.38280 -1.31870 -2.68640 H 6.04670 0.51720 0.83690 H 6.28280 -0.21820 -1.52380 C -1.07020 0.72710 2.66970 H -0.43640 1.56080 2.98080 H -2.10960 0.95960 2.91380 H -0.76640 -0.17920 3.19990 C -1.79120 -1.10860 -0.38050 O -1.80040 -0.63170 0.87230 C -2.82430 -2.25180 -0.50040 F -4.05260 -1.79610 -0.20670 F -2.82510 -2.73630 -1.74370 F -2.51770 -3.24040 0.35530 Product B for reaction 43 37 Pr-rec43b.gjf.out C -2.34580 -0.01850 -0.80420 C -2.58810 -1.09550 0.13830 C -3.90630 -1.64320 0.26770 C -4.90010 -1.11950 -0.50870 C -4.63260 -0.04280 -1.42190 C -3.38500 0.52290 -1.58090 C -0.35320 -0.41660 0.25840 C -1.41040 -1.39160 0.78060 H -4.09460 -2.45140 0.96510 H -5.91080 -1.50610 -0.44330 H -5.45790 0.34240 -2.01300 H -3.20520 1.33700 -2.27300 H -0.62250 1.08970 -1.26070 N -1.05270 0.32080 -0.76130 S 0.09870 0.68810 1.69330 O 1.70200 -2.08820 1.36390 C 0.58130 2.17420 0.81820 C 1.77090 2.20890 0.07400 C -0.23960 3.30740 0.90730 C 2.12630 3.38290 -0.59050 H 2.40470 1.33200 0.00530 C 0.13830 4.48120 0.25480 H -1.16240 3.26500 1.47670 C 1.31590 4.51790 -0.49650 H 3.04140 3.41140 -1.17410 H -0.49270 5.36190 0.32560 H 1.60250 5.43100 -1.00970 C -1.17560 -2.41990 1.81940 H -2.12030 -2.80730 2.20410 H -0.59720 -3.25160 1.39870 H -0.57650 -2.02090 2.64390 C 1.72820 -1.68470 0.23510 O 0.78670 -0.97490 -0.41640 C 2.93560 -1.87190 -0.71490 F 2.54530 -2.29980 -1.92240 F 3.56410 -0.68720 -0.86340 F 3.79200 -2.74970 -0.19270 TS1 for reaction 44 37 TS1-rec44-freq.gjf.out C 1.42300 -2.20790 -0.34560 C 2.27420 -1.42810 0.51180 C 3.68570 -1.62430 0.48160 C 4.18820 -2.57280 -0.37780 C 3.31750 -3.33160 -1.20740 C 1.93030 -3.16940 -1.20620 C 0.09220 -0.84990 0.82230 C 1.47150 -0.57000 1.25360 H 4.33420 -1.03570 1.12090 H 5.25580 -2.75240 -0.43240 H 3.75080 -4.07100 -1.87370 H 1.28960 -3.76090 -1.84930 H -0.69690 -2.21280 -0.58350 N 0.11750 -1.82410 -0.12410 S -1.21550 -0.00630 1.42700 O -1.06310 2.04950 0.10110 C -2.59650 -0.57950 0.46640 C -2.57620 -0.48620 -0.93460 C -3.71440 -1.04980 1.16790 C -3.69680 -0.91500 -1.63990 H -1.71150 -0.07170 -1.44190 C -4.82520 -1.47220 0.43860 H -3.71410 -1.09750 2.25180 C -4.81520 -1.40810 -0.95710 H -3.70170 -0.85170 -2.72320 H -5.69670 -1.84940 0.96350 H -5.68600 -1.73460 -1.51700 C 1.87050 0.45430 2.24700 H 2.88240 0.26950 2.61180 H 1.85350 1.44760 1.78060 H 1.18270 0.48160 3.09850 C 0.04340 1.99260 -0.51730 O 0.58650 0.99600 -1.02690 C 0.83930 3.32880 -0.53390 F 1.73330 3.36640 -1.53520 F 0.03350 4.39960 -0.65160 F 1.52530 3.46490 0.63360 TS_AB for reaction 44 37 TS2-rec44-freq.gjf.out C -0.40270 2.33100 -0.53380 C -1.44160 2.11870 0.43950 C -2.55960 3.00120 0.49700 C -2.60260 4.04730 -0.39470 C -1.55920 4.22800 -1.34210 C -0.44840 3.38320 -1.43200 C 0.18180 0.48930 0.60500 C -1.12480 0.98870 1.17290 H -3.34630 2.84230 1.22580 H -3.43310 4.74340 -0.38540 H -1.62740 5.06340 -2.03200 H 0.33090 3.54650 -2.16650 H 1.42100 1.28000 -0.89880 N 0.56250 1.35940 -0.36670 S 1.26570 -0.45660 1.53780 O 0.04550 -2.60880 -0.36750 C 2.76650 -0.37450 0.54810 C 2.84990 -1.07900 -0.65970 C 3.83910 0.37840 1.04040 C 4.03540 -1.00510 -1.39300 H 2.00660 -1.66870 -1.00210 C 5.01910 0.42870 0.29770 H 3.75230 0.91710 1.97830 C 5.11520 -0.25700 -0.91640 H 4.11380 -1.53930 -2.33490 H 5.85850 1.01000 0.66600 H 6.03470 -0.20850 -1.49190 C -1.86370 0.34540 2.27560 H -2.66820 0.98500 2.64050 H -2.29700 -0.59350 1.90980 H -1.19570 0.09270 3.10680 C -0.98550 -1.95070 -0.44810 O -1.14070 -0.67210 -0.49320 C -2.35420 -2.69370 -0.46430 F -3.17720 -2.20520 -1.40990 F -2.20670 -4.00910 -0.67340 F -2.96790 -2.53160 0.73660 Product A for reaction 44 37 Pr-rec44a.gjf.out C -0.15580 2.21110 -0.28450 C -1.30860 1.75600 0.35610 C -2.49560 2.45900 0.23840 C -2.49130 3.62290 -0.54570 C -1.32290 4.06600 -1.17490 C -0.11680 3.36210 -1.05280 C 0.50120 0.28310 0.72450 C -0.96140 0.51750 1.15600 H -3.40190 2.11600 0.72660 H -3.40980 4.18840 -0.66390 H -1.34580 4.97210 -1.77150 H 0.79350 3.69790 -1.53680 H 1.84030 1.38280 -0.38200 N 0.89690 1.29590 -0.00940 S 1.40760 -1.08060 1.21380 O -1.09890 -0.73070 -1.28690 C 2.95640 -0.78930 0.34210 C 3.08150 -1.22250 -0.98430 C 4.01230 -0.16000 1.01190 C 4.28920 -1.00950 -1.64940 H 2.25070 -1.70940 -1.48450 C 5.21430 0.04170 0.33170 H 3.89530 0.16650 2.03990 C 5.35120 -0.38110 -0.99300 H 4.39830 -1.33720 -2.67840 H 6.04060 0.52980 0.83880 H 6.28900 -0.22060 -1.51610 C -1.06460 0.72670 2.66840 H -0.42800 1.55860 2.97850 H -2.10300 0.96190 2.91440 H -0.76210 -0.18060 3.19770 C -1.79710 -1.10570 -0.38110 O -1.80120 -0.63020 0.87220 C -2.83280 -2.24690 -0.49850 F -4.05950 -1.78890 -0.20150 F -2.83780 -2.73100 -1.74200 F -2.52620 -3.23650 0.35590 Product B for reaction 44 37 Pr-rec44b.gjf.out C -2.34590 -0.01800 -0.80400 C -2.58830 -1.09500 0.13840 C -3.90660 -1.64270 0.26770 C -4.90030 -1.11870 -0.50870 C -4.63250 -0.04200 -1.42180 C -3.38490 0.52360 -1.58070 C -0.35350 -0.41630 0.25870 C -1.41070 -1.39140 0.78070 H -4.09500 -2.45090 0.96500 H -5.91110 -1.50520 -0.44340 H -5.45780 0.34330 -2.01290 H -3.20490 1.33770 -2.27270 H -0.62250 1.08980 -1.26080 N -1.05280 0.32120 -0.76090 S 0.09880 0.68820 1.69350 O 1.70240 -2.08780 1.36420 C 0.58190 2.17410 0.81850 C 1.77220 2.20890 0.07530 C -0.23950 3.30710 0.90620 C 2.12790 3.38270 -0.58940 H 2.40620 1.33210 0.00740 C 0.13870 4.48070 0.25350 H -1.16290 3.26460 1.47450 C 1.31710 4.51750 -0.49670 H 3.04350 3.41120 -1.17230 H -0.49280 5.36120 0.32310 H 1.60380 5.43040 -1.01010 C -1.17590 -2.41990 1.81920 H -2.12060 -2.80740 2.20380 H -0.59760 -3.25150 1.39820 H -0.57690 -2.02110 2.64380 C 1.72790 -1.68470 0.23510 O 0.78640 -0.97490 -0.41600 C 2.93480 -1.87250 -0.71530 F 2.54420 -2.29970 -1.92290 F 3.56440 -0.68830 -0.86350 F 3.79080 -2.75110 -0.19350 TS1 for reaction 45 18 TS1-rec45-freq.gjf.out C 1.17370 0.80900 -0.36830 C 1.17370 -0.80900 -0.36830 C 0.00000 -1.37650 0.28840 C -1.17370 -0.80900 -0.36830 C -1.17370 0.80900 -0.36830 C 0.00000 1.37650 0.28840 H 0.00000 -2.39120 0.66010 H -2.15320 -1.26560 -0.27810 H 2.15320 -1.26560 -0.27810 H 2.15320 1.26560 -0.27810 C 0.76080 -0.00000 -1.57900 H 1.33940 -0.00000 -2.49660 C -0.76080 0.00000 -1.57900 H -1.33940 0.00000 -2.49660 H 0.00000 2.39120 0.66010 N 0.00000 -0.58010 2.07940 N 0.00000 0.58010 2.07940 H -2.15320 1.26560 -0.27810 TS_AB for reaction 45 18 TS2-rec45-freq.gjf.out C 0.70150 -1.41320 -0.13510 C 2.13940 -0.74210 -0.41950 C 2.23560 0.64430 -0.91350 C 1.58140 1.49240 -0.09880 C -0.52640 0.50870 0.31870 C -0.54010 -0.65130 -0.36400 H 2.72070 0.91570 -1.84630 H 1.42310 2.55150 -0.27940 H 2.91760 -1.46680 -0.64250 H 0.70880 -2.49740 -0.20540 C 1.47950 -0.69300 0.92780 H 1.88130 -1.17970 1.81240 C 0.83200 0.72070 0.98870 H 0.80560 1.19470 1.97450 H -1.32150 -0.97070 -1.04610 N -3.96550 -0.21890 0.33970 N -3.93130 0.35640 -0.60370 H -1.27530 1.29170 0.25440 Product A for reaction 45 18 Pr-rec45a.gjf.out C 0.52040 -1.18110 -1.11030 C 0.52040 1.18030 -1.11120 C 0.06670 1.55820 0.09880 C 0.74230 0.80690 1.17300 C 0.74230 -0.80610 1.17360 C 0.06680 -1.55810 0.09990 H -0.73200 2.27100 0.27650 H 0.85970 1.23830 2.16320 H 0.12730 1.51130 -2.06780 H 0.12730 -1.51270 -2.06670 C 1.48330 -0.00030 -0.97910 H 2.33160 -0.00060 -1.67000 C 1.83660 0.00020 0.53640 H 2.86520 0.00040 0.88690 H -0.73190 -2.27080 0.27810 N -2.96990 -0.55290 0.05310 N -2.97010 0.55280 0.05400 H 0.85980 -1.23670 2.16410 Product B for reaction 45 18 Pr-rec45b.gjf.out C -0.74290 -0.80650 1.17320 C -0.74300 0.80640 1.17320 C -0.06690 1.55810 0.09970 C -0.51990 1.18070 -1.11060 C -0.51970 -1.18060 -1.11080 C -0.06670 -1.55810 0.09960 H 0.73170 2.27090 0.27820 H -0.12620 1.51210 -2.06690 H -0.86110 1.23740 2.16350 H -0.86090 -1.23770 2.16340 C -1.83690 -0.00010 0.53570 H -2.86570 -0.00020 0.88550 C -1.48270 -0.00000 -0.97960 H -2.33070 -0.00000 -1.67100 H 0.73190 -2.27080 0.27800 N 2.97010 -0.55280 0.05390 N 2.96990 0.55290 0.05390 H -0.12600 -1.51190 -2.06710 TS1 for reaction 46 26 TS1-rec46-freq.gjf.out C -1.41680 0.33350 -1.11550 C -0.94880 -0.97110 -0.85110 C -1.77920 -1.80910 -0.07290 C -3.01960 -1.37280 0.38770 C -3.48740 -0.07600 0.10910 C -2.66180 0.76460 -0.64590 S 0.64680 -1.47510 -1.37740 C 1.79250 -0.23140 0.37060 Cl 1.95740 -1.54910 1.60310 C 1.01190 0.84200 0.79730 C 0.89640 2.13950 0.18920 O 1.52190 2.55390 -0.80170 C -0.09700 3.10080 0.85900 Cl 3.33380 0.04720 -0.46690 H 0.46230 3.93830 1.29310 H -0.75760 3.51120 0.08830 H -0.70480 2.63210 1.63910 H 0.30650 0.60640 1.58530 H -1.42510 -2.80640 0.17110 H -3.63460 -2.04460 0.98570 C -4.84430 0.37880 0.59820 H -2.98860 1.77990 -0.86500 H -0.79040 1.00240 -1.69640 H -4.94940 1.46700 0.52850 H -5.01100 0.09240 1.64410 H -5.65680 -0.06850 0.00870 TS_AB for reaction 46 26 TS2-rec46-freq.gjf.out C -1.55440 0.63460 -1.07270 C -1.14240 -0.67590 -0.78490 C -2.00740 -1.51710 -0.07120 C -3.26670 -1.06250 0.32610 C -3.68850 0.24390 0.03780 C -2.81350 1.08260 -0.66690 S 0.46540 -1.24620 -1.29630 C 1.53860 -0.47580 0.09940 Cl 1.28590 -1.80330 1.62600 C 1.20550 0.81630 0.59690 C 1.77370 2.07110 0.25440 O 2.72230 2.31380 -0.52600 C 1.10920 3.28910 0.92730 Cl 3.21900 -0.72220 -0.50540 H 1.87410 3.83410 1.49310 H 0.74130 3.96520 0.14590 H 0.28200 3.03160 1.59820 H 0.32890 0.82350 1.23300 H -1.67660 -2.51870 0.18290 H -3.92650 -1.72890 0.87860 C -5.03390 0.74670 0.51130 H -3.11700 2.10210 -0.89670 H -0.87770 1.29460 -1.60440 H -4.96220 1.16980 1.52210 H -5.77410 -0.06030 0.54750 H -5.42160 1.53340 -0.14490 Product A for reaction 46 26 Pr-rec46a.gjf.out C 2.46400 -1.55970 -0.47780 C 1.25080 -0.86790 -0.40170 C 1.24520 0.53150 -0.28590 C 2.45900 1.21310 -0.23740 C 3.68890 0.54080 -0.32750 C 3.67160 -0.85360 -0.45360 S -0.28650 -1.78920 -0.54690 C -1.25110 -0.97530 0.69780 Cl -0.52710 -0.88810 2.31600 C -2.44770 -0.39040 0.51420 C -3.18940 -0.33860 -0.77500 O -3.08240 -1.21430 -1.62940 C -4.08250 0.86450 -0.95040 Cl -1.44980 2.88320 0.24040 H -4.59600 0.80570 -1.91240 H -4.81500 0.91330 -0.13420 H -3.46340 1.77120 -0.86880 H -2.87370 0.16240 1.34490 H 0.31600 1.10050 -0.21560 H 2.43430 2.29540 -0.13270 C 4.98870 1.31220 -0.28280 H 4.61010 -1.40110 -0.51650 H 2.46900 -2.64430 -0.54530 H 5.85500 0.64680 -0.36210 H 5.08230 1.87660 0.65310 H 5.04660 2.03890 -1.10250 Product B for reaction 46 26 Pr-rec46b.gjf.out C 1.79720 -2.01050 0.66010 C 1.02670 -1.34950 -0.30740 C 1.51420 -0.18480 -0.91180 C 2.75190 0.32810 -0.52550 C 3.54440 -0.32920 0.42500 C 3.05270 -1.50750 1.00750 S -0.55980 -2.05130 -0.76500 C -1.76430 -0.89060 -0.14100 Cl 0.74330 3.08290 -1.11570 C -1.54900 0.35860 0.31150 C -2.54870 1.32730 0.83880 O -3.75070 1.09100 0.93700 C -1.95520 2.65260 1.25920 Cl -3.35720 -1.62880 -0.25600 H -2.75570 3.33870 1.54350 H -1.28100 2.49640 2.11210 H -1.32590 3.06720 0.45730 H -0.53450 0.74420 0.25560 H 0.92170 0.37960 -1.62430 H 3.05300 1.28270 -0.94710 C 4.88790 0.24020 0.81900 H 3.64480 -2.02460 1.75990 H 1.41020 -2.90270 1.14380 H 5.31200 -0.28390 1.68220 H 4.80020 1.30270 1.07150 H 5.60660 0.16340 -0.00660 TS1 for reaction 47 21 TS1-rec47-freq.gjf.out C -1.04890 0.23420 -0.62370 C -0.07350 1.34340 -0.69350 C -0.01530 2.08620 0.50830 C 1.13030 0.95490 -1.28690 C 1.83090 -0.31860 0.00810 C 3.00240 -0.78250 -0.35540 C 0.85300 -0.35200 0.99280 C 0.65910 0.83560 1.74560 C -0.43540 -0.88160 0.47600 F -0.32680 -2.05150 -0.17120 F -1.22500 -0.41810 -1.78540 H 1.94600 1.66790 -1.27190 F -1.36890 -1.02860 1.43450 F -2.26330 0.59940 -0.17390 H 3.48390 -0.46690 -1.27100 H 3.51500 -1.50870 0.26160 H 1.09290 0.31170 -2.15730 H 1.56050 1.32790 2.08900 H -0.13790 0.80750 2.47820 H 0.73700 2.86520 0.54560 H -0.95710 2.36710 0.96250 TS_AB for reaction 47 21 TS2-rec47-freq.gjf.out C -1.11730 0.47220 -0.62980 C -0.10490 1.43230 -0.47660 C 0.00150 2.00160 0.80130 C 1.17370 1.01780 -1.09800 C 1.78050 -0.16800 -0.21830 C 2.96500 -0.68280 -0.49750 C 0.87500 -0.50640 0.88630 C 0.74180 0.50860 1.85090 C -0.33630 -1.06350 0.43820 F -0.33290 -2.03080 -0.47110 F -1.31780 -0.10890 -1.80890 H 1.89750 1.83090 -1.09040 F -1.31310 -1.29220 1.31200 F -2.29100 0.64790 -0.02950 H 3.55040 -0.31340 -1.33050 H 3.38120 -1.48750 0.09130 H 1.05200 0.65060 -2.11510 H 1.65810 0.97880 2.18080 H -0.01180 0.38140 2.61840 H 0.80090 2.71690 0.94330 H -0.90900 2.22690 1.34190 Product A for reaction 47 21 Pr-rec47a.gjf.out C 2.83850 -0.07400 -0.04190 C 1.53160 -0.13900 0.08670 C 0.75970 -1.35730 -0.35750 C 0.74700 1.00660 0.68130 C -0.61950 1.09800 0.04170 C -1.03290 2.21480 -0.55180 C -1.37650 -0.16950 0.12700 C -0.57440 -1.42570 0.38680 C -2.69170 -0.24690 0.01120 F -3.51700 0.75670 -0.19110 F 3.59370 0.95030 0.31240 H 1.28190 1.94680 0.57110 F -3.38310 -1.36710 0.09940 F 3.59700 -1.03010 -0.54800 H -0.39470 3.08820 -0.56620 H -1.99380 2.29620 -1.03620 H 0.61810 0.83020 1.75510 H -1.13690 -2.30430 0.07970 H -0.38310 -1.52680 1.45900 H 0.56040 -1.29750 -1.43100 H 1.34020 -2.26300 -0.18840 Product B for reaction 47 21 Pr-rec47b.gjf.out C 1.05680 0.03170 0.44410 C 0.91050 1.28520 -0.36620 C 1.89210 1.72210 -1.13580 C -0.45520 1.91430 -0.24500 C -1.55280 0.90590 0.05090 C -2.69050 1.26700 0.63330 C -1.29930 -0.50170 -0.32860 C -2.20350 -1.30840 -0.86850 C 0.09660 -1.04610 -0.09170 F 0.07130 -2.08290 0.77520 F 0.71370 0.27570 1.73690 H -0.68120 2.43690 -1.17590 F 0.62620 -1.52440 -1.24420 F 2.30910 -0.45530 0.44540 H -2.87780 2.29830 0.90290 H -3.45560 0.54060 0.86990 H -0.44270 2.65960 0.55190 H -3.19830 -0.95310 -1.09940 H -1.96440 -2.33740 -1.10240 H 1.76330 2.60160 -1.75280 H 2.84590 1.21540 -1.16790 TS1 for reaction 48 21 TS1-rec48-freq.gjf.out C 1.16110 -2.07590 0.31160 C 0.00150 -1.52370 0.78750 C 0.06830 -0.93410 2.15740 C 1.05910 0.32250 2.09820 C 1.33250 0.65630 0.66430 C 2.28510 -0.09700 0.06390 C 3.44440 -0.36580 -0.46830 C 0.21960 1.08920 -0.10260 H 1.99320 0.06100 2.58830 H 0.47310 -1.65350 2.86520 C -0.89640 -0.89420 -0.11040 H 1.25380 -2.41110 -0.71060 H 0.60580 1.15770 2.62410 H -0.90460 -0.60800 2.51140 H 3.69570 -1.34970 -0.84030 H 4.19240 0.41360 -0.55910 H 1.89070 -2.44260 1.02130 Cl 0.45950 1.46170 -1.77370 Cl -0.89900 2.18020 0.65390 Cl -0.89990 -1.39450 -1.76930 Cl -2.49890 -0.49630 0.42390 TS_AB for reaction 48 21 TS2-rec48-freq.gjf.out C -1.25270 -1.66190 0.70010 C 0.01030 -1.70630 -0.11210 C -0.11890 -2.08550 -1.42200 C -1.26300 -0.08770 -2.08170 C -1.35780 0.35130 -0.78760 C -2.13510 -0.52170 0.12480 C -3.43230 -0.42620 0.36250 C -0.32530 1.09660 -0.18480 H -2.05470 -0.70110 -2.48480 H -0.96580 -2.69640 -1.70240 C 1.02460 -0.81090 0.27880 H -1.05440 -1.46840 1.75250 H -0.57360 0.36880 -2.77860 H 0.70750 -2.03810 -2.11460 H -3.94000 -1.15150 0.98610 H -4.02020 0.38390 -0.04620 H -1.80220 -2.59870 0.61930 Cl -0.59460 1.76150 1.38690 Cl 0.70500 2.08160 -1.15680 Cl 1.41520 -0.59930 1.94800 Cl 2.40400 -0.59580 -0.73700 Product A for reaction 48 21 Pr-rec48a.gjf.out C 0.83850 1.23210 1.08340 C 1.40160 -0.06590 0.57450 C 0.60670 -1.30570 0.92240 C -0.74670 -0.93800 1.54260 C -1.38450 0.12780 0.68640 C -0.63290 1.40220 0.73430 C -1.14850 2.61880 0.59040 C -2.41380 -0.13880 -0.12020 H -0.60110 -0.53910 2.54860 H 1.18020 -1.93610 1.60630 C 2.52720 -0.14680 -0.12360 H 1.40130 2.08630 0.71970 H -1.37030 -1.82100 1.62850 H 0.43880 -1.89600 0.01970 H -0.51090 3.49050 0.66420 H -2.19990 2.78810 0.42110 H 0.93620 1.22830 2.17560 Cl -3.09860 0.95570 -1.25620 Cl -3.18680 -1.68500 -0.16930 Cl 3.50620 1.20370 -0.56150 Cl 3.15800 -1.65770 -0.66740 Product B for reaction 48 21 Pr-rec48b.gjf.out C -1.25180 1.63640 0.94020 C 0.20500 1.68710 0.52280 C 0.96840 2.73380 0.78900 C -2.29770 -1.76770 -0.13230 C -1.52810 -0.69790 0.02260 C -2.06700 0.68020 0.11540 C -3.17580 1.05280 -0.51300 C -0.01840 -0.82140 0.20790 H -3.37270 -1.66150 -0.15900 H 0.54600 3.59430 1.29080 C 0.71520 0.47960 -0.24650 H -1.67730 2.63640 0.88880 H -1.88640 -2.76180 -0.21820 H 2.01390 2.77050 0.52420 H -3.55110 2.06310 -0.42170 H -3.72650 0.37210 -1.14740 H -1.28680 1.31430 1.98500 Cl 0.63410 -2.23110 -0.64260 Cl 0.31710 -1.02810 1.96380 Cl 0.32270 0.72500 -1.98310 Cl 2.46980 0.28570 -0.10160 --------------------------------------------------------------------------- ii) Transition State (TS1) for reactions 1-48 --------------------------------------------------------------------------- a) wB97X-D/6-31G(d) level of theory employing the CPCM solvation model. TS1 for reaction 1 38 H -0.562422000 2.327564000 -2.800627000 H 0.465132000 2.348540000 2.739531000 C -2.468758000 0.279612000 -1.125675000 C -2.955833000 -0.927157000 -1.626529000 H -3.059004000 1.188727000 -1.174791000 C -1.214722000 0.322951000 -0.532867000 H -1.135491000 2.830203000 3.381656000 H -0.263853000 3.924589000 2.265458000 C -2.735823000 -2.144983000 0.948034000 O -0.442046000 -0.687361000 -0.410080000 P -0.466863000 1.882209000 0.087903000 O -1.168208000 2.232653000 1.442396000 O -0.795805000 3.087630000 -0.866646000 O 1.018528000 1.560600000 0.194064000 C -0.460896000 2.885381000 2.530593000 C -0.214538000 3.166480000 -2.194289000 H 0.873211000 3.160527000 -2.120161000 H -0.570010000 4.106595000 -2.609427000 C -3.897455000 -1.880905000 0.257812000 H -3.489714000 0.805596000 2.277693000 C -4.156444000 -0.976200000 -2.516963000 C -4.527055000 -0.651577000 0.859979000 H -4.914764000 0.085485000 0.151974000 H -2.247384000 -1.744288000 -1.713137000 H -4.442889000 -2.610766000 -0.327296000 C -2.445953000 -1.059247000 1.840397000 H -5.383741000 -0.962194000 1.477501000 H -2.113464000 -3.022794000 0.820748000 C -3.442165000 -0.138980000 1.750487000 H -1.547906000 -0.976916000 2.439049000 H -4.590751000 -1.975835000 -2.570973000 H -4.923843000 -0.257173000 -2.219623000 H -3.822590000 -0.710888000 -3.528996000 Cl 1.881110000 -2.824643000 -0.327997000 Sn 1.646075000 -0.463748000 -0.027842000 Cl 3.913349000 0.177834000 0.368226000 Cl 1.159793000 -0.680009000 2.340010000 Cl 1.789675000 0.011340000 -2.406049000 TS1 for reaction 2 24 C -3.494983000 1.840252000 0.078686000 C -2.450515000 1.328382000 0.798255000 H -4.316774000 2.299435000 0.614050000 H -2.396590000 1.215020000 1.869384000 C -3.154621000 -1.454023000 -0.573562000 C -3.514720000 -1.487942000 0.734392000 H -2.330362000 -1.990949000 -1.025149000 H -3.041640000 -2.071720000 1.514501000 C -4.011181000 -0.530393000 -1.270662000 C -4.887058000 0.044689000 -0.380829000 H -3.949904000 -0.307340000 -2.329226000 H -5.737168000 0.660048000 -0.649861000 C -4.741527000 -0.657328000 0.942686000 H -4.708401000 -0.008053000 1.821842000 H -5.607608000 -1.321749000 1.084087000 H -3.368565000 2.102517000 -0.963086000 O -1.243820000 0.894535000 -1.096156000 N -1.332967000 0.887172000 0.117476000 O -0.363390000 0.462222000 0.860319000 Sn 1.565132000 -0.033001000 0.036390000 Cl 2.050582000 -0.424019000 2.291782000 Cl 0.561085000 -1.818334000 -1.104154000 Cl 3.761646000 -0.566162000 -0.758233000 Cl 1.680598000 2.191265000 -0.703835000 TS1 for reaction 3 33 H 4.027931000 -1.851406000 -1.636793000 H 3.150537000 1.744714000 1.864217000 C -0.917511000 0.875744000 -0.607908000 C -2.163712000 0.647365000 -1.203926000 H -0.689646000 1.797656000 -0.083724000 C 0.091265000 -0.125418000 -0.748072000 H 2.955963000 3.233505000 0.892676000 H 3.969021000 1.895732000 0.278931000 C -2.488932000 -1.671286000 0.221320000 O -0.065529000 -1.188584000 -1.359382000 P 1.689314000 0.047281000 0.162064000 O 1.909827000 1.639004000 0.195002000 O 2.821936000 -0.396628000 -0.892212000 O 1.753143000 -0.656761000 1.467083000 C 3.072364000 2.150010000 0.851345000 C 3.098035000 -1.790011000 -1.069413000 H 3.220914000 -2.281086000 -0.100155000 H 2.282300000 -2.257657000 -1.625432000 C -3.191352000 -0.459559000 0.134968000 H -0.848512000 0.073429000 2.499884000 C -3.098342000 1.807634000 -1.464514000 C -2.844206000 0.316468000 1.391800000 H -3.590324000 0.067945000 2.162526000 H -2.158420000 -0.115264000 -1.978505000 H -4.179226000 -0.406096000 -0.313802000 C -1.467295000 -1.557701000 1.186630000 H -2.823846000 1.402732000 1.296053000 H -2.639164000 -2.525674000 -0.427244000 C -1.541928000 -0.316395000 1.765347000 H -0.671835000 -2.272960000 1.349772000 H -4.120049000 1.477918000 -1.674802000 H -3.127291000 2.507700000 -0.623472000 H -2.743394000 2.362249000 -2.340471000 TS1 for reaction 4 19 C 0.105464000 1.664464000 0.052350000 C -0.713044000 0.824715000 -0.676191000 H 0.601092000 2.469339000 -0.481018000 H -0.842547000 0.834042000 -1.747750000 C 0.770613000 -1.420203000 0.463314000 C 0.873922000 -1.083553000 -0.868305000 H 0.195061000 -2.245521000 0.863124000 H 0.486335000 -1.662526000 -1.697850000 C 1.391913000 -0.418551000 1.234898000 C 1.854442000 0.592657000 0.390637000 H 1.389586000 -0.377570000 2.317480000 H 2.534136000 1.374306000 0.714943000 C 1.895586000 0.004295000 -1.002415000 H 1.736741000 0.704796000 -1.824050000 H 2.882664000 -0.461646000 -1.145962000 H -0.155760000 1.866394000 1.083366000 O -1.692548000 0.034087000 1.231902000 O -2.541255000 -0.529452000 -0.688393000 N -1.718609000 0.068338000 0.000558000 TS1 for reaction 5 23 H -3.488534000 -0.549742000 -1.085831000 C -2.441652000 -0.783577000 -0.917048000 C 0.411247000 1.012706000 -0.216698000 C -0.637063000 -1.423147000 0.644153000 C 0.376140000 -1.242985000 -0.254404000 C -2.015545000 -1.200130000 0.296740000 C -0.735678000 1.522054000 -0.764146000 C 1.842312000 0.890608000 -0.610953000 O 2.493420000 -0.102485000 0.155743000 C 1.837162000 -1.371833000 0.078543000 H 0.146885000 1.087856000 2.210538000 C -1.297401000 1.761010000 0.616826000 H -1.797170000 -0.747589000 -1.787841000 C -0.198537000 1.257388000 1.199424000 H -0.400031000 -1.640201000 1.683072000 H 0.141429000 -1.226049000 -1.314227000 H -2.741051000 -1.272939000 1.104294000 H -1.027920000 1.813131000 -1.765187000 H 2.374887000 1.820964000 -0.379557000 H -2.249746000 2.131141000 0.979696000 H 1.930765000 0.705897000 -1.693149000 H 2.336941000 -1.984764000 -0.684811000 H 1.980270000 -1.850384000 1.052429000 TS1 for reaction 6 25 H -3.369371000 -0.502005000 -1.096451000 C -2.332601000 -0.779071000 -0.928136000 C 0.301398000 1.029983000 -0.225376000 C -0.570027000 -1.512764000 0.623404000 C 0.450439000 -1.266306000 -0.254531000 C -1.934305000 -1.260271000 0.280560000 C -0.921635000 1.401157000 -0.737136000 C 1.726716000 1.052356000 -0.675474000 C 1.920328000 -1.363105000 0.053893000 H 0.113507000 1.097360000 2.204376000 C -1.439454000 1.630046000 0.668935000 H -1.707119000 -0.821661000 -1.811667000 C -0.270323000 1.251109000 1.203314000 H -0.336534000 -1.769178000 1.655011000 H 0.214765000 -1.196535000 -1.312050000 H -2.666985000 -1.321981000 1.082508000 H -1.247183000 1.725420000 -1.718004000 H 2.138545000 2.061402000 -0.528770000 H -2.410014000 1.899314000 1.071117000 H 1.787853000 0.832567000 -1.748622000 H 2.416396000 -1.930129000 -0.742395000 H 2.086610000 -1.905657000 0.990992000 C 2.545124000 0.051567000 0.145968000 H 2.532367000 0.379616000 1.192336000 H 3.593193000 0.043263000 -0.170905000 TS1 for reaction 7 26 H 3.471508000 0.460796000 -1.421880000 C 2.463331000 0.751042000 -1.140623000 C -0.024131000 -1.105110000 -0.117695000 C 0.896205000 1.562393000 0.573500000 C -0.232352000 1.337871000 -0.156055000 C 2.211494000 1.280159000 0.085090000 C 1.211674000 -1.407833000 -0.630649000 C -1.404539000 -1.401077000 -0.606791000 O -2.444202000 -0.747332000 0.095753000 C -1.622471000 1.562298000 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-1.247891000 -0.278773000 -0.402363000 C -2.246147000 0.856206000 -0.218413000 H -3.221513000 0.381974000 -0.052117000 H -2.053776000 1.513346000 0.629520000 H -2.328184000 1.463127000 -1.123889000 C -1.576276000 -1.005641000 -1.704671000 H -2.632055000 -1.296415000 -1.659042000 H -1.460248000 -0.340863000 -2.565601000 H -0.990021000 -1.909366000 -1.875162000 N 3.418000000 -0.362415000 -0.408690000 H 3.862679000 -0.232882000 0.497531000 H 3.737201000 -1.269710000 -0.741957000 H 3.847569000 0.322904000 -1.026552000 TS1 for reaction 40 37 C 0.999396000 -2.368188000 -0.244001000 C 1.995285000 -1.654442000 0.479621000 C 3.337374000 -2.110635000 0.482929000 C 3.632511000 -3.251508000 -0.219381000 C 2.618510000 -3.942865000 -0.927823000 C 1.296210000 -3.524245000 -0.954432000 C -0.022759000 -0.620209000 0.689184000 C 1.391702000 -0.538617000 1.060087000 H 4.103704000 -1.565066000 1.023234000 H 4.646317000 -3.633882000 -0.243801000 H 2.889566000 -4.840486000 -1.474906000 H 0.541243000 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3.393429000 0.847327000 TS1 for reaction 41 37 C 1.151324000 -2.279459000 -0.353424000 C 2.075804000 -1.621564000 0.516378000 C 3.446992000 -2.000132000 0.517394000 C 3.838416000 -3.000486000 -0.331175000 C 2.894649000 -3.633383000 -1.182759000 C 1.549217000 -3.296397000 -1.210140000 C -0.012422000 -0.747794000 0.763477000 C 1.385025000 -0.651167000 1.223349000 H 4.154479000 -1.501399000 1.170289000 H 4.873927000 -3.317312000 -0.366169000 H 3.244002000 -4.418754000 -1.845384000 H 0.852373000 -3.796882000 -1.871465000 H -0.930891000 -1.979495000 -0.676956000 N -0.095725000 -1.740702000 -0.159413000 S -1.209200000 0.230062000 1.345901000 O -0.850628000 2.091586000 -0.140452000 C -2.653666000 -0.287043000 0.450480000 C -2.710427000 -0.164449000 -0.940518000 C -3.726627000 -0.769213000 1.200983000 C -3.869735000 -0.571160000 -1.589748000 H -1.876583000 0.262326000 -1.486528000 C -4.878142000 -1.166070000 0.529392000 H -3.666472000 -0.841055000 2.282034000 C -4.947427000 -1.069857000 -0.858408000 H -3.936606000 -0.480962000 -2.668471000 H -5.721753000 -1.547347000 1.094054000 H -5.851379000 -1.376436000 -1.373982000 C 1.893858000 0.306933000 2.227748000 H 2.834238000 -0.041094000 2.657590000 H 2.077338000 1.272822000 1.742310000 H 1.172908000 0.474760000 3.033113000 C 0.329562000 1.941357000 -0.555865000 O 0.864629000 0.873795000 -0.910940000 C 1.223730000 3.205871000 -0.518396000 F 2.195528000 3.142040000 -1.427967000 F 0.523370000 4.320341000 -0.719549000 F 1.807644000 3.303816000 0.699690000 TS1 for reaction 42 37 C 1.322646000 -2.235611000 -0.349120000 C 2.202234000 -1.501266000 0.510561000 C 3.602352000 -1.764828000 0.492697000 C 4.060898000 -2.731940000 -0.358223000 C 3.158822000 -3.447987000 -1.192220000 C 1.790697000 -3.223171000 -1.204846000 C 0.051263000 -0.815364000 0.792878000 C 1.442490000 -0.606030000 1.238275000 H 4.273577000 -1.206218000 1.134875000 H 5.117997000 -2.963177000 -0.408668000 H 3.562290000 -4.207552000 -1.853879000 H 1.127980000 -3.784555000 -1.851445000 H -0.782634000 -2.144379000 -0.619204000 N 0.041283000 -1.794406000 -0.148185000 S -1.194841000 0.092878000 1.371076000 O -0.993495000 2.065339000 0.019843000 C -2.603790000 -0.472390000 0.453898000 C -2.628203000 -0.374318000 -0.940278000 C -3.685247000 -0.960683000 1.187518000 C -3.763259000 -0.812809000 -1.609987000 H -1.784182000 0.046367000 -1.476369000 C -4.811994000 -1.391203000 0.494794000 H -3.648994000 -1.014378000 2.270344000 C -4.849006000 -1.319481000 -0.895635000 H -3.803164000 -0.746770000 -2.691668000 H -5.660874000 -1.781072000 1.045320000 H -5.733350000 -1.654158000 -1.427425000 C 1.880083000 0.390977000 2.237650000 H 2.862093000 0.135447000 2.637550000 H 1.953735000 1.374635000 1.758672000 H 1.167996000 0.477569000 3.063204000 C 0.140140000 1.983941000 -0.530289000 O 0.687427000 0.973845000 -0.996416000 C 0.960591000 3.300487000 -0.522825000 F 1.919137000 3.293063000 -1.451438000 F 0.189151000 4.373155000 -0.727904000 F 1.558406000 3.458185000 0.679594000 TS1 for reaction 43 37 C 1.347956000 -2.227128000 -0.348950000 C 2.220536000 -1.483274000 0.510260000 C 3.623609000 -1.731847000 0.491251000 C 4.091499000 -2.694132000 -0.359661000 C 3.196237000 -3.420490000 -1.192577000 C 1.826018000 -3.210447000 -1.204458000 C 0.063183000 -0.821170000 0.795022000 C 1.451845000 -0.597169000 1.239309000 H 4.289307000 -1.165979000 1.132795000 H 5.150888000 -2.914375000 -0.410989000 H 3.607366000 -4.176149000 -1.853979000 H 1.168771000 -3.779252000 -1.850096000 H -0.758611000 -2.160580000 -0.614885000 N 0.062768000 -1.798609000 -0.148383000 S -1.189655000 0.078380000 1.370323000 O -1.014035000 2.056497000 0.039394000 C -2.593816000 -0.498539000 0.453644000 C -2.617732000 -0.404572000 -0.940821000 C -3.672434000 -0.992002000 1.187945000 C -3.749201000 -0.852723000 -1.610097000 H -1.775838000 0.019488000 -1.477709000 C -4.795521000 -1.432508000 0.495544000 H -3.636598000 -1.042372000 2.270912000 C -4.831919000 -1.365013000 -0.895094000 H -3.788562000 -0.790400000 -2.692005000 H -5.641991000 -1.826895000 1.046539000 H -5.713371000 -1.707672000 -1.426586000 C 1.878683000 0.406737000 2.236608000 H 2.865311000 0.165345000 2.633787000 H 1.937080000 1.391083000 1.756895000 H 1.167892000 0.483725000 3.064233000 C 0.112393000 1.988955000 -0.529057000 O 0.662275000 0.989062000 -1.011113000 C 0.918046000 3.314766000 -0.523126000 F 1.874097000 3.319440000 -1.454433000 F 0.133598000 4.379000000 -0.725995000 F 1.516888000 3.479235000 0.677528000 TS1 for reaction 44 37 C 1.360896000 -2.222562000 -0.348718000 C 2.229933000 -1.473962000 0.510220000 C 3.634414000 -1.714998000 0.490536000 C 4.106933000 -2.674785000 -0.360449000 C 3.215107000 -3.406266000 -1.192839000 C 1.843927000 -3.203669000 -1.204224000 C 0.069523000 -0.823715000 0.796186000 C 1.456765000 -0.592346000 1.239868000 H 4.297369000 -1.145560000 1.131744000 H 5.167432000 -2.889479000 -0.412286000 H 3.630070000 -4.159863000 -1.854194000 H 1.189403000 -3.776100000 -1.849395000 H -0.746223000 -2.168495000 -0.612396000 N 0.073871000 -1.800446000 -0.148316000 S -1.186780000 0.071652000 1.369549000 O -1.024605000 2.051079000 0.048219000 C -2.588419000 -0.511829000 0.453439000 C -2.612262000 -0.420465000 -0.941197000 C -3.665340000 -1.008001000 1.188385000 C -3.741782000 -0.874195000 -1.609953000 H -1.771721000 0.005510000 -1.478740000 C -4.786446000 -1.454257000 0.496446000 H -3.629614000 -1.056224000 2.271439000 C -4.822679000 -1.389474000 -0.894314000 H -3.780997000 -0.814164000 -2.691990000 H -5.631486000 -1.851005000 1.047930000 H -5.702560000 -1.736722000 -1.425423000 C 1.878236000 0.414984000 2.236117000 H 2.867662000 0.181421000 2.630932000 H 1.927623000 1.399867000 1.756485000 H 1.168863000 0.486114000 3.065493000 C 0.098453000 1.991251000 -0.528749000 O 0.650443000 0.996776000 -1.018191000 C 0.895608000 3.322243000 -0.523323000 F 0.103847000 4.381647000 -0.724416000 F 1.495174000 3.490029000 0.676338000 F 1.850053000 3.333972000 -1.456253000 TS1 for reaction 45 18 C 1.166351000 0.815088000 -0.372557000 C 1.166351000 -0.815088000 -0.372557000 C 0.000000000 -1.381068000 0.273298000 C -1.166351000 -0.815088000 -0.372557000 C -1.166351000 0.815088000 -0.372557000 C 0.000000000 1.381068000 0.273298000 H 0.000000000 -2.379442000 0.683003000 H -2.148836000 -1.261400000 -0.277352000 H 2.148836000 -1.261400000 -0.277352000 H 2.148836000 1.261400000 -0.277352000 C 0.759214000 0.000000000 -1.573870000 H 1.337503000 0.000000000 -2.490476000 C -0.759214000 0.000000000 -1.573870000 H -1.337503000 0.000000000 -2.490476000 H 0.000000000 2.379442000 0.683003000 N 0.000000000 -0.574594000 2.090899000 N 0.000000000 0.574594000 2.090899000 H -2.148836000 1.261400000 -0.277352000 TS1 for reaction 46 26 C -1.429337000 0.389483000 -1.121437000 C -0.934758000 -0.902331000 -0.887646000 C -1.734004000 -1.772560000 -0.126709000 C -2.971010000 -1.370263000 0.360862000 C -3.465487000 -0.082683000 0.118586000 C -2.672465000 0.786288000 -0.631189000 S 0.670646000 -1.359031000 -1.432456000 C 1.757549000 -0.242912000 0.403634000 Cl 1.831128000 -1.596725000 1.562596000 C 1.012912000 0.837694000 0.829898000 C 0.931482000 2.128993000 0.194531000 O 1.544185000 2.467754000 -0.823468000 C -0.018460000 3.111285000 0.869549000 Cl 3.333050000 -0.013821000 -0.378386000 H 0.069853000 4.091889000 0.397330000 H -1.050618000 2.755634000 0.769916000 H 0.195422000 3.199726000 1.940166000 H 0.309776000 0.643623000 1.632481000 H -1.370974000 -2.774624000 0.084831000 H -3.565037000 -2.066707000 0.949088000 C -4.820776000 0.336789000 0.631010000 H -3.027154000 1.795051000 -0.833343000 H -0.829332000 1.087318000 -1.697286000 H -5.614805000 0.037623000 -0.064171000 H -4.883852000 1.422471000 0.753188000 H -5.041987000 -0.128942000 1.596748000 TS1 for reaction 47 21 C -1.055705000 0.232877000 -0.642598000 C -0.064341000 1.313311000 -0.756687000 C 0.039687000 2.073813000 0.462727000 C 1.146621000 0.869209000 -1.316798000 C 1.821449000 -0.325368000 0.003048000 C 3.004505000 -0.815781000 -0.312381000 C 0.849700000 -0.328556000 1.008394000 C 0.657533000 0.943855000 1.669890000 C -0.436056000 -0.869226000 0.522429000 F -0.347595000 -2.059253000 -0.098627000 F -1.247273000 -0.482060000 -1.769189000 H 1.965207000 1.586215000 -1.347490000 F -1.387506000 -0.961187000 1.476212000 F -2.263469000 0.622194000 -0.183865000 H 3.507738000 -0.556422000 -1.238876000 H 3.507417000 -1.509302000 0.354454000 H 1.096685000 0.209150000 -2.180273000 H 1.582513000 1.398755000 2.022284000 H -0.107165000 0.929824000 2.445322000 H 0.784434000 2.868617000 0.425087000 H -0.904600000 2.431114000 0.870564000 TS1 for reaction 48 21 C 1.179606000 -2.047883000 -0.171502000 C 0.014210000 -1.660974000 0.456907000 C 0.133721000 -1.409881000 1.921274000 C 1.016421000 -0.069822000 2.125791000 C 1.328430000 0.519327000 0.787194000 C 2.276891000 -0.158366000 0.073211000 C 3.475501000 -0.298849000 -0.439816000 C 0.212552000 1.053618000 0.065879000 H 1.943435000 -0.338257000 2.635506000 H 0.654740000 -2.237908000 2.406425000 C -0.895760000 -0.808419000 -0.243416000 H 1.240664000 -2.134272000 -1.250912000 H 0.459063000 0.625054000 2.754586000 H -0.830854000 -1.276741000 2.410418000 H 3.776090000 -1.191302000 -0.979498000 H 4.208352000 0.498993000 -0.345967000 H 1.908041000 -2.617178000 0.398295000 Cl 0.531579000 1.706403000 -1.529508000 Cl -0.878474000 2.101725000 0.961573000 Cl -1.036055000 -1.016317000 -1.981652000 Cl -2.488165000 -0.558922000 0.462412000 b) mPW1k/6-31G(d) level of theory employing the CPCM solvation model. TS1 for reaction 1 38 H -0.098428000 2.783807000 -2.772268000 H 0.142368000 3.204383000 2.634480000 C -2.445963000 0.310216000 -1.111560000 C -2.926671000 -0.836745000 -1.711668000 H -3.016084000 1.226370000 -1.122507000 C -1.191977000 0.314638000 -0.515411000 H -1.575336000 3.316965000 3.079672000 H -0.963658000 4.243842000 1.689951000 C -2.942939000 -2.282695000 0.762407000 O -0.416926000 -0.681630000 -0.444303000 P -0.437675000 1.855631000 0.133633000 O -1.218388000 2.201376000 1.433540000 O -0.660009000 3.081884000 -0.805508000 O 1.022555000 1.495576000 0.305235000 C -0.868326000 3.327664000 2.261737000 C 0.181069000 3.403213000 -1.928151000 H 1.221866000 3.249072000 -1.669582000 H -0.008606000 4.446302000 -2.143004000 C -4.081762000 -1.876104000 0.131102000 H -3.437743000 0.586431000 2.340394000 C -4.088709000 -0.821243000 -2.635544000 C -4.580897000 -0.641351000 0.808978000 H -4.883247000 0.170273000 0.149873000 H -2.249712000 -1.674207000 -1.785835000 H -4.676615000 -2.482231000 -0.531305000 C -2.552415000 -1.299001000 1.729465000 H -5.470084000 -0.895641000 1.396731000 H -2.402887000 -3.193588000 0.559123000 C -3.464039000 -0.300764000 1.729983000 H -1.655903000 -1.345562000 2.324480000 H -4.540841000 -1.801582000 -2.747628000 H -4.844850000 -0.097517000 -2.343115000 H -3.713441000 -0.529174000 -3.620124000 Cl 1.915344000 -2.820650000 -0.425797000 Sn 1.661661000 -0.494623000 0.006725000 Cl 3.903780000 0.120324000 0.500513000 Cl 1.106572000 -0.857736000 2.319413000 Cl 1.875082000 0.094776000 -2.324707000 TS1 for reaction 2 24 C -3.449392000 1.856691000 0.068609000 C -2.425442000 1.317936000 0.776686000 H -4.265375000 2.316606000 0.601262000 H -2.371836000 1.201261000 1.842546000 C -3.286866000 -1.449614000 -0.600782000 C -3.613016000 -1.498415000 0.709740000 H -2.498924000 -2.004538000 -1.082733000 H -3.142873000 -2.110654000 1.462658000 C -4.141537000 -0.499289000 -1.258859000 C -4.976667000 0.071150000 -0.342204000 H -4.107911000 -0.263846000 -2.311066000 H -5.800664000 0.729396000 -0.567149000 C -4.794630000 -0.630376000 0.964783000 H -4.699288000 0.016692000 1.835238000 H -5.673065000 -1.258071000 1.153959000 H -3.338769000 2.089626000 -0.976490000 O -1.205737000 0.902385000 -1.098833000 N -1.304372000 0.882172000 0.101366000 O -0.349388000 0.466153000 0.832798000 Sn 1.595804000 -0.041085000 0.034874000 Cl 2.054750000 -0.418929000 2.280247000 Cl 0.568858000 -1.808052000 -1.078142000 Cl 3.777364000 -0.579715000 -0.763358000 Cl 1.705229000 2.171744000 -0.685280000 TS1 for reaction 3 33 H 4.075765000 -1.806185000 -1.580423000 H 3.142815000 1.730401000 1.855258000 C -0.919476000 0.849235000 -0.580577000 C -2.139099000 0.641900000 -1.211192000 H -0.689719000 1.765763000 -0.059453000 C 0.097384000 -0.141543000 -0.729706000 H 2.919099000 3.216991000 0.907308000 H 3.942128000 1.910920000 0.275512000 C -2.557276000 -1.658396000 0.238659000 O -0.035046000 -1.183023000 -1.360821000 P 1.692513000 0.040578000 0.164710000 O 1.900831000 1.620928000 0.204690000 O 2.808352000 -0.393080000 -0.890720000 O 1.773074000 -0.662460000 1.457423000 C 3.050652000 2.141995000 0.853275000 C 3.129635000 -1.767563000 -1.050820000 H 3.230004000 -2.249178000 -0.081708000 H 2.354327000 -2.257695000 -1.631656000 C -3.233720000 -0.444949000 0.162228000 H -0.828637000 0.072976000 2.441812000 C -3.063418000 1.791592000 -1.491902000 C -2.832241000 0.341906000 1.379882000 H -3.549002000 0.114404000 2.178085000 H -2.132517000 -0.139041000 -1.958622000 H -4.211816000 -0.353651000 -0.287121000 C -1.506386000 -1.551081000 1.164204000 H -2.805591000 1.420832000 1.268244000 H -2.740970000 -2.513157000 -0.391943000 C -1.536153000 -0.302817000 1.721335000 H -0.729760000 -2.280457000 1.319908000 H -4.078619000 1.465127000 -1.707756000 H -3.098649000 2.500533000 -0.666733000 H -2.703645000 2.332155000 -2.368261000 TS1 for reaction 4 19 C 0.080338000 1.660528000 0.076481000 C -0.718009000 0.822725000 -0.655359000 H 0.583017000 2.465277000 -0.437699000 H -0.845462000 0.838487000 -1.721573000 C 0.775706000 -1.409856000 0.451250000 C 0.857464000 -1.063946000 -0.871399000 H 0.209076000 -2.233555000 0.852584000 H 0.460126000 -1.634015000 -1.695655000 C 1.419647000 -0.423436000 1.218519000 C 1.878990000 0.578641000 0.380849000 H 1.440512000 -0.394791000 2.295965000 H 2.550693000 1.363373000 0.694880000 C 1.871402000 0.018572000 -1.011762000 H 1.698413000 0.729233000 -1.814246000 H 2.846464000 -0.449500000 -1.190465000 H -0.163284000 1.828192000 1.111603000 O -1.691813000 0.014265000 1.224441000 O -2.528764000 -0.518897000 -0.684545000 N -1.715451000 0.060712000 0.007709000 TS1 for reaction 5 23 H -3.542731000 -0.595473000 -1.041274000 C -2.494396000 -0.805768000 -0.888789000 C 0.461529000 1.078510000 -0.218849000 C -0.649530000 -1.390436000 0.645594000 C 0.344003000 -1.284795000 -0.264602000 C -2.035591000 -1.164145000 0.319399000 C -0.655866000 1.585175000 -0.787935000 C 1.877922000 0.848272000 -0.583757000 O 2.448995000 -0.167377000 0.197360000 C 1.799115000 -1.420282000 0.047287000 H 0.139848000 1.118677000 2.192160000 C -1.264191000 1.790577000 0.580722000 H -1.863944000 -0.755223000 -1.762638000 C -0.182398000 1.288104000 1.179236000 H -0.403839000 -1.590919000 1.680114000 H 0.090506000 -1.224356000 -1.312434000 H -2.738691000 -1.226939000 1.139906000 H -0.941387000 1.851753000 -1.791866000 H 2.464779000 1.739861000 -0.355293000 H -2.219994000 2.155413000 0.921927000 H 1.974635000 0.650091000 -1.655920000 H 2.293697000 -1.983855000 -0.748048000 H 1.951583000 -1.951287000 0.984656000 TS1 for reaction 6 25 H -3.405462000 -0.560959000 -1.074687000 C -2.367136000 -0.811088000 -0.911491000 C 0.329950000 1.065416000 -0.222947000 C -0.572311000 -1.469968000 0.632315000 C 0.431843000 -1.275352000 -0.260963000 C -1.941837000 -1.228671000 0.298832000 C -0.867752000 1.444239000 -0.753241000 C 1.753669000 1.035816000 -0.646291000 C 1.895753000 -1.387990000 0.023405000 H 0.085466000 1.098539000 2.195104000 C -1.425701000 1.633623000 0.634523000 H -1.740494000 -0.825251000 -1.788194000 C -0.274742000 1.249286000 1.191130000 H -0.332612000 -1.716220000 1.658683000 H 0.175468000 -1.186777000 -1.306100000 H -2.659645000 -1.286466000 1.106875000 H -1.191806000 1.733580000 -1.739215000 H 2.194787000 2.023977000 -0.480980000 H -2.399255000 1.902725000 1.013527000 H 1.822872000 0.833046000 -1.716328000 H 2.376545000 -1.921874000 -0.797054000 H 2.071682000 -1.968054000 0.929070000 C 2.527086000 0.007070000 0.165609000 H 2.491043000 0.306873000 1.213701000 H 3.578479000 -0.007432000 -0.119682000 TS1 for reaction 7 26 H 3.505679000 0.578882000 -1.383305000 C 2.490723000 0.829616000 -1.111166000 C -0.034733000 -1.166428000 -0.124315000 C 0.869478000 1.524650000 0.603614000 C -0.237117000 1.360000000 -0.152961000 C 2.197275000 1.268178000 0.127929000 C 1.177636000 -1.438281000 -0.669077000 C -1.428269000 -1.416493000 -0.570556000 O -2.421098000 -0.718890000 0.136314000 C -1.629172000 1.589983000 0.329464000 H 0.238519000 -1.074351000 2.277670000 C 1.785269000 -1.508672000 0.722061000 H 1.768340000 0.818949000 -1.911375000 C 0.605125000 -1.231430000 1.276863000 H 0.755323000 1.781379000 1.649008000 H -0.133263000 1.223616000 -1.221114000 H 2.997646000 1.345872000 0.852143000 H 1.498732000 -1.772806000 -1.641986000 H -1.658487000 -2.471201000 -0.398942000 H 2.786505000 -1.662748000 1.091261000 H -1.516008000 -1.235654000 -1.646690000 H -3.629979000 0.868604000 0.083460000 H -1.956793000 2.594157000 0.040724000 H -1.669262000 1.544551000 1.418031000 C -2.628818000 0.610653000 -0.256782000 H -2.622550000 0.681222000 -1.349848000 TS1 for reaction 8 28 H 3.481119000 0.518771000 -1.399575000 C 2.471499000 0.790600000 -1.127134000 C 0.018451000 -1.198288000 -0.127042000 C 0.871694000 1.558012000 0.569153000 C -0.243364000 1.360143000 -0.167643000 C 2.194347000 1.279790000 0.099445000 C 1.260445000 -1.420762000 -0.632499000 C -1.353997000 -1.491715000 -0.619249000 C -1.627007000 1.626457000 0.325954000 H 0.226111000 -1.037300000 2.279576000 C 1.829532000 -1.441418000 0.778752000 H 1.748613000 0.786505000 -1.926630000 C 0.621012000 -1.208755000 1.291138000 H 0.764477000 1.856351000 1.604715000 H -0.153940000 1.174221000 -1.229329000 H 2.999779000 1.372601000 0.816130000 H 1.615417000 -1.788760000 -1.581658000 H -1.516421000 -2.567954000 -0.489126000 H 2.824813000 -1.539621000 1.181858000 H -1.397560000 -1.312639000 -1.695957000 H -3.658075000 1.023594000 0.093367000 H -1.902332000 2.654595000 0.068486000 H -1.648503000 1.569747000 1.416232000 C -2.679485000 0.697393000 -0.261858000 H -2.696883000 0.814234000 -1.348924000 C -2.506374000 -0.774649000 0.078027000 H -3.426271000 -1.295530000 -0.191297000 H -2.400863000 -0.889668000 1.159864000 TS1 for reaction 9 32 C -0.856805000 -0.726482000 0.207875000 C 0.033064000 -1.493448000 -0.497428000 C 1.169132000 -1.823837000 0.445485000 C 0.937439000 -0.976147000 1.629646000 C -0.273529000 -0.404355000 1.499089000 O 2.045250000 -2.628289000 0.255132000 C -2.182360000 -0.369244000 -0.276120000 O -2.561397000 -0.531402000 -1.410465000 O -2.948543000 0.163760000 0.680166000 C -4.252217000 0.528151000 0.271907000 C 1.336976000 -0.215743000 -1.662731000 C 1.893578000 0.656041000 -0.760066000 C 1.121860000 1.757343000 -0.226830000 C -0.160727000 1.958100000 -0.589662000 H -0.740806000 2.746513000 -0.132581000 C 1.747918000 2.634988000 0.817025000 C 3.314887000 0.453923000 -0.328605000 H 1.948695000 -1.008375000 -2.069345000 H -0.211653000 -2.093902000 -1.357531000 H -0.767433000 0.223620000 2.222420000 H 1.606711000 -0.928694000 2.470941000 H -4.737289000 0.930712000 1.153562000 H -4.213957000 1.276955000 -0.514796000 H -4.794903000 -0.337691000 -0.096784000 H -0.643740000 1.421544000 -1.388655000 H 0.475734000 0.053393000 -2.252835000 H 3.469297000 0.663450000 0.726372000 H 3.634043000 -0.567458000 -0.519651000 H 3.975757000 1.118834000 -0.889831000 H 1.075135000 3.439647000 1.101723000 H 1.994054000 2.068470000 1.715184000 H 2.672577000 3.084698000 0.455636000 TS1 for reaction 10 32 C -1.356850000 -2.351605000 -0.495788000 C -1.732023000 -1.195387000 0.416091000 C -1.443196000 -0.044604000 -0.289059000 C -0.678096000 -0.392599000 -1.454285000 C -0.524140000 -1.734365000 -1.541917000 C -0.190054000 -1.679322000 1.667148000 C 0.942939000 -1.752280000 0.886529000 C 1.750057000 -0.616713000 0.531325000 H -0.264030000 0.340296000 -2.127009000 O -1.697004000 -3.497882000 -0.369469000 H 1.268847000 -2.719042000 0.529391000 H -0.626949000 -2.603398000 2.016285000 H -0.359746000 -0.823086000 2.303108000 C -1.806922000 1.290494000 0.159442000 H -2.508783000 -1.270483000 1.160016000 H -0.009915000 -2.290998000 -2.305770000 O -1.625467000 2.214619000 -0.786983000 O -2.223239000 1.548918000 1.263109000 C -1.959409000 3.535479000 -0.410365000 H -1.760590000 4.150892000 -1.279985000 H -3.007195000 3.601501000 -0.131023000 H -1.353367000 3.861135000 0.430983000 C 2.913985000 -0.800817000 -0.230512000 C 3.687157000 0.271177000 -0.613949000 C 3.313602000 1.563634000 -0.256243000 C 2.169913000 1.765695000 0.494675000 C 1.393434000 0.688692000 0.892872000 H 3.197176000 -1.803256000 -0.519697000 H 4.582349000 0.109199000 -1.196121000 H 3.919674000 2.404724000 -0.559061000 H 1.881348000 2.765717000 0.782958000 H 0.524491000 0.866684000 1.506892000 TS1 for reaction 11 36 C -2.257444000 -1.599068000 -0.582760000 C -2.148002000 -0.405193000 0.341314000 C -1.332616000 0.503107000 -0.283215000 C -0.765239000 -0.115339000 -1.466753000 C -1.229785000 -1.370264000 -1.617406000 C -0.989248000 -1.569736000 1.736357000 C 0.069017000 -2.027978000 0.999418000 C 1.206727000 -1.244367000 0.627080000 C 1.304125000 0.063792000 0.957701000 C 2.412303000 0.956950000 0.510233000 C 3.250253000 0.348103000 -0.602652000 C 3.543548000 -1.111993000 -0.306377000 C 2.250878000 -1.907099000 -0.233194000 H -0.060243000 0.387438000 -2.108515000 O -3.045870000 -2.503300000 -0.490283000 H 4.198949000 -1.537608000 -1.065765000 H 2.706691000 0.420012000 -1.547114000 H 4.172922000 0.914027000 -0.727560000 H 3.044396000 1.186092000 1.375006000 H 1.993544000 1.913910000 0.194043000 H 1.841336000 -2.046640000 -1.237270000 H 2.446211000 -2.909149000 0.152309000 H 0.591894000 0.498012000 1.644394000 H 4.073032000 -1.187297000 0.646080000 H 0.022278000 -3.037665000 0.612453000 H -1.781403000 -2.254007000 2.001393000 H -0.897135000 -0.695817000 2.363270000 C -1.147730000 1.871059000 0.177650000 H -2.894835000 -0.161530000 1.078408000 H -1.005338000 -2.070974000 -2.402555000 O -0.493334000 2.627726000 -0.711560000 O -1.537248000 2.294872000 1.238081000 C -0.330858000 3.983072000 -0.339988000 H 0.210756000 4.450494000 -1.154129000 H -1.297368000 4.460559000 -0.205509000 H 0.230353000 4.065484000 0.586712000 TS1 for reaction 12 29 C 1.789520000 -1.846313000 -0.503836000 C 0.594713000 -1.797948000 0.428693000 C -0.402033000 -1.138714000 -0.252478000 C 0.153126000 -0.574608000 -1.461508000 C 1.455700000 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-1.902564000 H -0.633193000 -2.132048000 -0.700594000 N 0.165228000 -1.753645000 -0.220258000 S -1.170215000 0.019192000 1.325885000 O -1.109160000 1.975360000 -0.083564000 C -2.556344000 -0.608553000 0.445886000 C -2.620327000 -0.534163000 -0.942576000 C -3.601080000 -1.116541000 1.209398000 C -3.749633000 -1.022176000 -1.573539000 H -1.817484000 -0.081261000 -1.503170000 C -4.722774000 -1.596703000 0.556239000 H -3.537384000 -1.146015000 2.286236000 C -4.794098000 -1.552912000 -0.827802000 H -3.818916000 -0.975070000 -2.649116000 H -5.540124000 -2.002320000 1.131601000 H -5.673654000 -1.925581000 -1.329990000 C 1.856835000 0.436019000 2.237631000 H 2.840918000 0.220674000 2.639565000 H 1.880626000 1.434556000 1.799988000 H 1.137455000 0.453194000 3.053863000 C 0.054724000 1.998529000 -0.543059000 O 0.723359000 1.046834000 -0.952038000 C 0.745836000 3.372561000 -0.498414000 F 1.697242000 3.473899000 -1.414326000 F -0.110433000 4.367709000 -0.681484000 F 1.317862000 3.551895000 0.699060000 TS1 for reaction 43 37 C 1.486664000 -2.141801000 -0.392047000 C 2.308558000 -1.384913000 0.495694000 C 3.711513000 -1.593875000 0.518879000 C 4.230720000 -2.531258000 -0.320791000 C 3.385725000 -3.267748000 -1.183516000 C 2.014437000 -3.095469000 -1.236628000 C 0.133305000 -0.803368000 0.727921000 C 1.494972000 -0.535182000 1.209406000 H 4.339061000 -1.021769000 1.183234000 H 5.290858000 -2.723670000 -0.338737000 H 3.835107000 -4.002454000 -1.834364000 H 1.398644000 -3.673364000 -1.905408000 H -0.604051000 -2.150774000 -0.696013000 N 0.190046000 -1.758039000 -0.219866000 S -1.165451000 -0.002726000 1.329203000 O -1.134467000 1.966178000 -0.059814000 C -2.544606000 -0.640922000 0.446423000 C -2.605243000 -0.568164000 -0.942294000 C -3.587966000 -1.155126000 1.207627000 C -3.729562000 -1.064016000 -1.575883000 H -1.803399000 -0.111520000 -1.501392000 C -4.704642000 -1.643320000 0.551798000 H -3.526818000 -1.183404000 2.284619000 C -4.772516000 -1.601057000 -0.832446000 H -3.796083000 -1.018614000 -2.651694000 H -5.520722000 -2.054075000 1.125296000 H -5.648148000 -1.980101000 -1.336709000 C 1.853585000 0.451664000 2.239304000 H 2.843353000 0.254279000 2.636319000 H 1.856576000 1.451088000 1.803019000 H 1.137842000 0.454258000 3.058937000 C 0.021850000 2.003278000 -0.538067000 O 0.695075000 1.062212000 -0.961792000 C 0.696421000 3.385941000 -0.498951000 F 1.638782000 3.499910000 -1.422988000 F -0.173652000 4.370984000 -0.675019000 F 1.276039000 3.572987000 0.693450000 TS1 for reaction 44 37 C 1.501403000 -2.135080000 -0.392379000 C 2.318810000 -1.373289000 0.495582000 C 3.723260000 -1.572944000 0.517831000 C 4.248144000 -2.506171000 -0.322776000 C 3.407489000 -3.247694000 -1.185621000 C 2.035080000 -3.084592000 -1.237915000 C 0.139949000 -0.806878000 0.729658000 C 1.500037000 -0.529865000 1.210524000 H 4.347307000 -0.997359000 1.182444000 H 5.309499000 -2.691639000 -0.341446000 H 3.861424000 -3.978897000 -1.837240000 H 1.422807000 -3.666013000 -1.906830000 H -0.589385000 -2.159351000 -0.693834000 N 0.202501000 -1.759811000 -0.219589000 S -1.162868000 -0.013477000 1.331069000 O -1.147300000 1.961507000 -0.047895000 C -2.538371000 -0.657155000 0.446854000 C -2.597395000 -0.584863000 -0.941967000 C -3.580761000 -1.175163000 1.206791000 C -3.718987000 -1.084970000 -1.576970000 H -1.796262000 -0.125821000 -1.500179000 C -4.694700000 -1.667687000 0.549525000 H -3.520860000 -1.203118000 2.283849000 C -4.760900000 -1.625840000 -0.834803000 H -3.784170000 -1.040151000 -2.652881000 H -5.509926000 -2.081542000 1.122000000 H -5.634389000 -2.008330000 -1.340178000 C 1.852341000 0.459697000 2.240039000 H 2.844728000 0.271034000 2.634682000 H 1.845305000 1.459388000 1.804376000 H 1.138458000 0.455350000 3.061301000 C 0.005023000 2.005575000 -0.535526000 O 0.680367000 1.069786000 -0.966592000 C 0.671225000 3.392485000 -0.499257000 F 1.609459000 3.512427000 -1.426859000 F -0.205675000 4.372257000 -0.672608000 F 1.253928000 3.583874000 0.690833000 TS1 for reaction 45 18 C 1.158121000 0.810006000 -0.372975000 C 1.158121000 -0.810006000 -0.372975000 C 0.000000000 -1.378440000 0.262710000 C -1.158121000 -0.810006000 -0.372975000 C -1.158121000 0.810006000 -0.372975000 C 0.000000000 1.378440000 0.262710000 H 0.000000000 -2.363628000 0.688878000 H -2.138352000 -1.248405000 -0.276723000 H 2.138352000 -1.248405000 -0.276723000 H 2.138352000 1.248405000 -0.276723000 C 0.754825000 0.000000000 -1.566043000 H 1.332376000 0.000000000 -2.477022000 C -0.754825000 0.000000000 -1.566043000 H -1.332376000 0.000000000 -2.477022000 H 0.000000000 2.363628000 0.688878000 N 0.000000000 -0.568617000 2.091041000 N 0.000000000 0.568617000 2.091041000 H -2.138352000 1.248405000 -0.276723000 TS1 for reaction 46 26 C -1.455275000 0.453967000 -1.018956000 C -1.035142000 -0.864192000 -0.823993000 C -1.904108000 -1.718822000 -0.132734000 C -3.132826000 -1.278893000 0.320168000 C -3.552912000 0.036350000 0.116620000 C -2.691257000 0.889683000 -0.558974000 S 0.533668000 -1.393309000 -1.371158000 C 1.774550000 -0.299406000 0.409650000 Cl 1.751048000 -1.602860000 1.591147000 C 1.143311000 0.851857000 0.805543000 C 1.186689000 2.124430000 0.141115000 O 1.785564000 2.359682000 -0.902890000 C 0.409321000 3.224943000 0.828298000 Cl 3.302473000 -0.252021000 -0.440778000 H 0.540429000 4.157129000 0.286999000 H -0.650963000 2.975062000 0.861171000 H 0.742839000 3.354115000 1.857490000 H 0.465196000 0.757551000 1.638822000 H -1.602742000 -2.741760000 0.042515000 H -3.781494000 -1.967792000 0.845726000 C -4.892471000 0.498808000 0.605865000 H -2.989263000 1.915053000 -0.735433000 H -0.811157000 1.135306000 -1.554704000 H -5.703642000 -0.015808000 0.089454000 H -5.024496000 1.566961000 0.447359000 H -5.017047000 0.300304000 1.670356000 TS1 for reaction 47 21 C -1.037490000 0.210211000 -0.649690000 C -0.059074000 1.290471000 -0.778474000 C 0.028254000 2.068353000 0.421252000 C 1.152811000 0.837078000 -1.313841000 C 1.807522000 -0.322347000 0.015080000 C 2.981825000 -0.826429000 -0.287468000 C 0.839070000 -0.305298000 1.016390000 C 0.643280000 0.974527000 1.644033000 C -0.441201000 -0.843567000 0.536083000 F -0.360866000 -2.044724000 -0.040694000 F -1.203409000 -0.526665000 -1.753701000 H 1.966706000 1.550439000 -1.352936000 F -1.390252000 -0.898311000 1.480561000 F -2.246530000 0.601067000 -0.227601000 H 3.488089000 -0.591804000 -1.212007000 H 3.474863000 -1.506820000 0.390986000 H 1.107221000 0.167675000 -2.163197000 H 1.560929000 1.437835000 1.987065000 H -0.119177000 0.974902000 2.414199000 H 0.760063000 2.867130000 0.377105000 H -0.919161000 2.420354000 0.811512000 TS1 for reaction 48 21 C 1.195182000 -1.998867000 -0.298251000 C 0.033295000 -1.672008000 0.356432000 C 0.156089000 -1.513515000 1.823656000 C 0.988468000 -0.170395000 2.107635000 C 1.309627000 0.486117000 0.813482000 C 2.266670000 -0.141123000 0.075950000 C 3.467986000 -0.240088000 -0.425558000 C 0.197336000 1.037744000 0.112649000 H 1.905678000 -0.434596000 2.625289000 H 0.706080000 -2.349630000 2.246441000 C -0.883779000 -0.788742000 -0.280153000 H 1.249420000 -2.008224000 -1.375824000 H 0.402580000 0.478474000 2.750098000 H -0.803568000 -1.448604000 2.324066000 H 3.787823000 -1.090833000 -1.008246000 H 4.185503000 0.555966000 -0.276840000 H 1.928642000 -2.595363000 0.224286000 Cl 0.520105000 1.752257000 -1.436618000 Cl -0.895795000 2.028591000 1.037073000 Cl -1.040114000 -0.899508000 -2.008672000 Cl -2.451691000 -0.593218000 0.453846000 iii) Transition States (TS1, TS_2A and TS_2B) for the trifurcating reaction 63 a) B3LYP+D3/def2-TZVP level of theory employing the CPCM solvation model. TS1 36 C 1.095136000 0.743092000 -0.079579000 C 0.342344000 0.648582000 1.191208000 C 0.467107000 1.001614000 -1.318796000 C -0.671283000 1.626529000 1.529231000 C -0.766681000 1.601828000 -1.574027000 C -1.566953000 2.246716000 0.710556000 C -1.676538000 2.151423000 -0.693248000 H -0.768630000 1.822517000 2.591697000 H -2.300767000 2.880309000 1.197826000 H -2.538541000 2.636998000 -1.136533000 H -1.019031000 1.686892000 -2.625564000 C -0.534057000 -1.720072000 -1.045115000 H 1.076042000 0.810865000 -2.193951000 C -0.403702000 -1.087961000 1.192846000 H 1.012184000 0.501596000 2.030275000 C -1.326566000 -1.154186000 0.013468000 C 0.699180000 -1.942177000 0.847113000 H -0.800154000 -1.116186000 2.198924000 C 0.634217000 -2.251617000 -0.507532000 H -0.833823000 -1.805473000 -2.076593000 H 1.504455000 -2.203758000 1.515922000 H 1.392962000 -2.780763000 -1.064325000 C -2.641462000 -0.824404000 -0.026676000 C -3.472959000 -0.976075000 -1.265371000 C -3.410871000 -0.415925000 1.192530000 H -2.776331000 -0.137086000 2.028595000 H -4.050395000 -1.246779000 1.512316000 H -4.073367000 0.423054000 0.970921000 H -2.888666000 -1.190163000 -2.156050000 H -4.047586000 -0.064277000 -1.444275000 H -4.200605000 -1.783978000 -1.133210000 C 2.439974000 0.355959000 -0.048523000 C 3.122106000 0.079349000 1.163657000 N 3.662280000 -0.145672000 2.160972000 C 3.199570000 0.226406000 -1.240034000 N 3.786417000 0.104492000 -2.227575000 TS_2A 36 C 1.11070 0.65992 0.14301 C 0.38142 -0.01842 1.28065 C 0.44905 1.43662 -0.83721 C -0.48905 0.90468 2.07566 C -0.84980 1.90423 -0.83260 C -1.48176 1.65850 1.58319 C -1.80371 1.83231 0.18843 H -0.34096 0.87582 3.14857 H -2.12900 2.16940 2.28831 H -2.74737 2.32303 -0.01628 H -1.18038 2.36614 -1.75637 C -0.75719 -1.50547 -1.53781 H 1.03884 1.69837 -1.70726 C -0.40135 -1.33916 0.75923 H 1.12366 -0.41971 1.96632 C -1.35368 -1.03129 -0.38519 C 0.60157 -2.24262 0.13064 H -0.87487 -1.76395 1.64348 C 0.40269 -2.28103 -1.20871 H -1.14064 -1.38417 -2.53944 H 1.41554 -2.69696 0.67448 H 1.01272 -2.80720 -1.92826 C -2.59523 -0.37723 -0.29869 C 2.47643 0.39276 0.01220 C 3.20096 -0.40715 0.93083 N 3.80754 -1.04872 1.67818 C 3.24346 0.92562 -1.05618 N 3.85995 1.35601 -1.93388 C -3.36936 -0.09515 -1.55709 H -4.12997 0.66433 -1.37880 H -2.73328 0.23633 -2.37476 H -3.88857 -1.00536 -1.87693 C -3.44208 -0.52517 0.93307 H -4.02719 -1.44651 0.82334 H -2.86004 -0.60932 1.84581 H -4.14956 0.29710 1.03701 TS_2B 36 C -1.00769 0.85335 0.33427 C -0.19079 0.96989 -0.92559 C -0.56215 0.95578 1.61191 C 0.90354 1.98288 -0.96223 C 0.71862 1.38652 2.09406 C 1.71825 2.38907 0.02522 C 1.71451 1.99970 1.41197 H 1.07535 2.41310 -1.94322 H 2.49168 3.09919 -0.24944 H 2.58936 2.29355 1.98124 H 0.87611 1.23309 3.15570 C 0.49881 -2.12670 0.46975 H -1.26436 0.67719 2.39011 C 0.18415 -0.55698 -1.27962 H -0.87186 1.23812 -1.73574 C 1.21624 -1.17306 -0.34084 C -1.04918 -1.38902 -1.03102 H 0.48021 -0.58919 -2.32789 C -0.77146 -2.31781 0.00089 H 0.93381 -2.69202 1.27997 H -1.81188 -1.53041 -1.78138 H -1.47887 -3.03775 0.38334 C 2.55440 -0.98578 -0.35298 C -2.26745 0.18532 0.02932 C -3.06230 0.61413 -1.07243 N -3.69153 0.92596 -1.99017 C -2.99863 -0.46520 1.06130 N -3.55171 -1.04026 1.89599 C 3.26359 -0.19148 -1.40776 H 3.84112 0.62044 -0.95927 H 3.98047 -0.84075 -1.92174 H 2.59894 0.23846 -2.15111 C 3.47708 -1.62674 0.64323 H 4.13650 -2.34442 0.14511 H 4.12500 -0.86366 1.08371 H 2.96382 -2.13809 1.45316 b) wB97X-D/6-31G(d) level of theory employing the CPCM solvation model. TS1 36 C 1.075309000 0.766660000 0.076011000 C 0.338599000 0.468980000 1.313031000 C 0.425839000 1.199480000 -1.111319000 C -0.722521000 1.301950000 1.801171000 C -0.805961000 1.840020000 -1.259379000 C -1.641221000 2.033710000 1.095181000 C -1.730831000 2.209390000 -0.299579000 H -0.849571000 1.281720000 2.881521000 H -2.409092000 2.531110000 1.684261000 H -2.596722000 2.762330000 -0.656159000 H -1.053371000 2.112090000 -2.283219000 C -0.450201000 -1.419210000 -1.348929000 H 1.037319000 1.159870000 -2.008509000 C -0.383731000 -1.353100000 0.977161000 H 1.000709000 0.159000000 2.117191000 C -1.284361000 -1.151940000 -0.194779000 C 0.742769000 -2.055560000 0.476511000 H -0.767151000 -1.548010000 1.972611000 C 0.715129000 -2.038630000 -0.924409000 H -0.738861000 -1.278320000 -2.381599000 H 1.544729000 -2.453290000 1.086181000 H 1.506809000 -2.398640000 -1.569749000 C -2.602111000 -0.842310000 -0.180689000 C -3.417021000 -0.713830000 -1.436699000 C -3.393111000 -0.723140000 1.090761000 H -2.766381000 -0.634320000 1.978901000 H -4.033051000 -1.607780000 1.209971000 H -4.056091000 0.147730000 1.052331000 H -2.814021000 -0.722420000 -2.345359000 H -3.991281000 0.219010000 -1.416599000 H -4.143711000 -1.533980000 -1.501219000 C 2.420529000 0.392691000 0.030971000 C 3.109189000 -0.097209000 1.177041000 N 3.647009000 -0.503869000 2.124891000 C 3.168889000 0.467541000 -1.178969000 N 3.744229000 0.516861000 -2.187609000 TS_2A 36 C -1.07534700 -0.45867500 0.49095700 C -0.34195400 0.72192700 1.08398800 C -0.39975300 -1.61123100 -0.00373100 C 0.58013300 0.38573700 2.20866900 C 0.87748700 -2.06533900 0.30454600 C 1.54577800 -0.55179600 2.20293700 C 1.81379700 -1.51644600 1.16817700 H 0.49255100 1.02270600 3.08544800 H 2.21386700 -0.58437500 3.06179700 H 2.74933800 -2.06260200 1.26753200 H 1.19365500 -2.95390000 -0.23825000 C 0.56836000 0.21660800 -1.99109400 H -1.00237600 -2.27291500 -0.61978300 C 0.37934100 1.56948000 -0.10994800 H -1.08404900 1.41921800 1.47670400 C 1.31015900 0.65805300 -0.88627900 C -0.68789400 1.88288800 -1.09556400 H 0.83783500 2.43866600 0.36523000 C -0.59036400 1.03412100 -2.15362400 H 0.88808600 -0.53263500 -2.70438100 H -1.49111400 2.58486600 -0.90636700 H -1.29037600 0.95685200 -2.97632600 C 2.59175600 0.26972000 -0.54472600 C -2.43733400 -0.30845700 0.26547000 C -3.15742900 0.86094600 0.65313600 N -3.73044900 1.82191700 0.96910000 C -3.20014300 -1.32085200 -0.39208400 N -3.79643400 -2.14936100 -0.94612500 C 3.37485200 -0.65537700 -1.43986000 H 4.16007500 -1.16421600 -0.87349100 H 2.74821600 -1.41607600 -1.90956300 H 3.86759600 -0.08100100 -2.23594200 C 3.42224400 1.06976000 0.42025400 H 3.99316700 1.81869200 -0.14702000 H 2.82218500 1.59424600 1.16431700 H 4.14740200 0.43819300 0.94192300 TS_2B 36 C 1.01110500 -0.67736800 0.56910900 C 0.24054800 -1.21096300 -0.60739100 C 0.44306200 -0.21952000 1.73642900 C -0.84294100 -2.19834100 -0.33440800 C -0.87107600 -0.45510500 2.25144100 C -1.73379400 -2.20808000 0.67482600 C -1.82852700 -1.30186800 1.79283600 H -0.93180600 -2.98921600 -1.07654600 H -2.48439900 -2.99644600 0.65349100 H -2.74165400 -1.37310700 2.37954500 H -1.10379300 0.09505200 3.16049800 C -0.43144100 2.02268400 -0.05659600 H 1.10362100 0.32770700 2.40494000 C -0.17773800 0.12538300 -1.43215100 H 0.94825800 -1.70083700 -1.28159100 C -1.19159900 0.94962400 -0.65524300 C 1.02062500 1.01990900 -1.47677300 H -0.50355100 -0.19342900 -2.42518000 C 0.80506000 2.13332200 -0.66231600 H -0.81791400 2.73266100 0.66389800 H 1.83400300 0.89631800 -2.18040800 H 1.53406900 2.90935600 -0.46557100 C -2.52954600 0.77305200 -0.59750400 C 2.32179400 -0.25659400 0.18871300 C 3.07745500 -0.93254300 -0.81428900 N 3.67185300 -1.46214500 -1.66208200 C 3.04239500 0.67934400 0.98766000 N 3.57164900 1.49391200 1.62544600 C -3.26010600 -0.23126900 -1.44442000 H -3.84401800 -0.91424400 -0.81776500 H -3.97229600 0.29127000 -2.09721700 H -2.60081900 -0.83350300 -2.07038200 C -3.43499500 1.64565700 0.22860500 H -4.14819100 1.01865700 0.77586500 H -2.90693000 2.25695200 0.95913700 H -4.03077100 2.30650300 -0.41742500 c) mPW1k/6-31G(d) level of theory employing the CPCM solvation model. TS1 36 C 1.082526000 0.739775000 0.059042000 C 0.349667000 0.496331000 1.296593000 C 0.444231000 1.153440000 -1.133456000 C -0.694135000 1.348341000 1.762850000 C -0.755479000 1.839476000 -1.291811000 C -1.584115000 2.096992000 1.046977000 C -1.658702000 2.264402000 -0.342787000 H -0.825356000 1.347722000 2.837072000 H -2.331774000 2.624196000 1.625042000 H -2.492140000 2.849577000 -0.706847000 H -0.987575000 2.107499000 -2.314068000 C -0.478982000 -1.405635000 -1.321326000 H 1.052657000 1.077588000 -2.023622000 C -0.414486000 -1.330877000 0.991986000 H 1.000801000 0.183367000 2.101125000 C -1.306698000 -1.126101000 -0.172242000 C 0.697675000 -2.047205000 0.501783000 H -0.793391000 -1.494477000 1.988468000 C 0.672195000 -2.037073000 -0.894522000 H -0.770060000 -1.277615000 -2.349126000 H 1.486538000 -2.456185000 1.111470000 H 1.451926000 -2.416594000 -1.534172000 C -2.624870000 -0.836982000 -0.158251000 C -3.442497000 -0.746694000 -1.404584000 C -3.407446000 -0.706814000 1.106302000 H -2.782061000 -0.599340000 1.985816000 H -4.036690000 -1.589736000 1.242738000 H -4.077750000 0.150677000 1.057862000 H -2.850368000 -0.793024000 -2.311885000 H -4.012133000 0.182504000 -1.415275000 H -4.170600000 -1.560023000 -1.434841000 C 2.417456000 0.348299000 0.023572000 C 3.096946000 -0.113083000 1.178021000 N 3.635741000 -0.491335000 2.127918000 C 3.170465000 0.402583000 -1.176119000 N 3.757897000 0.438308000 -2.169621000 TS_2A 36 C 1.07529000 0.46576000 0.44254100 C 0.34652900 -0.67391900 1.09389100 C 0.40713000 1.59068000 -0.09907900 C -0.55166100 -0.27474900 2.20811100 C -0.85858000 2.06891100 0.19903100 C -1.50826000 0.66299100 2.16848100 C -1.78193000 1.57679100 1.09937100 H -0.45179100 -0.85833900 3.11334100 H -2.15533000 0.74605200 3.03289100 H -2.70366000 2.13655200 1.18762100 H -1.16874900 2.93285100 -0.37431900 C -0.59081100 -0.30207900 -1.96440900 H 1.00916000 2.21710000 -0.74242900 C -0.39225100 -1.56256900 -0.03560900 H 1.08888900 -1.34960000 1.50958100 C -1.32121100 -0.68663900 -0.83731900 C 0.65703900 -1.92874000 -1.01228900 H -0.84929100 -2.40177900 0.48108100 C 0.55486900 -1.13097000 -2.10180900 H -0.91292000 0.41000100 -2.70556900 H 1.45040800 -2.62794000 -0.80341900 H 1.24085900 -1.09872000 -2.93228900 C -2.59775100 -0.28799800 -0.51144900 C 2.43369000 0.30574000 0.23046100 C 3.14935900 -0.83421100 0.68129100 N 3.72818900 -1.76349100 1.05005100 C 3.19849000 1.28552900 -0.45754900 N 3.80227000 2.08354900 -1.03220900 C -3.38649000 0.58098200 -1.44141900 H -4.14517000 1.13788200 -0.89560900 H -2.76859000 1.29113200 -1.98182900 H -3.91021000 -0.03669800 -2.17549900 C -3.41599100 -1.02982800 0.49516100 H -3.99337100 -1.80012800 -0.02481900 H -2.81529100 -1.51729800 1.25480100 H -4.13293100 -0.37557800 0.98718100 TS_2B 36 C -1.01789900 0.68605000 0.50255000 C -0.24539800 1.14211900 -0.69161000 C -0.45884900 0.32294000 1.70375000 C 0.80771200 2.16413900 -0.47821000 C 0.82780100 0.63457900 2.22160000 C 1.67619200 2.27411900 0.53812000 C 1.76791200 1.47101900 1.72166000 H 0.88962200 2.89723900 -1.27050000 H 2.40174200 3.07486900 0.46714000 H 2.65458200 1.62097900 2.32292000 H 1.05121100 0.17382900 3.17470000 C 0.46297100 -2.00038100 0.10063000 H -1.11851900 -0.18321000 2.39586000 C 0.20914100 -0.23063100 -1.41261000 H -0.95040800 1.56578000 -1.40415000 C 1.21639100 -0.98050100 -0.57211000 C -0.96763900 -1.14034000 -1.41378000 H 0.54466100 0.02595900 -2.41454000 C -0.76331900 -2.16960000 -0.50815000 H 0.84593000 -2.64045100 0.87784000 H -1.77753900 -1.06945000 -2.12057000 H -1.48313000 -2.93272000 -0.26243000 C 2.55186100 -0.80506100 -0.52956000 C -2.32362900 0.25431000 0.15775000 C -3.05255900 0.82348000 -0.91800000 N -3.63546800 1.26659000 -1.81220000 C -3.06029900 -0.59213000 1.02606000 N -3.61649900 -1.32220000 1.72654000 C 3.27496100 0.14089800 -1.43039000 H 3.93116100 0.79671800 -0.85832000 H 3.91399100 -0.42342200 -2.11413000 H 2.61244100 0.76407900 -2.02038000 C 3.44956100 -1.62568200 0.33962000 H 4.09773100 -2.25715200 -0.27150000 H 4.10454100 -0.97460200 0.91902000 H 2.91628100 -2.26515100 1.03471000 ----------------------------------------------------------------------------- iv) Transition State (TS1) for reactions 49-62, optimized at the B3LYP+D3/def2-TZVP and ωB97X-D+D3/def2-TZVP level of theory as mentiond in Table S9 and S10. ----------------------------------------------------------------------------- TS1 for reaction 49 22 H 1.710046000 -1.256512000 -1.456957000 C 1.880187000 -0.797495000 -0.483413000 C 1.939398000 0.701407000 -0.486904000 C 1.389360000 1.166966000 0.673155000 C 0.739706000 0.113800000 1.358157000 C 0.784444000 -1.049496000 0.543382000 H 2.825755000 -1.199562000 -0.092628000 C -0.739705000 0.113802000 -1.358156000 H 2.470406000 1.287805000 -1.221769000 H 1.385509000 2.200091000 0.992119000 H 0.271303000 0.189105000 2.326288000 C -0.784444000 -1.049495000 -0.543383000 H 0.693469000 -2.032023000 0.992324000 H -0.693468000 -2.032021000 -0.992327000 H -0.271302000 0.189108000 -2.326286000 C -1.389360000 1.166966000 -0.673153000 C -1.939400000 0.701406000 0.486905000 H -1.385510000 2.200092000 -0.992115000 H -2.470409000 1.287802000 1.221769000 C -1.880187000 -0.797496000 0.483412000 H -1.710046000 -1.256514000 1.456955000 H -2.825754000 -1.199564000 0.092626000 TS1 for reaction 50 24 C -1.097528000 -1.643883000 -0.333902000 C -2.303521000 -0.995833000 -0.074201000 C 0.105527000 -1.272747000 0.236059000 C -2.389313000 0.161167000 0.713058000 C -1.478073000 1.645927000 -0.267106000 H -3.372963000 0.591958000 0.862886000 H -1.754165000 0.247331000 1.585605000 C -0.140807000 1.367209000 -0.583583000 H -2.181358000 1.689144000 -1.087818000 H -1.652202000 2.401610000 0.493085000 C 1.389499000 -1.709319000 -0.197669000 H 0.096146000 -0.644875000 1.116945000 C 2.540050000 -1.341332000 0.401730000 C 0.973505000 1.789477000 0.195415000 H 0.076689000 0.885803000 -1.529158000 C 2.266895000 1.629734000 -0.156775000 H 1.431828000 -2.319180000 -1.096622000 H 2.537272000 -0.759237000 1.312608000 H 3.503606000 -1.648682000 0.017851000 H 0.749590000 2.271561000 1.145249000 H 2.542608000 1.187358000 -1.104517000 H 3.071668000 1.988835000 0.469863000 H -1.081380000 -2.402038000 -1.111620000 H -3.164741000 -1.271997000 -0.672511000 TS1 for reaction 51 34 C -0.139304000 1.635074000 0.085640000 C 1.066800000 1.298500000 -0.438405000 C -1.377970000 1.391025000 -0.557003000 C -2.639700000 1.765296000 -0.080448000 C -3.670529000 0.215040000 0.778260000 H -3.408468000 1.961992000 -0.815093000 H -2.671954000 2.429774000 0.777775000 C -3.646355000 -0.878736000 -0.096130000 H -4.624763000 0.696321000 0.958970000 H -3.025827000 0.208024000 1.647288000 C -1.264371000 -1.314136000 0.198016000 C 0.014489000 -1.720731000 -0.246175000 C 1.148294000 -1.321150000 0.381759000 C 2.401171000 1.670459000 0.135618000 H 1.084453000 0.867778000 -1.435083000 C 2.547184000 -1.656426000 -0.031399000 H 1.045998000 -0.813612000 1.335260000 C -2.481027000 -1.581032000 -0.402937000 C 3.560260000 0.740514000 -0.255066000 H 2.335680000 1.746293000 1.226438000 H 2.658086000 2.678860000 -0.216517000 C 3.601600000 -0.635859000 0.418927000 H 4.495219000 1.255048000 -0.015453000 H 3.560037000 0.609407000 -1.343542000 H 2.597404000 -1.791713000 -1.116845000 H 2.816953000 -2.627723000 0.405015000 H 3.527948000 -0.504711000 1.504986000 H 4.588261000 -1.070612000 0.235077000 H -0.168894000 2.107423000 1.066742000 H -1.327957000 0.943775000 -1.543426000 H -1.266924000 -0.730056000 1.109771000 H 0.086885000 -2.272097000 -1.181142000 H -4.520595000 -1.058778000 -0.712254000 H -2.504799000 -2.282437000 -1.231895000 TS1 for reaction 52 10 C -1.727472000 -0.687824000 0.781421000 C -1.571472000 -0.887615000 -0.507749000 H -1.326064000 -1.569685000 -1.304799000 H -1.505733000 -0.982485000 1.796271000 C -2.484019000 0.246098000 -0.109279000 C 0.549240000 0.038109000 -0.702879000 H -3.568009000 0.126671000 -0.202319000 H -2.146866000 1.277207000 -0.246599000 Cl 1.666807000 -1.100314000 0.092351000 Cl 0.683135000 1.623589000 0.095201000 TS1 for reaction 53 21 C -0.364263000 1.532037000 -0.000008000 C 0.967901000 1.065572000 -0.000009000 C 1.365145000 0.378356000 1.213554000 C 0.437150000 -1.114370000 1.212321000 C -0.369679000 -1.098896000 0.000008000 C -1.362869000 -0.113272000 0.000004000 C -2.667553000 0.062899000 0.000007000 C 0.437143000 -1.114386000 -1.212309000 H -0.134677000 -1.101459000 2.136470000 H 1.091155000 0.887094000 2.134690000 C 1.365138000 0.378342000 -1.213566000 H -0.742334000 1.991089000 -0.908064000 H 1.181667000 -1.907210000 1.228509000 H 2.407052000 0.068480000 1.243170000 H -3.111720000 1.050878000 0.000002000 H -3.342660000 -0.784491000 0.000014000 H -0.742328000 1.991099000 0.908044000 H -0.134688000 -1.101487000 -2.136455000 H 1.181660000 -1.907225000 -1.228491000 H 1.091142000 0.887067000 -2.134708000 H 2.407045000 0.068465000 -1.243185000 TS1 for reaction 54 43 C -4.304531000 1.132548000 0.826519000 C -4.580039000 -1.335094000 -0.460817000 C -3.631748000 0.024299000 1.314076000 C -5.114650000 1.010729000 -0.306950000 C -5.249995000 -0.227797000 -0.948433000 C -3.789830000 -1.202489000 0.677766000 N -3.038942000 -2.325943000 1.135005000 N -1.585579000 -2.538135000 0.177986000 C -0.901978000 -1.339862000 0.099886000 C -1.013090000 -0.547550000 -0.982432000 H -3.497974000 -3.215135000 0.952525000 H -3.003420000 0.116526000 2.191180000 H -4.205338000 2.090390000 1.317654000 H -5.877507000 -0.313138000 -1.824522000 H -4.668904000 -2.290593000 -0.962170000 H -1.621341000 -0.789305000 -1.843367000 H -1.110677000 -3.181594000 0.813783000 C -5.800879000 2.155670000 -0.817347000 N -6.346821000 3.080458000 -1.232206000 C -0.165545000 0.664740000 -0.877039000 H 0.494486000 0.765668000 -1.741468000 H -0.782662000 1.569158000 -0.860717000 C 0.029317000 -0.772242000 1.140246000 H -0.503813000 -0.497994000 2.056438000 H 0.805198000 -1.486025000 1.420375000 C 0.631799000 0.490733000 0.455024000 H 0.511580000 1.367307000 1.087496000 C 4.128552000 -0.321981000 -0.469298000 C 4.315323000 0.847856000 0.264798000 C 2.990781000 1.326035000 0.735687000 C 2.677852000 -0.633165000 -0.492432000 O 2.700888000 2.289275000 1.397078000 O 2.084721000 -1.554506000 -1.007713000 N 2.057725000 0.386004000 0.239737000 C 5.192270000 -0.996650000 -1.036613000 H 5.038223000 -1.903399000 -1.605903000 C 5.572176000 1.386597000 0.459180000 H 5.706768000 2.295371000 1.030096000 C 6.466747000 -0.459314000 -0.846140000 H 7.325677000 -0.957734000 -1.275885000 C 6.653382000 0.711732000 -0.111041000 H 7.654053000 1.102760000 0.017769000 H -2.789387000 -2.255877000 2.120300000 TS1 for reaction 55 53 C -3.104720000 1.320610000 -0.605320000 C -3.536010000 -0.019130000 0.057880000 C -2.690630000 -1.112640000 -0.623710000 C -0.679730000 0.429600000 -0.434450000 C -1.618300000 1.613300000 -0.331790000 H -3.293420000 1.237040000 -1.681600000 H -1.514560000 2.018470000 0.689150000 H -1.261540000 2.418890000 -0.980010000 H -3.714970000 2.151580000 -0.235740000 H -1.337380000 -0.428920000 1.040020000 C -5.048770000 -0.272360000 -0.102020000 H -5.637570000 0.518300000 0.372730000 H -5.305760000 -0.292280000 -1.165950000 H -5.340940000 -1.229990000 0.338910000 C -3.159360000 0.114830000 1.508530000 C -2.230870000 -0.694590000 2.116410000 C -1.191490000 -0.852510000 -0.507710000 H -2.913900000 -2.108780000 -0.222480000 C -0.322610000 -2.083010000 -0.645850000 H -0.492010000 -2.718530000 0.237410000 H -0.706250000 -2.669840000 -1.490800000 H -2.958830000 -1.157890000 -1.686290000 C 1.174410000 -1.795290000 -0.812120000 H 1.736320000 -2.686860000 -0.525830000 H 1.401760000 -1.617570000 -1.867260000 C 1.589600000 -0.586470000 0.040170000 C 0.832030000 0.702880000 -0.444970000 C 1.191550000 1.877670000 0.507780000 H 0.737650000 2.810040000 0.155280000 H 0.768870000 1.672550000 1.502570000 C 2.706260000 2.072020000 0.659670000 C 3.135800000 -0.453080000 0.283060000 C 3.387740000 0.797380000 1.163650000 H 3.144870000 2.395710000 -0.291140000 H 2.887850000 2.891200000 1.364380000 H 4.468530000 0.958320000 1.254050000 H 3.024590000 0.586850000 2.180330000 H 1.188560000 -0.767200000 1.052650000 C 1.137530000 1.118450000 -1.916150000 H 0.504340000 1.957400000 -2.220470000 H 2.170080000 1.445740000 -2.024950000 H 0.967880000 0.304090000 -2.624050000 C 3.985330000 -0.390410000 -1.006970000 H 3.750180000 -1.212780000 -1.690360000 H 3.874640000 0.544760000 -1.558820000 H 5.045140000 -0.481850000 -0.747170000 C 3.616880000 -1.684050000 1.087830000 H 4.645280000 -1.524940000 1.428260000 H 2.998630000 -1.852860000 1.977520000 H 3.617210000 -2.602000000 0.492280000 H -1.875090000 -0.459400000 3.115720000 H -2.149830000 -1.747660000 1.836930000 H -3.478390000 1.029050000 2.011100000 TS1 for reaction 56 63 C 3.715160000 1.267736000 -1.709923000 C 4.526371000 0.885368000 -0.621149000 C 2.368352000 1.587642000 -1.589960000 C 6.009071000 0.662411000 -0.793631000 C 1.681467000 1.592262000 -0.386844000 C 0.274688000 1.605480000 -0.273178000 C 4.108400000 -0.923208000 -0.116778000 C 2.860082000 -1.020399000 0.537512000 C -0.344177000 1.293333000 0.893475000 C -1.788689000 1.327767000 1.153406000 O -2.531047000 1.538760000 0.050144000 O -2.245896000 1.192791000 2.269775000 C 6.466212000 -0.141915000 0.420949000 O 6.503539000 0.680647000 1.594491000 C 5.389135000 -1.210607000 0.672109000 C 1.679285000 -1.435900000 -0.090822000 C 0.457308000 -1.617053000 0.497496000 C -0.690980000 -2.008725000 -0.317020000 O -0.583176000 -2.206740000 -1.527445000 C -2.038317000 -2.171779000 0.378775000 C -3.178730000 -1.997930000 -0.648407000 C -2.077471000 -3.524138000 1.109384000 O -3.239917000 -3.101409000 -1.547911000 C -4.562389000 -1.836858000 -0.028974000 C -4.766188000 -0.500319000 0.690320000 C -4.798419000 0.719639000 -0.256634000 C -3.941794000 1.894840000 0.193068000 C -4.149896000 3.150906000 -0.643180000 C -3.305873000 4.335475000 -0.179179000 H 4.116633000 1.139558000 -2.710215000 H 4.296975000 1.350060000 0.331709000 H 1.794042000 1.726257000 -2.500535000 H 6.206320000 0.106562000 -1.715361000 H 6.552981000 1.609054000 -0.860750000 H 2.238851000 1.531372000 0.538804000 H -0.325040000 1.777727000 -1.160311000 H 4.111586000 -1.363851000 -1.109884000 H 2.827081000 -0.791962000 1.600023000 H 0.239713000 1.094495000 1.782290000 H 7.450223000 -0.593380000 0.258088000 H 7.196473000 1.342386000 1.490431000 H 5.755788000 -2.198397000 0.386918000 H 5.185364000 -1.242578000 1.742333000 H 1.725322000 -1.629001000 -1.158941000 H 0.321436000 -1.491477000 1.564162000 H -2.116372000 -1.380315000 1.128696000 H -2.946161000 -1.088906000 -1.216504000 H -2.984175000 -3.611882000 1.708507000 H -2.064011000 -4.342481000 0.390626000 H -1.223316000 -3.631676000 1.779894000 H -2.380192000 -3.114274000 -1.994136000 H -5.287292000 -1.935471000 -0.841895000 H -4.756834000 -2.666728000 0.654713000 H -3.988081000 -0.360439000 1.441495000 H -5.702642000 -0.541979000 1.250983000 H -4.473352000 0.439040000 -1.261847000 H -5.824838000 1.079760000 -0.362825000 H -4.120251000 2.110007000 1.248132000 H -3.930068000 2.914959000 -1.688831000 H -5.211589000 3.408873000 -0.595340000 H -2.241124000 4.108746000 -0.248347000 H -3.501136000 5.218708000 -0.789610000 H -3.525981000 4.590677000 0.860225000 TS1 for reaction 57 25 C -0.065553000 -0.291605000 1.273246000 C 0.222921000 1.092296000 0.821740000 C 0.473158000 -1.435620000 0.576090000 C 1.492062000 1.532720000 0.349683000 C 1.646379000 -1.538785000 -0.162971000 C 2.485702000 0.817379000 -0.264328000 C 2.543181000 -0.557545000 -0.535298000 H 1.669277000 2.598919000 0.447948000 H 3.348403000 1.391396000 -0.586085000 H 3.416208000 -0.894071000 -1.082744000 H 1.896297000 -2.544455000 -0.485898000 H -0.004857000 -2.360206000 0.876086000 H -0.253304000 1.794376000 1.496883000 O -0.913714000 -0.437338000 2.147154000 C -0.650867000 0.288823000 -1.668000000 H 0.424648000 0.182848000 -1.793534000 H -1.054389000 0.611661000 -2.636385000 C -1.363373000 -0.949800000 -1.243526000 H -1.216847000 -1.916251000 -1.700726000 C -2.392074000 -0.603682000 -0.400982000 H -3.130528000 -1.280282000 0.002207000 C -1.096307000 1.281849000 -0.616391000 H -0.984661000 2.344529000 -0.785024000 C -2.274172000 0.747600000 -0.055735000 H -2.926876000 1.268457000 0.628863000 TS1 for reaction 58 25 C 0.150847000 1.489047000 0.391524000 C 0.442515000 0.975691000 -0.983728000 C 0.505788000 0.706704000 1.552190000 C 1.691276000 0.412823000 -1.352679000 C 1.232325000 -0.444313000 1.590560000 C 2.336433000 -0.581960000 -0.666437000 C 1.970802000 -1.089918000 0.578775000 H 2.066418000 0.669281000 -2.336922000 H 3.167690000 -1.070338000 -1.163932000 H 2.479190000 -1.996246000 0.889366000 H 1.272986000 -0.936465000 2.557878000 H 0.103774000 1.097232000 2.479198000 H 0.060905000 1.702272000 -1.695077000 O -0.449839000 2.552763000 0.491446000 C -2.181626000 0.183548000 -0.673116000 H -3.019285000 -0.047910000 -1.341630000 H -2.185041000 1.262522000 -0.513641000 C -2.312457000 -0.611493000 0.576935000 H -3.006625000 -0.375415000 1.370061000 C -1.471337000 -1.670600000 0.539944000 H -1.392782000 -2.440035000 1.294396000 C -0.917026000 -0.383995000 -1.299795000 H -0.801988000 -0.351744000 -2.375100000 C -0.644395000 -1.583062000 -0.612203000 H 0.034602000 -2.350087000 -0.947992000 TS1 for reaction 59 29 C -0.068089000 1.627317000 -0.312450000 C -0.463544000 1.156608000 1.050090000 C -0.555934000 1.029784000 -1.532871000 C -1.726722000 0.582268000 1.369532000 C -1.537786000 0.091625000 -1.703012000 C -2.523484000 -0.215123000 0.585057000 C -2.372465000 -0.522291000 -0.765498000 H -2.044526000 0.708337000 2.399643000 H -3.376336000 -0.669562000 1.079096000 H -3.081087000 -1.236624000 -1.169117000 H -1.692714000 -0.231211000 -2.727973000 H -0.084558000 1.443627000 -2.415957000 H -0.159630000 1.927590000 1.749796000 O 0.779758000 2.510749000 -0.357705000 C 0.315304000 -1.520175000 1.458236000 C 0.870630000 -0.112776000 1.590420000 C 0.153571000 -2.124378000 0.103050000 C 2.039465000 0.317734000 0.934341000 C 0.800833000 -1.821498000 -1.032088000 C 2.428318000 0.012985000 -0.366150000 C 1.809079000 -0.834634000 -1.256021000 H 2.604532000 1.101488000 1.424360000 H 3.259697000 0.587888000 -0.755963000 H 2.215714000 -0.829193000 -2.261585000 H 0.528308000 -2.397648000 -1.909698000 H -0.542775000 -2.955321000 0.064049000 H 0.859352000 0.172913000 2.638665000 H 0.930489000 -2.191648000 2.070233000 H -0.669582000 -1.521313000 1.940277000 TS1 for reaction 60 29 C -0.752825000 0.063422000 -1.190345000 C 0.636983000 0.476708000 -1.564395000 C -1.434958000 0.598092000 -0.024186000 C 1.223091000 1.747316000 -1.292080000 C -1.006842000 1.550558000 0.862544000 C 1.057193000 2.529332000 -0.179207000 C 0.136549000 2.351674000 0.850596000 H 1.979858000 2.068234000 -2.000346000 H 1.721639000 3.381447000 -0.081434000 H 0.224115000 3.030725000 1.690475000 H -1.670195000 1.713186000 1.704273000 H 0.756516000 0.178092000 -2.599980000 O -1.260079000 -0.801649000 -1.885223000 C 2.530967000 -0.284270000 0.372725000 C 1.834045000 -0.832250000 -0.860892000 C 1.750891000 -0.114055000 1.634110000 C 1.079102000 -2.020138000 -0.844128000 C 0.673740000 -0.804083000 2.044393000 C 0.224859000 -2.454412000 0.165764000 C -0.017948000 -1.858873000 1.380840000 H 1.027801000 -2.571035000 -1.775543000 H -0.396875000 -3.307228000 -0.077972000 H -0.827200000 -2.295690000 1.955699000 H 0.267498000 -0.533076000 3.012753000 H 2.161571000 0.613925000 2.325161000 H 2.522443000 -0.795885000 -1.700706000 H 3.407309000 -0.910292000 0.582754000 H 2.940695000 0.694698000 0.100174000 Cl -3.037861000 -0.032237000 0.224238000 TS1 for reaction 61 33 H -3.672178000 -0.157421000 -0.885123000 H -4.257373000 0.158731000 0.775905000 H -2.890660000 -0.953493000 0.492538000 C -3.383787000 -0.039639000 0.155827000 O -2.537190000 1.083839000 0.344592000 H 3.075680000 -0.193503000 -0.073244000 H 3.019793000 -1.864925000 0.409999000 H 2.080272000 -1.442782000 -1.819306000 H 2.428776000 0.018249000 2.183616000 H 0.317190000 -0.483868000 2.999964000 H -1.300600000 -1.882205000 2.076202000 H -1.312154000 -3.008174000 0.050474000 H 0.150363000 -2.735658000 -1.755054000 C -0.451652000 -1.689294000 1.428675000 C -0.463386000 -2.355668000 0.223034000 C 0.567609000 -0.882242000 2.022597000 C 0.410041000 -2.205091000 -0.847304000 C 1.778974000 -0.566224000 1.541493000 C 1.469465000 -1.276674000 -0.935705000 C 2.387379000 -0.984458000 0.242692000 O -1.507446000 -0.311587000 -1.802534000 H 0.660916000 0.037846000 -2.589765000 H -1.041003000 2.224797000 1.756662000 H 1.153369000 2.939633000 1.654019000 H 2.644347000 2.798404000 -0.151877000 H 2.437876000 1.440592000 -2.048976000 C 0.839524000 2.307569000 0.831013000 C 1.754690000 2.181446000 -0.218192000 C -0.474473000 1.872475000 0.901752000 C 1.644232000 1.372478000 -1.311809000 C -1.219094000 1.063661000 0.062936000 C 0.689601000 0.333749000 -1.546539000 C -0.738711000 0.355538000 -1.119219000 TS1 for reaction 62 TS1A 19 C 0.535981000 0.525134000 0.808827000 C 0.562811000 1.253796000 -0.396462000 C 1.419454000 0.691393000 -1.357162000 C 2.321056000 -0.330349000 -1.057558000 C 2.488192000 -0.816081000 0.261637000 C 1.554202000 -0.344996000 1.130234000 C 0.884578000 0.314371000 2.268932000 C -1.163663000 -0.682675000 0.602379000 C -0.278107000 2.451664000 -0.693509000 H 1.411758000 1.094345000 -2.363437000 H 2.973772000 -0.692460000 -1.842558000 H 3.319821000 -1.456363000 0.525799000 H 1.433665000 1.059821000 2.839218000 H 0.134118000 -0.238151000 2.829997000 Cl -0.824756000 -1.844414000 -0.676235000 Cl -2.569887000 0.290149000 0.143265000 H 0.255266000 3.144294000 -1.346971000 H -1.203348000 2.164915000 -1.205238000 H -0.563147000 2.972573000 0.219780000 TS1B 19 C 0.112613000 1.129137000 0.097242000 C -0.081999000 0.782485000 1.442657000 C 0.794008000 -0.188598000 1.921586000 C 1.885312000 -0.640385000 1.167853000 C 2.224800000 -0.088618000 -0.090055000 C 1.274604000 0.784762000 -0.545999000 C 0.594232000 1.994874000 -1.048660000 C -1.454117000 0.040251000 -0.761115000 H -0.914310000 1.136978000 2.035336000 H 0.639751000 -0.603725000 2.909761000 H 2.541584000 -1.384211000 1.605337000 C 3.500514000 -0.428407000 -0.804498000 H -0.018344000 1.924283000 -1.945730000 H 1.046651000 2.968353000 -0.874019000 Cl -1.025874000 -1.663221000 -0.650255000 Cl -2.966957000 0.322477000 0.120266000 H 3.860163000 0.423013000 -1.383740000 H 3.339643000 -1.253786000 -1.503389000 H 4.283183000 -0.731256000 -0.107800000 ----------------------------------------------------------------------------------------------- v) Reactive Mode Composition Factor analyses of TS1 for reactions 1-48, calculated at different levels of theory ----------------------------------------------------------------------------------------------- a) B3LYP+D3/def2-TZVP level of theory employing the CPCM solvation model. Reaction 1 1 1 -0.00 -0.02 0.02 9.37838045763e-05 2 1 0.01 0.01 -0.02 7.03378534323e-05 3 6 0.00 -0.05 0.13 0.0270790581067 4 6 -0.18 -0.27 0.42 0.393204673643 5 1 0.01 -0.04 0.01 0.000211013560297 6 6 -0.00 0.02 -0.01 0.00069791386873 7 1 0.01 0.02 -0.01 7.03378534323e-05 8 1 0.01 0.00 -0.03 0.00011722975572 9 6 0.09 0.09 -0.07 0.0294519652604 10 8 0.02 -0.04 0.05 0.00837230213857 11 15 -0.01 -0.02 -0.02 0.00324255270998 12 8 -0.00 -0.01 -0.00 0.000186051158635 13 8 0.01 0.02 0.01 0.00111630695181 14 8 -0.00 0.01 0.01 0.00037210231727 15 6 0.01 0.00 -0.02 0.00069791386873 16 6 -0.01 -0.00 0.00 0.000139582773746 17 1 -0.01 0.00 -0.00 1.1722975572e-05 18 1 -0.01 -0.01 -0.02 7.03378534323e-05 19 6 0.21 0.32 -0.41 0.439127406205 20 1 0.01 -0.03 -0.03 0.000222736535869 21 6 0.00 -0.03 0.09 0.0125624496371 22 6 0.04 0.07 -0.11 0.0259623959168 23 1 -0.09 0.14 0.10 0.00441956179066 24 1 -0.05 -0.04 0.05 0.000773716387755 25 1 0.10 0.07 -0.03 0.00185223014038 26 6 -0.00 -0.07 0.00 0.00683955591356 27 1 0.15 -0.19 -0.15 0.00950733318893 28 1 0.04 0.05 -0.05 0.000773716387755 29 6 0.00 -0.01 -0.06 0.00516456262861 30 1 -0.07 -0.13 0.10 0.00372790623191 31 1 -0.04 0.02 -0.11 0.00165293955566 32 1 -0.05 -0.06 0.05 0.0010081758992 33 1 0.21 0.10 0.22 0.0120160499613 34 17 0.01 -0.01 0.00 0.000813508179618 35 50 -0.02 0.00 -0.00 0.00552329035713 36 17 -0.01 -0.00 -0.00 0.000406754089809 37 17 0.00 -0.00 0.02 0.00162701635924 38 17 0.01 0.00 -0.01 0.000813508179618 Reaction 2 1 6 0.29 0.45 0.12 0.384978783935 2 6 0.01 0.15 0.04 0.0309517826286 3 1 0.03 0.12 0.01 0.00165423443641 4 1 -0.00 -0.03 0.03 0.000193352076983 5 6 0.01 0.03 0.05 0.00447649748761 6 6 0.00 -0.04 0.01 0.0021742987797 7 1 0.09 0.13 0.06 0.00307214966762 8 1 0.01 -0.02 0.02 9.66760384916e-05 9 6 -0.16 -0.06 -0.03 0.0384978783935 10 6 -0.37 -0.43 -0.16 0.444324350628 11 1 -0.10 -0.01 -0.02 0.00112788711574 12 1 -0.18 -0.08 0.00 0.00416781143719 13 6 -0.08 -0.11 -0.03 0.0248125860742 14 1 0.00 0.11 -0.18 0.00478009301431 15 1 -0.04 -0.15 0.29 0.0116226081831 16 1 0.10 0.00 -0.03 0.00117085424395 17 8 0.06 0.05 0.03 0.0119335290716 18 7 0.06 0.02 -0.02 0.00656696937536 19 8 -0.05 0.00 -0.00 0.00426197466843 20 50 0.03 -0.01 -0.01 0.0139177504388 21 17 -0.01 0.00 -0.00 0.000372709450404 22 17 -0.01 0.02 0.01 0.00223625670243 23 17 0.01 -0.00 -0.00 0.000372709450404 24 17 -0.02 -0.01 0.01 0.00223625670243 Reaction 3 1 1 -0.00 -0.00 -0.00 0.0 2 1 0.00 -0.00 0.00 0.0 3 6 -0.03 -0.08 0.16 0.0449413101439 4 6 -0.30 -0.27 0.39 0.430289139675 5 1 -0.01 0.02 -0.05 0.000344173256856 6 6 -0.01 0.03 0.01 0.00150259699569 7 1 0.01 -0.00 0.00 1.14724418952e-05 8 1 0.00 -0.00 0.00 0.0 9 6 0.10 0.02 -0.05 0.0176213647677 10 8 -0.04 -0.01 0.03 0.00473395073122 11 15 -0.01 0.00 -0.01 0.000705167904946 12 8 0.01 0.00 0.00 0.000182075028124 13 8 0.00 -0.00 0.00 0.0 14 8 -0.01 0.00 -0.01 0.000364150056248 15 6 0.00 -0.00 0.00 0.0 16 6 -0.00 -0.00 0.00 0.0 17 1 0.00 -0.00 0.00 0.0 18 1 -0.01 0.00 0.01 2.29448837904e-05 19 6 0.28 0.29 -0.37 0.408979582282 20 1 0.08 0.05 -0.16 0.00395799245385 21 6 0.00 -0.05 0.05 0.00682998634405 22 6 0.01 0.04 -0.05 0.005737188529 23 1 -0.03 -0.18 -0.15 0.00640162257753 24 1 -0.02 0.04 0.03 0.000332700814961 25 1 0.09 0.01 0.01 0.000952212677302 26 6 -0.05 -0.05 -0.02 0.00737638525158 27 1 -0.03 0.08 0.15 0.00341878768477 28 1 0.04 0.01 -0.01 0.000206503954114 29 6 0.05 0.07 -0.14 0.0368819262579 30 1 -0.12 -0.09 0.10 0.00372854361594 31 1 -0.01 0.09 -0.10 0.00208798442493 32 1 -0.05 -0.01 0.01 0.000309755931171 33 1 0.26 -0.16 0.11 0.0120804813157 Reaction 4 1 6 0.46 -0.28 0.10 0.377246231222 2 6 0.18 -0.25 -0.02 0.119838552785 3 1 -0.08 -0.01 0.02 0.000728716799324 4 1 -0.08 0.14 0.03 0.00284093940606 5 6 0.04 0.01 0.07 0.00829941708689 6 6 -0.18 0.19 -0.01 0.0862636382061 7 1 0.14 -0.07 0.04 0.00275645050179 8 1 -0.17 0.14 0.01 0.00513270093437 9 6 -0.07 -0.04 -0.01 0.00829941708689 10 6 -0.44 0.30 -0.10 0.369198311623 11 1 0.02 -0.05 -0.01 0.000316833391011 12 1 -0.13 0.01 -0.04 0.00196436702427 13 6 -0.02 0.03 -0.02 0.00213772864359 14 1 0.11 -0.05 -0.12 0.00306272277977 15 1 -0.02 -0.03 0.24 0.00622049557684 16 1 0.02 0.01 -0.06 0.000433005634381 17 8 0.02 0.01 -0.00 0.000838058266144 18 8 -0.02 0.02 -0.00 0.00134089322583 19 7 0.04 -0.01 -0.02 0.00308151980677 Reaction 5 1 1 -0.11 -0.18 0.05 0.00578748681779 2 6 -0.09 -0.14 0.01 0.040759694199 3 6 0.10 0.52 -0.01 0.411262382116 4 6 0.06 -0.11 -0.05 0.0266844041159 5 6 0.01 -0.42 0.00 0.258780072882 6 6 -0.02 -0.04 -0.03 0.00425191054594 7 6 0.11 0.21 -0.03 0.0837186524735 8 6 0.02 -0.01 -0.04 0.00307896970568 9 8 -0.11 -0.03 0.04 0.0285324806624 10 6 0.02 -0.12 -0.00 0.0216994055448 11 1 0.00 0.13 0.02 0.00213028770102 12 6 -0.08 -0.01 0.08 0.0189136710492 13 1 -0.09 0.01 0.01 0.00102204554442 14 6 0.01 0.20 0.02 0.0593801300381 15 1 0.02 0.03 -0.01 0.00017239322436 16 1 0.02 -0.00 0.01 6.15690086999e-05 17 1 0.03 -0.02 0.02 0.00020933462958 18 1 0.02 0.07 -0.05 0.000960476535719 19 1 0.26 -0.11 -0.19 0.0142593824149 20 1 -0.16 -0.23 0.08 0.0104544176772 21 1 -0.07 -0.14 -0.03 0.00312770564196 22 1 0.14 -0.03 -0.00 0.0025243293567 23 1 0.09 -0.10 -0.00 0.00222879811494 Reaction 6 1 1 -0.15 -0.26 0.04 0.0115640705808 2 6 -0.13 -0.21 0.01 0.0917437678877 3 6 0.05 0.51 -0.03 0.395654383607 4 6 0.07 -0.06 -0.03 0.0141144258289 5 6 0.03 -0.40 0.02 0.242197541085 6 6 -0.02 -0.01 -0.03 0.00210214852771 7 6 0.13 0.26 -0.03 0.12823106019 8 6 0.03 0.01 -0.03 0.00285291585903 9 6 0.03 -0.11 0.01 0.0196701040807 10 1 -0.02 0.06 0.02 0.000554873615654 11 6 -0.07 -0.04 0.07 0.0171174951542 12 1 -0.08 0.07 0.03 0.00153851320704 13 6 -0.02 0.13 0.03 0.0273279308602 14 1 0.02 0.07 0.02 0.000718813547551 15 1 0.03 0.07 0.04 0.000933196535417 16 1 0.03 0.03 0.03 0.000340490627787 17 1 -0.01 0.04 -0.05 0.000529652087669 18 1 0.26 -0.08 -0.11 0.0108578677972 19 1 -0.14 -0.24 0.06 0.0101894973056 20 1 -0.04 -0.05 -0.02 0.000567484379646 21 1 0.11 -0.05 0.01 0.00185378230684 22 1 0.11 -0.08 0.01 0.00234560210254 23 6 -0.08 -0.05 0.01 0.0135138119638 24 1 -0.13 -0.05 0.01 0.00245909897846 25 1 -0.06 -0.03 0.06 0.00102147188336 Reaction 7 1 1 -0.20 -0.39 0.01 0.0263882167152 2 6 -0.17 -0.30 0.04 0.196987047042 3 6 0.03 0.44 0.03 0.319429618191 4 6 0.05 -0.02 0.01 0.00490424183507 5 6 0.02 -0.31 0.01 0.157916587089 6 6 -0.04 -0.03 0.03 0.00555814074642 7 6 0.11 0.31 -0.00 0.176879655518 8 6 0.09 0.09 0.02 0.0271368048207 9 8 -0.03 -0.04 -0.04 0.00893377549327 10 6 0.04 -0.11 -0.00 0.0223960377135 11 1 -0.01 0.01 -0.02 8.23773674773e-05 12 6 -0.03 -0.02 -0.05 0.00621203965776 13 1 -0.11 0.00 -0.01 0.00167500647204 14 6 -0.02 0.08 -0.03 0.0125875540434 15 1 0.02 0.13 -0.04 0.00259488707554 16 1 0.01 -0.05 -0.02 0.000411886837387 17 1 0.02 -0.01 -0.04 0.000288320786171 18 1 -0.05 0.02 0.05 0.000741396307296 19 1 0.28 0.06 0.08 0.0121369321417 20 1 -0.07 -0.20 -0.03 0.00628813905077 21 1 0.06 0.02 0.01 0.000562912011095 22 1 -0.02 -0.01 0.05 0.000411886837387 23 1 0.17 -0.07 -0.02 0.00469550994621 24 1 0.02 -0.09 -0.00 0.00116701270593 25 6 -0.03 -0.03 0.01 0.00310601982888 26 1 -0.06 0.00 0.01 0.00050799376611 Reaction 8 1 1 0.23 0.42 -0.04 0.0315352552363 2 6 0.20 0.36 -0.06 0.28165292732 3 6 -0.02 -0.40 -0.02 0.261488399036 4 6 -0.05 0.00 0.00 0.00406542908949 5 6 -0.01 0.27 -0.01 0.118873146577 6 6 0.04 0.03 -0.03 0.0055289835617 7 6 -0.12 -0.35 0.02 0.223273365595 8 6 -0.07 -0.08 -0.01 0.0185383566481 9 6 -0.03 0.09 0.01 0.0147981618857 10 1 0.03 0.06 0.03 0.000737507051866 11 6 0.02 0.01 0.04 0.00341496043517 12 1 0.11 -0.01 0.02 0.00172084978769 13 6 0.02 -0.04 0.05 0.00731777236107 14 1 -0.02 -0.13 0.05 0.00270419252351 15 1 -0.01 0.02 0.03 0.000191205531965 16 1 -0.02 -0.00 0.04 0.00027315075995 17 1 0.06 0.01 -0.06 0.000997000273819 18 1 -0.25 -0.06 -0.06 0.00951930398427 19 1 0.04 0.14 0.02 0.00295002820746 20 1 -0.05 -0.03 -0.01 0.000478013829913 21 1 0.01 0.02 -0.03 0.000191205531965 22 1 -0.14 0.07 0.03 0.00346901465137 23 1 -0.01 0.07 0.00 0.000682876899876 24 6 0.02 0.02 -0.00 0.00130093730864 25 1 0.04 0.01 -0.01 0.000245835683955 26 6 0.01 0.03 0.02 0.00227664029011 27 1 -0.03 0.06 0.07 0.00128380857177 28 1 0.04 0.04 0.02 0.000491671367911 Reaction 9 1 6 0.06 0.19 -0.04 0.0549974511156 2 6 0.32 0.37 -0.25 0.401894206942 3 6 0.06 0.05 -0.01 0.0082562759544 4 6 0.01 -0.01 -0.05 0.0035954750124 5 6 -0.06 -0.03 -0.06 0.0107864250372 6 8 0.02 -0.01 0.00 0.000887489185657 7 6 0.03 0.03 -0.00 0.0023969833416 8 8 0.01 -0.00 -0.00 0.000177497837131 9 8 -0.00 -0.00 0.00 0.0 10 6 0.00 -0.01 -0.00 0.0001331657412 11 6 -0.34 -0.33 0.32 0.435318807983 12 6 -0.07 -0.05 0.12 0.0290301315816 13 6 0.03 -0.05 0.02 0.0050602981656 14 6 -0.02 -0.09 0.02 0.0118517509668 15 1 -0.05 -0.12 0.04 0.00206904661303 16 6 0.01 0.01 -0.01 0.0003994972236 17 6 -0.04 -0.02 -0.04 0.0047939666832 18 1 -0.17 -0.11 0.16 0.00744856780693 19 1 0.03 -0.02 0.12 0.00175589361214 20 1 -0.10 -0.14 0.01 0.0033216586166 21 1 -0.07 -0.06 0.01 0.000961827074168 22 1 -0.01 -0.02 -0.01 6.71042144768e-05 23 1 -0.00 -0.01 -0.00 1.11840357461e-05 24 1 0.00 -0.01 -0.01 2.23680714923e-05 25 1 0.03 -0.02 -0.06 0.000548017751561 26 1 0.04 0.04 -0.09 0.00126379603931 27 1 0.09 0.14 -0.10 0.00421638147629 28 1 -0.06 -0.05 0.06 0.00108485146738 29 1 -0.10 -0.10 -0.21 0.00716896691327 30 1 -0.02 0.01 -0.03 0.000156576500446 31 1 0.01 0.04 0.01 0.00020131264343 32 1 -0.01 0.03 -0.01 0.000123024393207 Reaction 10 1 6 0.03 -0.07 0.02 0.0069077089714 2 6 0.30 -0.38 0.36 0.405549365418 3 6 0.13 -0.06 0.05 0.0256253719907 4 6 -0.03 0.08 0.07 0.0135925886211 5 6 -0.00 -0.02 0.07 0.00590497702394 6 6 -0.27 0.44 -0.42 0.493455532812 7 6 -0.03 0.08 -0.14 0.029970543763 8 6 -0.04 -0.01 -0.01 0.00200546389492 9 1 -0.13 0.12 -0.03 0.00301303550956 10 8 -0.03 -0.02 -0.01 0.00207907871808 11 1 0.01 -0.00 0.12 0.00135680170462 12 1 0.02 0.16 -0.07 0.0028913912188 13 1 0.03 -0.02 0.05 0.000355575619141 14 6 0.02 -0.03 0.00 0.00144839059078 15 1 -0.04 -0.06 -0.15 0.00259195911847 16 1 -0.01 0.04 0.00 0.0001590733033 17 8 0.00 0.01 -0.01 0.00029701124544 18 8 -0.00 -0.01 -0.00 0.00014850562272 19 6 -0.01 -0.00 0.00 0.000111414660829 20 1 -0.01 0.01 0.01 2.80717594058e-05 21 1 -0.01 0.00 0.01 1.87145062706e-05 22 1 -0.01 0.00 0.00 9.35725313528e-06 23 6 0.01 -0.02 0.01 0.000668487964975 24 6 -0.01 -0.02 0.01 0.000668487964975 25 6 -0.01 0.00 0.01 0.000222829321658 26 6 -0.01 0.00 0.00 0.000111414660829 27 6 -0.02 0.01 -0.01 0.000668487964975 28 1 0.01 -0.02 0.00 4.67862656764e-05 29 1 -0.00 -0.01 0.01 1.87145062706e-05 30 1 -0.01 0.00 0.01 1.87145062706e-05 31 1 -0.01 0.00 0.00 9.35725313528e-06 32 1 -0.01 0.00 0.02 4.67862656764e-05 Reaction 11 1 6 0.02 -0.08 0.03 0.00912417008145 2 6 0.21 -0.41 0.35 0.396605159255 3 6 0.15 -0.12 0.08 0.0513086447437 4 6 -0.02 0.07 0.05 0.00924266579679 5 6 -0.02 -0.00 0.04 0.00236991430687 6 6 -0.14 0.47 -0.40 0.474575339951 7 6 0.00 0.08 -0.10 0.0194332973163 8 6 -0.05 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0.010587993473 3 6 0.02 -0.09 0.05 0.0125234331401 4 6 0.01 -0.07 0.02 0.00614786717786 5 6 0.00 -0.05 0.00 0.00284623480457 6 6 0.01 -0.05 0.01 0.00307393358893 7 6 0.04 -0.06 0.06 0.0100187465121 8 6 0.02 -0.10 0.08 0.0191266978867 9 1 0.02 -0.11 0.06 0.00153943950839 10 1 0.01 -0.07 0.01 0.000487648539925 11 1 0.00 -0.03 -0.02 0.000124302569 12 1 0.01 -0.03 -0.00 9.56173607695e-05 13 1 0.03 -0.01 0.00 9.56173607695e-05 14 7 0.03 -0.05 0.03 0.00571269694602 15 16 0.10 0.15 -0.12 0.142263362111 16 8 0.07 -0.07 0.40 0.257673025585 17 6 0.08 0.12 -0.08 0.0309670346737 18 6 0.07 0.02 -0.08 0.0133203788854 19 6 0.09 0.17 -0.03 0.0431489196372 20 6 0.07 -0.03 -0.05 0.00944949955116 21 1 0.08 -0.02 -0.12 0.00202708804831 22 6 0.09 0.10 -0.00 0.0206067399851 23 1 0.10 0.25 -0.03 0.00701831428048 24 6 0.08 0.01 -0.01 0.00751405988405 25 1 0.05 -0.10 -0.06 0.00153943950839 26 1 0.09 0.13 0.03 0.00247648964393 27 1 0.07 -0.03 0.02 0.000592827636771 28 6 0.04 -0.08 0.06 0.0132065294932 29 1 -0.03 -0.23 0.19 0.00859600073318 30 1 0.29 -0.11 -0.03 0.00928444573072 31 1 -0.06 0.12 -0.02 0.00175935943816 32 6 -0.08 -0.02 0.01 0.0078556080606 33 8 -0.26 0.05 -0.31 0.25220999324 34 6 -0.10 -0.00 0.00 0.0113849392183 35 9 -0.11 0.00 0.01 0.0219900556398 36 9 -0.13 -0.02 0.01 0.0313628662404 37 9 -0.12 -0.00 0.01 0.026135721867 Reaction 43 1 6 0.01 -0.06 0.03 0.00499534409316 2 6 0.02 -0.09 0.06 0.0131399268537 3 6 0.02 -0.11 0.05 0.0162891655212 4 6 0.01 -0.09 0.03 0.00988209374951 5 6 0.00 -0.07 0.01 0.00542972184039 6 6 0.01 -0.06 0.01 0.0041265885987 7 6 0.05 -0.05 0.05 0.00814458276058 8 6 0.02 -0.10 0.07 0.0166149488316 9 1 0.02 -0.14 0.07 0.0022709781734 10 1 0.01 -0.10 0.03 0.00100324336977 11 1 0.00 -0.05 -0.01 0.000237130251037 12 1 0.01 -0.03 -0.01 0.000100324336977 13 1 0.03 -0.00 -0.01 9.12039427067e-05 14 7 0.03 -0.05 0.02 0.00481540908406 15 16 0.10 0.16 -0.13 0.151899515916 16 8 0.09 -0.08 0.39 0.24114770277 17 6 0.08 0.12 -0.08 0.0295376868117 18 6 0.07 0.01 -0.09 0.0142258712218 19 6 0.09 0.18 -0.03 0.0449580968384 20 6 0.06 -0.04 -0.05 0.0083617716342 21 1 0.07 -0.03 -0.13 0.00207032949944 22 6 0.09 0.11 0.01 0.022044670672 23 1 0.11 0.27 -0.02 0.00778881670715 24 6 0.07 0.00 0.00 0.00532112740358 25 1 0.04 -0.12 -0.05 0.00168727294007 26 1 0.10 0.15 0.05 0.00319213799473 27 1 0.06 -0.04 0.04 0.000620186810405 28 6 0.05 -0.09 0.06 0.0154204100267 29 1 -0.01 -0.20 0.16 0.00599209903583 30 1 0.22 -0.10 0.01 0.00533543064834 31 1 -0.03 0.04 0.01 0.000237130251037 32 6 -0.07 -0.02 0.01 0.00586409958762 33 8 -0.26 0.06 -0.31 0.242160928412 34 6 -0.11 0.01 0.01 0.0133571157274 35 9 -0.11 0.02 0.02 0.0221785458937 36 9 -0.15 -0.02 0.01 0.0395431438414 37 9 -0.13 0.01 0.02 0.0299152479496 Reaction 44 1 6 0.02 -0.07 0.03 0.00620450408011 2 6 0.02 -0.10 0.06 0.0140101705035 3 6 0.02 -0.12 0.06 0.0184133669474 4 6 0.01 -0.10 0.04 0.0117084996351 5 6 0.01 -0.08 0.01 0.00660479466593 6 6 0.02 -0.06 0.01 0.00410297850459 7 6 0.05 -0.05 0.05 0.00750544848401 8 6 0.02 -0.10 0.07 0.0153111149074 9 1 0.03 -0.14 0.07 0.00213478988999 10 1 0.01 -0.11 0.04 0.00115984647566 11 1 0.01 -0.06 0.00 0.000310973330432 12 1 0.01 -0.04 -0.00 0.000142879638306 13 1 0.03 -0.01 -0.01 9.24515306689e-05 14 7 0.04 -0.05 0.01 0.0049046349568 15 16 0.11 0.16 -0.14 0.152777541145 16 8 0.10 -0.09 0.41 0.248367986386 17 6 0.09 0.12 -0.08 0.028920994825 18 6 0.07 0.02 -0.09 0.0134097346248 19 6 0.09 0.18 -0.03 0.0414300756317 20 6 0.06 -0.04 -0.05 0.00770559377691 21 1 0.07 -0.03 -0.13 0.00190786340562 22 6 0.09 0.12 0.01 0.0226164180985 23 1 0.11 0.28 -0.02 0.00763985830709 24 6 0.07 0.01 0.00 0.00500363232267 25 1 0.04 -0.12 -0.06 0.00164731818283 26 1 0.09 0.16 0.05 0.00304249582747 27 1 0.06 -0.03 0.04 0.000512685760982 28 6 0.04 -0.09 0.06 0.0133096619783 29 1 0.02 -0.15 0.10 0.00276514123546 30 1 0.13 -0.10 0.04 0.00239533511278 31 1 0.02 -0.03 0.04 0.000243735853582 32 6 -0.07 -0.02 0.01 0.00540392290849 33 8 -0.27 0.07 -0.32 0.240364721518 34 6 -0.12 0.01 0.01 0.0146106063822 35 9 -0.12 0.03 0.01 0.0243989921352 36 9 -0.16 -0.02 0.01 0.0413515386188 37 9 -0.13 0.02 0.01 0.0275676924125 Reaction 45 1 6 0.06 -0.14 0.07 0.0320345677534 2 6 0.06 0.14 0.07 0.0320345677534 3 6 0.00 0.22 0.36 0.202923596445 4 6 -0.06 0.14 0.07 0.0320345677534 5 6 -0.06 -0.14 0.07 0.0320345677534 6 6 -0.00 -0.22 0.36 0.202923596445 7 1 0.00 -0.03 -0.29 0.00813837148758 8 1 0.01 -0.05 -0.05 0.000488302289255 9 1 -0.01 -0.05 -0.05 0.000488302289255 10 1 -0.01 0.05 -0.05 0.000488302289255 11 6 -0.01 0.00 -0.01 0.00022800404095 12 1 -0.02 0.00 -0.00 3.82982187651e-05 13 6 0.01 -0.00 -0.01 0.00022800404095 14 1 0.02 -0.00 -0.00 3.82982187651e-05 15 1 -0.00 0.03 -0.29 0.00813837148758 16 7 -0.00 -0.09 -0.40 0.223625989722 17 7 0.00 0.09 -0.40 0.223625989722 18 1 0.01 0.05 -0.05 0.000488302289255 Reaction 46 1 6 0.02 0.02 0.01 0.00065702848225 2 6 0.03 0.06 0.10 0.0105854588807 3 6 0.05 0.01 0.02 0.00219009494083 4 6 0.01 -0.03 -0.04 0.00189808228206 5 6 0.01 -0.03 -0.04 0.00189808228206 6 6 -0.01 -0.01 -0.04 0.0013140569645 7 16 0.23 0.22 0.42 0.540140915369 8 6 -0.39 -0.22 -0.54 0.359248573462 9 17 -0.07 -0.02 -0.05 0.0165934386522 10 6 -0.04 -0.01 -0.10 0.00854137026926 11 6 -0.02 -0.07 -0.01 0.0039421708935 12 8 -0.07 0.01 -0.08 0.0110929509655 13 6 0.06 -0.02 0.06 0.00554824051678 14 17 -0.02 -0.06 -0.09 0.0257411035502 15 1 -0.05 -0.08 0.13 0.00158185775869 16 1 0.16 0.02 0.16 0.00316371551738 17 1 0.08 0.01 -0.06 0.000619254393907 18 1 0.14 0.02 0.08 0.00161864514843 19 1 0.09 0.03 0.06 0.000772535184478 20 1 0.01 -0.03 -0.05 0.000214593106799 21 6 0.01 -0.03 -0.03 0.0013870601292 22 1 -0.04 -0.02 -0.06 0.000343348970879 23 1 0.04 0.03 0.05 0.000306561581142 24 1 0.01 -0.04 -0.03 0.000159412022194 25 1 0.03 -0.05 -0.03 0.000263642959782 26 1 0.02 -0.04 -0.03 0.000177805717062 Reaction 47 1 6 -0.01 0.02 0.02 0.00102877860263 2 6 -0.03 0.03 0.05 0.00491527554592 3 6 -0.19 0.27 -0.31 0.234447212667 4 6 0.23 -0.30 0.22 0.218672607427 5 6 -0.11 0.35 -0.32 0.270911698694 6 6 -0.05 0.01 0.02 0.00342926200878 7 6 -0.00 0.01 0.05 0.00297202707428 8 6 0.18 -0.38 0.20 0.247821334501 9 6 0.00 0.00 0.03 0.00102877860263 10 9 0.00 0.01 0.01 0.000361947174154 11 9 0.00 0.01 0.01 0.000361947174154 12 1 0.02 -0.03 -0.03 0.000211206913519 13 9 -0.01 -0.00 0.00 0.000180973587077 14 9 -0.01 -0.01 0.01 0.00054292076123 15 1 0.13 -0.14 0.03 0.00359051752982 16 1 -0.21 0.01 0.19 0.00770905234344 17 1 0.03 0.05 -0.00 0.000326410684529 18 1 0.05 -0.02 -0.01 0.000288009427526 19 1 -0.07 -0.01 -0.03 0.000566418540801 20 1 0.02 0.02 -0.04 0.000230407542021 21 1 -0.05 -0.04 0.01 0.000403213198536 Reaction 48 1 6 -0.28 -0.28 0.04 0.207827937676 2 6 0.04 -0.04 0.01 0.00432974870158 3 6 0.02 -0.01 0.01 0.000787227036651 4 6 0.01 -0.03 0.01 0.00144324956719 5 6 0.02 -0.05 0.00 0.00380493067715 6 6 0.24 0.39 0.08 0.283532937701 7 6 0.04 0.01 -0.02 0.00275529462828 8 6 -0.32 -0.28 -0.09 0.247845312039 9 1 0.01 -0.02 0.01 6.61159186957e-05 10 1 -0.00 -0.01 0.03 0.000110193197826 11 6 0.20 0.35 -0.04 0.215306594524 12 1 -0.21 -0.14 0.01 0.00703032602131 13 1 0.03 -0.01 -0.01 0.000121212517609 14 1 0.01 -0.01 -0.01 3.30579593478e-05 15 1 -0.27 -0.01 -0.04 0.00822041255783 16 1 0.22 -0.23 -0.07 0.0117025176091 17 1 -0.08 -0.09 -0.02 0.00164187864761 18 17 -0.01 -0.01 -0.00 0.000764678448906 19 17 0.00 -0.01 -0.00 0.000382339224453 20 17 0.01 0.02 -0.00 0.00191169612226 21 17 0.01 -0.00 0.00 0.000382339224453 b) wB97X-D/6-31G(d) level of theory employing the CPCM solvation model. Reaction 1 1 1 -0.01 -0.02 0.03 0.00017678763095 2 1 0.01 0.01 -0.02 7.57661275499e-05 3 6 0.00 -0.04 0.14 0.0318752548358 4 6 -0.17 -0.21 0.41 0.362505846269 5 1 0.01 -0.04 0.04 0.000416713701525 6 6 0.00 0.01 0.00 0.000150354975641 7 1 0.01 0.02 -0.01 7.57661275499e-05 8 1 0.01 0.00 -0.03 0.00012627687925 9 6 0.09 0.09 -0.10 0.0393930036178 10 8 0.03 -0.03 0.06 0.0108221143654 11 15 -0.01 -0.02 -0.02 0.00349279442326 12 8 -0.00 -0.01 -0.00 0.000200409525285 13 8 0.01 0.02 0.01 0.00120245715171 14 8 0.00 0.01 0.01 0.000400819050571 15 6 0.01 0.00 -0.02 0.000751774878203 16 6 -0.01 -0.00 0.01 0.000300709951281 17 1 -0.01 0.01 -0.01 3.7883063775e-05 18 1 -0.02 -0.01 -0.01 7.57661275499e-05 19 6 0.21 0.26 -0.41 0.420693221842 20 1 0.01 -0.03 -0.01 0.000138904567175 21 6 -0.01 -0.03 0.12 0.0231546662486 22 6 0.05 0.06 -0.12 0.0308227700063 23 1 -0.07 0.18 0.07 0.00532888430434 24 1 -0.05 -0.07 0.10 0.00219721769895 25 1 0.14 0.10 -0.15 0.00657902540892 26 6 0.00 -0.05 0.00 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0.00328219084609 30 1 0.10 -0.11 0.06 0.00205737328645 31 1 -0.02 0.01 0.07 0.000432288550461 32 6 -0.00 -0.06 0.00 0.00343144022671 33 8 -0.17 0.07 -0.34 0.189812622522 34 6 -0.08 -0.00 0.01 0.00619565596489 35 9 -0.10 0.02 0.01 0.0158452471535 36 9 -0.13 -0.04 0.03 0.0292759804551 37 9 -0.09 -0.01 0.01 0.0125252906071 Reaction 43 1 6 -0.01 -0.04 0.04 0.0032297394924 2 6 -0.01 -0.07 0.07 0.0096892184772 3 6 -0.01 -0.05 0.04 0.00411057753578 4 6 -0.01 -0.01 0.01 0.000293612681127 5 6 -0.00 -0.01 -0.02 0.000489354468545 6 6 0.01 -0.03 -0.01 0.0010765798308 7 6 0.03 -0.09 0.12 0.0229017891279 8 6 -0.03 -0.11 0.12 0.0268166248763 9 1 -0.01 -0.07 0.06 0.000706900096782 10 1 -0.00 0.01 -0.01 1.64395371345e-05 11 1 0.01 0.02 -0.05 0.000246593057017 12 1 0.01 -0.00 -0.02 4.10988428362e-05 13 1 0.01 -0.05 0.04 0.000345230279824 14 7 0.02 -0.05 0.03 0.00433989442264 15 16 0.10 0.20 -0.20 0.234685129847 16 8 0.13 -0.19 0.41 0.288431608149 17 6 0.07 0.13 -0.11 0.0331782329674 18 6 0.03 0.01 -0.11 0.0128210870759 19 6 0.10 0.18 -0.03 0.042378096976 20 6 0.01 -0.05 -0.04 0.00411057753578 21 1 0.02 -0.05 -0.18 0.00290157830423 22 6 0.09 0.09 0.04 0.0174210190802 23 1 0.13 0.28 -0.02 0.00786631851884 24 6 0.05 -0.02 0.04 0.00440419021691 25 1 -0.02 -0.14 -0.04 0.00177547001052 26 1 0.12 0.12 0.10 0.00318927020409 27 1 0.03 -0.07 0.09 0.00114254783085 28 6 -0.00 -0.08 0.10 0.0160508265683 29 1 -0.04 -0.14 0.15 0.00359203886388 30 1 0.11 -0.10 0.06 0.00211248052178 31 1 -0.02 0.01 0.07 0.000443867502631 32 6 0.00 -0.06 0.00 0.00352335217353 33 8 -0.16 0.07 -0.32 0.173372052117 34 6 -0.08 -0.01 0.02 0.00675309166593 35 9 -0.10 0.03 0.01 0.0170444118812 36 9 -0.14 -0.05 0.03 0.0356383157517 37 9 -0.09 -0.01 0.01 0.0128607835104 Reaction 44 1 6 -0.01 -0.04 0.04 0.00329069581481 2 6 -0.01 -0.07 0.07 0.00987208744442 3 6 -0.01 -0.06 0.05 0.00618251940964 4 6 -0.01 -0.01 0.01 0.000299154164982 5 6 -0.00 -0.01 -0.02 0.000498590274971 6 6 0.01 -0.03 -0.01 0.00109689860494 7 6 0.03 -0.08 0.12 0.0216388179337 8 6 -0.03 -0.11 0.12 0.0273227470684 9 1 -0.01 -0.07 0.06 0.000720241739447 10 1 -0.01 0.01 -0.01 2.51247118412e-05 11 1 0.01 0.02 -0.05 0.000251247118412 12 1 0.01 -0.00 -0.02 4.18745197353e-05 13 1 0.01 -0.05 0.04 0.000351745965777 14 7 0.02 -0.05 0.03 0.0044218031971 15 16 0.10 0.20 -0.20 0.23911444759 16 8 0.14 -0.19 0.40 0.286697891372 17 6 0.07 0.13 -0.11 0.033804420643 18 6 0.03 0.01 -0.11 0.0130630652042 19 6 0.10 0.18 -0.03 0.0431779178125 20 6 0.01 -0.06 -0.04 0.00528505691469 21 1 0.02 -0.05 -0.18 0.00295634109331 22 6 0.09 0.09 0.04 0.017749813789 23 1 0.13 0.29 -0.02 0.00849215260232 24 6 0.05 -0.02 0.04 0.00448731247474 25 1 -0.02 -0.14 -0.04 0.00180897925257 26 1 0.12 0.12 0.10 0.00324946273146 27 1 0.03 -0.07 0.09 0.00116411164864 28 6 -0.00 -0.08 0.10 0.016353761019 29 1 -0.04 -0.15 0.16 0.00416232726169 30 1 0.11 -0.10 0.06 0.00215235031439 31 1 -0.03 0.01 0.07 0.000494119332877 32 6 0.01 -0.06 0.00 0.00368956803478 33 8 -0.15 0.06 -0.31 0.162422263911 34 6 -0.08 -0.01 0.02 0.0068805457946 35 9 -0.14 -0.05 0.03 0.0363109336733 36 9 -0.09 -0.01 0.01 0.0131035108473 37 9 -0.10 0.03 0.01 0.0173660987133 Reaction 45 1 6 0.06 -0.15 0.07 0.0394465642037 2 6 0.06 0.15 0.07 0.0394465642037 3 6 -0.00 0.21 0.34 0.20321342914 4 6 -0.06 0.15 0.07 0.0394465642037 5 6 -0.06 -0.15 0.07 0.0394465642037 6 6 0.00 -0.21 0.34 0.20321342914 7 1 -0.00 -0.10 -0.35 0.0141602004871 8 1 0.01 -0.04 -0.06 0.000566408019483 9 1 -0.01 -0.04 -0.06 0.000566408019483 10 1 -0.01 0.04 -0.06 0.000566408019483 11 6 -0.01 -0.00 -0.02 0.000636234906512 12 1 -0.01 0.00 -0.01 2.13738875277e-05 13 6 0.01 0.00 -0.02 0.000636234906512 14 1 0.01 -0.00 -0.01 2.13738875277e-05 15 1 0.00 0.10 -0.35 0.0141602004871 16 7 0.00 -0.08 -0.36 0.201942817133 17 7 -0.00 0.08 -0.36 0.201942817133 18 1 0.01 0.04 -0.06 0.000566408019483 Reaction 46 1 6 0.01 0.02 -0.00 0.000382533946448 2 6 0.01 0.05 0.07 0.00573800919672 3 6 0.03 -0.00 0.01 0.000765067892896 4 6 0.01 -0.03 -0.03 0.0014536289965 5 6 0.01 -0.03 -0.03 0.0014536289965 6 6 -0.01 -0.01 -0.03 0.000841574682185 7 16 0.20 0.24 0.38 0.493292885233 8 6 -0.42 -0.29 -0.56 0.439225477311 9 17 -0.05 -0.02 -0.04 0.0100325791449 10 6 -0.03 -0.01 -0.08 0.00566150240743 11 6 -0.00 -0.09 -0.00 0.00619704993245 12 8 -0.06 0.00 -0.07 0.00866801106428 13 6 0.03 -0.03 0.04 0.00260123083585 14 17 -0.01 -0.05 -0.06 0.0138226645997 15 1 0.18 0.00 0.11 0.00285934147209 16 1 -0.01 0.12 -0.08 0.00134292666892 17 1 -0.06 -0.11 0.06 0.00124011888565 18 1 0.16 0.03 0.10 0.00234530255576 19 1 0.07 0.02 0.03 0.000398380160157 20 1 0.01 -0.03 -0.04 0.000167062647808 21 6 0.02 -0.02 -0.01 0.000688561103606 22 1 -0.02 -0.01 -0.03 8.9956810358e-05 23 1 0.04 0.03 0.06 0.000391954673703 24 1 0.03 -0.02 -0.02 0.00010923326972 25 1 0.03 -0.02 -0.01 8.9956810358e-05 26 1 0.03 -0.03 -0.02 0.000141360701991 Reaction 47 1 6 0.01 -0.09 0.04 0.0119947519154 2 6 0.04 -0.03 -0.02 0.00354946740353 3 6 0.10 -0.10 0.20 0.0734372566248 4 6 -0.25 0.34 -0.34 0.359475371178 5 6 0.13 -0.36 0.44 0.416266849635 6 6 0.08 -0.03 -0.02 0.00942444793352 7 6 -0.01 0.01 -0.03 0.00134634970479 8 6 -0.08 0.22 -0.12 0.084697635974 9 6 -0.06 0.04 -0.09 0.0162785918852 10 9 0.00 -0.01 -0.00 0.000193776441147 11 9 -0.00 -0.01 -0.01 0.000387552882295 12 1 0.02 0.03 0.04 0.000298104977775 13 9 0.01 -0.00 0.00 0.000193776441147 14 9 0.01 0.01 -0.01 0.000581329323442 15 1 -0.16 0.13 -0.10 0.00539672804593 16 1 0.31 -0.05 -0.20 0.0142473620413 17 1 -0.06 -0.05 -0.03 0.000719563739457 18 1 -0.03 -0.01 0.07 0.000606489437543 19 1 0.04 0.01 0.00 0.000174751193868 20 1 -0.05 0.04 -0.01 0.000431738243674 21 1 0.04 0.03 -0.02 0.000298104977775 Reaction 48 1 6 -0.27 -0.36 -0.01 0.231436540354 2 6 0.07 -0.04 0.01 0.00753939371341 3 6 0.02 0.00 0.02 0.000913865904655 4 6 0.00 -0.03 0.01 0.00114233238082 5 6 0.03 -0.05 0.00 0.00388393009478 6 6 0.19 0.46 0.11 0.296777952537 7 6 0.04 -0.01 -0.02 0.00239889799972 8 6 -0.29 -0.32 -0.12 0.229494575307 9 1 0.00 -0.00 0.03 8.63457632521e-05 10 1 -0.01 -0.01 0.03 0.000105533710641 11 6 0.16 0.40 -0.00 0.21201688988 12 1 -0.08 -0.00 -0.02 0.000652390211238 13 1 0.02 0.01 -0.01 5.7563842168e-05 14 1 0.00 -0.01 -0.02 4.79698684734e-05 15 1 -0.20 -0.08 -0.03 0.00453794955758 16 1 0.21 -0.15 -0.09 0.00716669834992 17 1 0.02 0.02 0.00 7.67517895574e-05 18 17 -0.00 -0.01 0.00 0.000332883747292 19 17 0.01 -0.01 -0.00 0.000665767494583 20 17 0.00 0.01 0.00 0.000332883747292 21 17 0.01 -0.00 -0.00 0.000332883747292 c) mPW1k/6-31G(d) level of theory employing the CPCM solvation model. Reaction 1 1 1 0.01 0.05 -0.02 0.000436983963445 2 1 -0.02 -0.00 0.03 0.000189359717493 3 6 0.01 0.05 -0.15 0.0435323317721 4 6 0.15 0.18 -0.34 0.295707671998 5 1 0.00 0.05 -0.09 0.00154401000417 6 6 0.00 0.01 -0.03 0.00173435584749 7 1 -0.03 -0.02 0.00 0.000189359717493 8 1 -0.02 -0.00 0.02 0.000116529056919 9 6 -0.10 -0.08 0.10 0.0457869943738 10 8 -0.03 0.03 -0.06 0.0124833895599 11 15 0.01 0.01 0.01 0.00134298813109 12 8 0.00 -0.01 0.00 0.000231173880739 13 8 0.00 -0.01 -0.01 0.000462347761477 14 8 0.00 -0.01 -0.00 0.000231173880739 15 6 -0.02 -0.00 0.02 0.00138748467799 16 6 0.01 0.02 0.00 0.000867177923747 17 1 0.01 -0.01 0.00 2.91322642297e-05 18 1 0.03 0.03 0.04 0.000495248491904 19 6 -0.22 -0.23 0.35 0.388148838669 20 1 -0.02 0.02 0.03 0.000247624245952 21 6 0.02 0.04 -0.13 0.0327793255176 22 6 -0.09 -0.08 0.14 0.0591415343995 23 1 0.02 -0.18 -0.04 0.0050107494475 24 1 0.06 0.09 -0.15 0.00498161718327 25 1 -0.18 -0.14 0.23 0.0152798725885 26 6 -0.01 0.04 0.01 0.00312184052549 27 1 -0.14 0.16 0.17 0.0107935038971 28 1 -0.06 -0.06 0.09 0.00222861821357 29 6 -0.03 -0.00 0.06 0.00780460131372 30 1 0.05 0.09 -0.07 0.0022577504778 31 1 -0.01 0.02 0.12 0.00217035368511 32 1 0.09 0.12 -0.16 0.00700630954723 33 1 -0.13 -0.18 -0.26 0.0170278084422 34 17 -0.01 0.00 -0.00 0.00050540357898 35 50 0.04 -0.00 0.01 0.0291670958763 36 17 0.02 0.00 0.00 0.00202161431592 37 17 -0.01 0.00 -0.02 0.0025270178949 38 17 -0.01 -0.00 0.01 0.00101080715796 Reaction 2 1 6 0.21 0.38 0.07 0.291394084553 2 6 0.03 0.20 0.03 0.0629796935591 3 1 0.06 0.18 0.01 0.00456811994937 4 1 0.03 0.10 0.02 0.00142991012266 5 6 -0.01 0.02 0.03 0.00210936772686 6 6 -0.02 -0.03 0.00 0.00195869860351 7 1 0.06 0.12 0.03 0.00239161958568 8 1 0.02 0.01 0.01 7.59244312915e-05 9 6 -0.18 -0.09 -0.03 0.0623770170657 10 6 -0.35 -0.36 -0.10 0.394903772293 11 1 -0.15 -0.07 -0.02 0.00351783198317 12 1 -0.30 -0.27 -0.03 0.0207273697426 13 6 -0.12 -0.13 -0.02 0.047762112101 14 1 -0.07 0.06 -0.17 0.00473262288384 15 1 -0.03 -0.18 0.25 0.0121226008629 16 1 0.10 0.11 0.00 0.0027965498859 17 8 0.04 0.06 0.02 0.011246382316 18 7 0.05 0.06 -0.01 0.0109007897855 19 8 -0.04 0.01 -0.00 0.00341408034593 20 50 0.05 -0.02 -0.00 0.0432243347786 21 17 -0.02 0.00 -0.00 0.00175624199132 22 17 -0.01 0.03 0.01 0.00482966547613 23 17 0.02 -0.01 -0.01 0.00263436298698 24 17 -0.03 -0.02 0.01 0.00614684696962 Reaction 3 1 1 -0.00 -0.00 -0.00 0.0 2 1 0.00 -0.00 0.00 0.0 3 6 -0.05 -0.11 0.20 0.0758580767226 4 6 -0.30 -0.29 0.35 0.412078856335 5 1 -0.01 0.01 -0.03 0.000128353556181 6 6 -0.01 0.02 0.02 0.00125040785806 7 1 0.01 0.00 0.01 2.33370102147e-05 8 1 0.00 -0.00 0.00 0.0 9 6 0.08 0.02 -0.02 0.0100032628645 10 8 -0.03 -0.01 0.02 0.0025926134828 11 15 -0.01 0.01 -0.01 0.00107582876107 12 8 0.01 0.01 0.00 0.000370373354686 13 8 0.00 0.00 0.00 0.0 14 8 -0.01 0.00 -0.00 0.000185186677343 15 6 0.00 -0.00 0.00 0.0 16 6 -0.00 0.00 0.00 0.0 17 1 0.00 0.00 0.00 0.0 18 1 -0.01 0.00 0.01 2.33370102147e-05 19 6 0.27 0.29 -0.34 0.378734646787 20 1 0.09 0.08 -0.18 0.00547252889534 21 6 0.01 -0.05 0.04 0.00583523667097 22 6 0.01 0.04 -0.04 0.0045848288129 23 1 -0.01 -0.21 -0.14 0.00744450625848 24 1 -0.01 0.02 0.02 0.000105016545966 25 1 0.08 0.04 -0.02 0.000980154429017 26 6 -0.05 -0.04 -0.04 0.00791924976774 27 1 -0.05 0.07 0.16 0.00385060668542 28 1 0.01 0.01 0.01 3.5005515322e-05 29 6 0.07 0.11 -0.17 0.0637708007613 30 1 -0.10 -0.07 0.05 0.00203031988868 31 1 -0.01 0.11 -0.12 0.00310382235855 32 1 -0.04 -0.02 0.01 0.000245038607254 33 1 0.27 -0.15 0.10 0.0122986043831 Reaction 4 1 6 0.43 -0.27 0.08 0.340831642586 2 6 0.22 -0.28 -0.01 0.163707552779 3 1 -0.09 0.01 0.00 0.000888437706803 4 1 -0.06 0.12 0.02 0.00199356753722 5 6 0.03 0.02 0.06 0.00632125302298 6 6 -0.21 0.22 -0.00 0.119329776454 7 1 0.10 -0.04 0.03 0.00135432577256 8 1 -0.19 0.17 0.02 0.00708583244206 9 6 -0.06 -0.04 -0.01 0.00683727367791 10 6 -0.41 0.28 -0.08 0.326254059084 11 1 0.02 -0.05 -0.01 0.000325038185416 12 1 -0.14 0.04 -0.03 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0.00164275542757 33 8 -0.15 0.07 -0.34 0.184187681661 34 6 -0.08 -0.00 0.01 0.00628112369365 35 9 -0.09 0.02 0.00 0.0130040519647 36 9 -0.12 -0.04 0.01 0.0246312043095 37 9 -0.08 0.00 0.00 0.00979128618515 Reaction 45 1 6 0.05 -0.15 0.07 0.0399059351533 2 6 0.05 0.15 0.07 0.0399059351533 3 6 -0.00 0.21 0.33 0.204200939079 4 6 -0.05 0.15 0.07 0.0399059351533 5 6 -0.05 -0.15 0.07 0.0399059351533 6 6 0.00 -0.21 0.33 0.204200939079 7 1 -0.00 -0.11 -0.36 0.0158833530804 8 1 0.02 -0.04 -0.05 0.000504411353999 9 1 -0.02 -0.04 -0.05 0.000504411353999 10 1 -0.02 0.04 -0.05 0.000504411353999 11 6 -0.01 -0.00 -0.02 0.000667323330322 12 1 -0.00 -0.00 -0.01 1.12091412e-05 13 6 0.01 0.00 -0.02 0.000667323330322 14 1 0.00 0.00 -0.01 1.12091412e-05 15 1 0.00 0.11 -0.36 0.0158833530804 16 7 0.00 -0.07 -0.35 0.198416482355 17 7 -0.00 0.07 -0.35 0.198416482355 18 1 0.02 0.04 -0.05 0.000504411353999 Reaction 46 1 6 0.03 0.03 0.01 0.00144389625934 2 6 0.03 0.06 0.09 0.0095753120356 3 6 0.05 0.00 0.01 0.00197585803909 4 6 0.02 -0.03 -0.04 0.00220384165899 5 6 0.02 -0.03 -0.03 0.00167187987923 6 6 0.00 0.00 -0.03 0.000683950859686 7 16 0.22 0.23 0.37 0.482295996149 8 6 -0.46 -0.27 -0.54 0.437804544739 9 17 -0.06 -0.02 -0.04 0.0124013944547 10 6 -0.05 -0.03 -0.09 0.00873937209598 11 6 -0.02 -0.10 -0.01 0.00797942669633 12 8 -0.06 0.00 -0.06 0.0072931549634 13 6 0.04 -0.03 0.04 0.00311577613857 14 17 -0.02 -0.05 -0.06 0.0143944757063 15 1 0.16 -0.02 0.08 0.00206791858475 16 1 0.01 0.09 -0.04 0.000625481547239 17 1 -0.01 -0.08 0.06 0.000644628941543 18 1 0.15 -0.00 0.07 0.00174879534636 19 1 0.09 0.02 0.04 0.000644628941543 20 1 0.01 -0.03 -0.06 0.000293593379316 21 6 0.02 -0.03 -0.02 0.00129190717941 22 1 -0.02 -0.01 -0.03 8.93545067485e-05 23 1 0.05 0.04 0.06 0.000491449787117 24 1 0.03 -0.04 -0.02 0.000185091478265 25 1 0.02 -0.03 -0.02 0.000108501901052 26 1 0.04 -0.04 -0.02 0.000229768731639 Reaction 47 1 6 0.01 -0.07 0.04 0.00825235164428 2 6 0.04 -0.03 -0.02 0.00362603329824 3 6 0.10 -0.10 0.21 0.0801478394543 4 6 -0.24 0.33 -0.34 0.352725514978 5 6 0.12 -0.35 0.44 0.413242760369 6 6 0.08 -0.03 -0.03 0.0102529217399 7 6 -0.01 0.01 -0.03 0.00137539194071 8 6 -0.08 0.22 -0.14 0.0930265094446 9 6 -0.06 0.03 -0.08 0.0136288837762 10 9 0.00 -0.01 -0.00 0.000197956410958 11 9 -0.00 -0.01 -0.01 0.000395912821916 12 1 0.03 0.02 0.05 0.000399046423221 13 9 0.01 -0.00 0.00 0.000197956410958 14 9 0.01 0.01 -0.01 0.000593869232874 15 1 -0.15 0.13 -0.11 0.00540812915681 16 1 0.30 -0.05 -0.20 0.0139141187044 17 1 -0.06 -0.05 -0.03 0.000735085516459 18 1 -0.03 -0.02 0.07 0.00065107574315 19 1 0.05 0.01 0.01 0.00028353298492 20 1 -0.06 0.04 -0.02 0.000588068413168 21 1 0.04 0.03 -0.03 0.000357041536566 Reaction 48 1 6 -0.26 -0.37 -0.04 0.233197603261 2 6 0.07 -0.03 0.00 0.00656257204712 3 6 0.02 -0.00 0.02 0.000905182351327 4 6 -0.00 -0.04 0.01 0.00192351249657 5 6 0.03 -0.05 0.00 0.00384702499314 6 6 0.19 0.46 0.14 0.302444053137 7 6 0.04 -0.00 -0.02 0.00226295587832 8 6 -0.28 -0.32 -0.14 0.226748179007 9 1 0.00 -0.00 0.03 8.55253058567e-05 10 1 -0.01 -0.02 0.03 0.000133039364666 11 6 0.15 0.40 0.02 0.206947315072 12 1 -0.09 -0.02 -0.03 0.000893264305614 13 1 0.01 0.01 -0.01 2.85084352856e-05 14 1 0.00 -0.02 -0.01 4.75140588093e-05 15 1 -0.20 -0.09 -0.03 0.00465637776331 16 1 0.22 -0.14 -0.11 0.00761175222125 17 1 0.01 0.02 0.01 5.70168705711e-05 18 17 -0.00 -0.01 0.00 0.000329720686106 19 17 0.01 -0.01 -0.00 0.000659441372213 20 17 0.00 0.01 0.00 0.000329720686106 21 17 0.01 -0.00 -0.00 0.000329720686106 d) Employing different methods, as specified in Table S7. Reaction 1 1 1 0.00 0.01 -0.02 6.03239066159e-05 2 1 -0.01 -0.01 0.01 3.61943439696e-05 3 6 -0.01 0.05 -0.10 0.018100224602 4 6 0.14 0.29 -0.39 0.367463289936 5 1 -0.02 0.03 0.07 0.000748016442037 6 6 0.01 -0.02 0.01 0.000861915457239 7 1 -0.02 -0.02 0.01 0.000108583031909 8 1 -0.01 -0.00 0.03 0.000120647813232 9 6 -0.10 -0.12 0.09 0.0466870872671 10 8 0.01 0.04 -0.06 0.010148219289 11 15 0.01 0.01 0.02 0.00222473035305 12 8 0.00 0.01 -0.00 0.000191475835641 13 8 -0.01 -0.01 -0.01 0.000574427506923 14 8 0.00 0.00 -0.01 0.000191475835641 15 6 -0.01 -0.01 0.02 0.000861915457239 16 6 0.00 0.00 -0.00 0.0 17 1 0.00 -0.01 0.00 1.20647813232e-05 18 1 0.01 0.01 0.01 3.61943439696e-05 19 6 -0.18 -0.36 0.39 0.451212741865 20 1 -0.04 0.02 0.03 0.000349878658372 21 6 -0.00 0.06 -0.11 0.0225534544644 22 6 -0.04 -0.07 0.09 0.0209732761262 23 1 0.10 -0.12 -0.10 0.00415028477518 24 1 0.02 0.03 -0.01 0.000168906938525 25 1 -0.09 -0.09 0.03 0.00206307760626 26 6 -0.02 0.06 0.01 0.00588975562447 27 1 -0.17 0.17 0.15 0.00968801940252 28 1 -0.06 -0.08 0.08 0.001978624137 29 6 -0.02 0.01 0.05 0.0043095772862 30 1 0.02 0.12 -0.06 0.00221991976347 31 1 0.02 0.01 0.13 0.00209927195023 32 1 0.05 0.10 -0.09 0.00248534495258 33 1 -0.20 -0.11 -0.24 0.0132350651115 34 17 -0.00 0.01 -0.00 0.000418613782457 35 50 0.02 -0.00 0.00 0.00568433244049 36 17 0.01 0.00 -0.00 0.000418613782457 37 17 0.00 0.00 -0.02 0.00167445512983 38 17 -0.00 0.00 0.00 0.0 Reaction 2 1 6 0.29 0.45 0.14 0.390815688872 2 6 0.03 0.15 0.03 0.0310150922259 3 1 0.03 0.13 0.03 0.0020045387018 4 1 -0.00 -0.08 0.02 0.00072892316429 5 6 0.01 0.02 0.05 0.0038290237316 6 6 -0.03 -0.07 0.00 0.00740277921442 7 1 0.06 0.10 0.05 0.00172583278604 8 1 -0.06 -0.08 0.01 0.00108266528814 9 6 -0.15 -0.06 -0.03 0.0344612135844 10 6 -0.36 -0.45 -0.17 0.460759189036 11 1 -0.09 -0.02 -0.02 0.000954031788556 12 1 -0.18 -0.07 -0.02 0.00404123577849 13 6 -0.06 -0.09 -0.02 0.0154437290508 14 1 0.03 0.11 -0.15 0.00380540769593 15 1 -0.04 -0.12 0.29 0.0107301777567 16 1 0.07 -0.01 -0.04 0.000707484247693 17 8 0.07 0.05 0.02 0.0132697261612 18 7 0.05 0.02 -0.03 0.00565968699755 19 8 -0.03 -0.00 0.00 0.00153112224937 20 50 0.02 -0.01 -0.00 0.00631310287747 21 17 -0.01 0.01 -0.00 0.000743869758426 22 17 0.00 0.02 0.00 0.00148773951685 23 17 0.01 0.00 -0.00 0.000371934879213 24 17 -0.01 -0.01 0.01 0.00111580463764 Reaction 3 1 1 -0.00 -0.00 -0.00 0.0 2 1 0.00 -0.00 0.00 0.0 3 6 -0.03 -0.08 0.16 0.0448766340678 4 6 -0.29 -0.28 0.39 0.429124288077 5 1 -0.01 0.02 -0.05 0.000343677949184 6 6 -0.01 0.03 0.01 0.0015004345737 7 1 0.01 0.00 0.00 1.14559316395e-05 8 1 0.00 -0.00 0.00 0.0 9 6 0.09 0.02 -0.05 0.015004345737 10 8 -0.04 -0.01 0.03 0.00472713799353 11 15 -0.01 0.00 -0.01 0.000704153081549 12 8 0.01 0.01 0.00 0.000363625999502 13 8 0.01 0.00 0.00 0.000181812999751 14 8 -0.01 0.00 -0.01 0.000363625999502 15 6 0.00 -0.00 0.00 0.0 16 6 -0.00 0.00 0.00 0.0 17 1 0.00 -0.00 0.00 0.0 18 1 -0.01 0.00 0.00 1.14559316395e-05 19 6 0.28 0.30 -0.37 0.416438795772 20 1 0.07 0.05 -0.14 0.00309310154265 21 6 0.00 -0.05 0.05 0.00682015715316 22 6 0.02 0.05 -0.05 0.00736576972542 23 1 -0.04 -0.18 -0.16 0.00682773525711 24 1 -0.03 0.02 0.04 0.000332222017544 25 1 0.10 0.02 -0.00 0.0011914168905 26 6 -0.05 -0.05 -0.02 0.00736576972542 27 1 -0.03 0.07 0.15 0.00324202865397 28 1 0.03 0.01 -0.02 0.000160383042952 29 6 0.04 0.07 -0.13 0.0319183354768 30 1 -0.12 -0.09 0.09 0.00350551508167 31 1 -0.02 0.09 -0.10 0.0021193473533 32 1 -0.04 -0.01 0.01 0.00020620676951 33 1 0.26 -0.17 0.10 0.012200567196 Reaction 4 1 6 0.46 -0.29 0.11 0.390619221773 2 6 0.17 -0.23 -0.00 0.103809786683 3 1 -0.05 -0.03 0.02 0.000405018282181 4 1 -0.07 0.14 0.02 0.00265393558587 5 6 0.03 0.01 0.06 0.00583771416555 6 6 -0.16 0.17 -0.01 0.0692911290085 7 1 0.13 -0.07 0.04 0.00249405994817 8 1 -0.18 0.14 0.01 0.00555301381622 9 6 -0.08 -0.03 -0.01 0.00939110539676 10 6 -0.45 0.30 -0.11 0.386558203223 11 1 0.01 -0.04 -0.01 0.000191850765244 12 1 -0.14 0.01 -0.04 0.00227023405538 13 6 -0.03 0.04 -0.02 0.00368029806089 14 1 0.11 -0.05 -0.12 0.00309092899559 15 1 -0.03 -0.01 0.25 0.00676806866276 16 1 0.03 0.01 -0.06 0.000490285288956 17 8 0.03 0.01 -0.00 0.00169155276601 18 8 -0.02 0.02 -0.00 0.00135324221281 19 7 0.04 -0.01 -0.03 0.00385035130907 Reaction 5 1 1 -0.11 -0.20 0.07 0.00711043990188 2 6 -0.10 -0.14 0.02 0.0445591433928 3 6 0.10 0.50 -0.00 0.386179242738 4 6 0.05 -0.12 -0.05 0.0288149127273 5 6 0.01 -0.41 -0.01 0.249976794434 6 6 -0.01 -0.06 -0.02 0.00608974959702 7 6 0.11 0.22 -0.03 0.0911977134773 8 6 0.02 -0.00 -0.04 0.00297060955952 9 8 -0.13 -0.03 0.05 0.0401894600316 10 6 0.02 -0.11 -0.01 0.018714840225 11 1 0.01 0.16 0.01 0.0032184096398 12 6 -0.07 0.01 0.06 0.0127736211059 13 1 -0.10 0.03 0.02 0.00140961352441 14 6 0.02 0.22 0.02 0.0730769951642 15 1 0.03 0.01 -0.02 0.000174642383555 16 1 0.02 -0.02 -0.00 9.97956477457e-05 17 1 0.04 -0.08 0.02 0.00104785430133 18 1 0.02 0.08 -0.05 0.00116012440504 19 1 0.27 -0.12 -0.18 0.014931923794 20 1 -0.15 -0.21 0.06 0.00875706808969 21 1 -0.07 -0.14 -0.02 0.00310613953608 22 1 0.13 -0.01 -0.01 0.00213313197056 23 1 0.09 -0.10 -0.02 0.00230777435412 Reaction 6 1 1 -0.18 -0.33 0.05 0.0189141410099 2 6 -0.16 -0.25 0.01 0.138130723258 3 6 0.06 0.48 -0.02 0.367095708976 4 6 0.06 -0.04 -0.03 0.00955325863803 5 6 0.03 -0.35 0.00 0.193257723923 6 6 -0.03 -0.03 -0.02 0.00344543754158 7 6 0.14 0.29 -0.03 0.163814894023 8 6 0.04 0.01 -0.02 0.00328882674424 9 6 0.02 -0.11 -0.00 0.0195763496681 10 1 -0.02 0.09 0.03 0.00123639030246 11 6 -0.06 -0.03 0.05 0.0109627558141 12 1 -0.09 0.09 0.04 0.00234124972167 13 6 -0.02 0.12 0.03 0.0245878951831 14 1 0.02 0.07 0.01 0.000710266769496 15 1 0.02 0.05 0.03 0.000499817356312 16 1 0.03 -0.02 0.03 0.000289367943128 17 1 -0.01 0.02 -0.06 0.000539276621284 18 1 0.27 -0.07 -0.09 0.0112985028703 19 1 -0.12 -0.21 0.03 0.00781293446445 20 1 -0.02 -0.04 -0.01 0.000276214854804 21 1 0.10 -0.04 -0.00 0.00152575824558 22 1 0.10 -0.08 0.00 0.00215710648514 23 6 -0.08 -0.05 0.01 0.014094971761 24 1 -0.14 -0.06 0.01 0.00306466957949 25 1 -0.06 -0.04 0.08 0.00152575824558 Reaction 7 1 1 -0.22 -0.44 0.01 0.0354488759773 2 6 -0.18 -0.31 0.03 0.225598350613 3 6 0.04 0.41 0.02 0.296555482529 4 6 0.04 -0.01 0.01 0.00313815325428 5 6 0.01 -0.28 0.01 0.137032692104 6 6 -0.04 -0.06 0.02 0.00976314345776 7 6 0.11 0.30 -0.00 0.178003026257 8 6 0.09 0.09 0.01 0.028417721136 9 8 -0.04 -0.04 -0.04 0.0111543286374 10 6 0.03 -0.10 0.01 0.0191776032206 11 1 -0.00 0.05 -0.02 0.00042462511497 12 6 -0.02 -0.01 -0.03 0.00244078586444 13 1 -0.13 0.01 -0.01 0.00250382395379 14 6 -0.01 0.09 -0.03 0.0158651081189 15 1 0.02 0.12 -0.03 0.00229883251898 16 1 0.00 -0.08 -0.01 0.000951745947347 17 1 0.01 -0.08 -0.03 0.00108352615544 18 1 -0.04 0.03 0.05 0.00073211226719 19 1 0.28 0.06 0.06 0.0125337620143 20 1 -0.05 -0.17 -0.01 0.0046123072833 21 1 0.07 0.04 -0.00 0.000951745947347 22 1 -0.02 -0.02 0.05 0.000483194096345 23 1 0.15 -0.07 -0.00 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0.0370534326213 36 9 -0.14 -0.01 0.06 0.03658241441 37 9 -0.08 -0.01 -0.01 0.0103624006483 Reaction 45 1 6 0.06 -0.15 0.07 0.0362691453413 2 6 0.06 0.15 0.07 0.0362691453413 3 6 0.00 0.22 0.35 0.19994828835 4 6 -0.06 0.15 0.07 0.0362691453413 5 6 -0.06 -0.15 0.07 0.0362691453413 6 6 -0.00 -0.22 0.35 0.19994828835 7 1 -0.00 -0.05 -0.31 0.00968854540077 8 1 0.01 -0.04 -0.05 0.000412696660074 9 1 -0.01 -0.04 -0.05 0.000412696660074 10 1 -0.01 0.04 -0.05 0.000412696660074 11 6 -0.02 0.00 -0.01 0.000584986215183 12 1 -0.01 0.00 -0.01 1.96522219083e-05 13 6 0.02 -0.00 -0.01 0.000584986215183 14 1 0.01 -0.00 -0.01 1.96522219083e-05 15 1 0.00 0.05 -0.31 0.00968854540077 16 7 -0.00 -0.08 -0.39 0.21639484381 17 7 0.00 0.08 -0.39 0.21639484381 18 1 0.01 0.04 -0.05 0.000412696660074 Reaction 46 1 6 0.01 0.05 0.03 0.00435830688334 2 6 0.04 0.09 0.08 0.0200482116634 3 6 0.06 0.02 0.01 0.0051054452062 4 6 0.01 -0.04 -0.04 0.00410926077572 5 6 -0.01 -0.05 -0.05 0.0063506757443 6 6 -0.03 -0.01 -0.02 0.00174332275334 7 16 0.17 0.24 0.26 0.511260111754 8 6 -0.22 -0.16 -0.26 0.176324644195 9 17 -0.07 -0.04 -0.02 0.0250379609438 10 6 -0.00 -0.01 -0.03 0.0012452305381 11 6 0.01 -0.04 -0.01 0.00224141496858 12 8 -0.14 -0.07 -0.13 0.0687148588322 13 6 0.16 0.05 0.10 0.0474432835015 14 17 -0.04 -0.08 -0.08 0.0522531358826 15 1 -0.06 -0.11 0.21 0.00625398712117 16 1 0.37 0.16 0.33 0.0283834800115 17 1 0.23 0.14 -0.18 0.0109706228932 18 1 0.12 0.06 0.09 0.00272958300774 19 1 0.11 0.05 0.04 0.00169422393584 20 1 0.02 -0.06 -0.07 0.000930777347465 21 6 -0.03 -0.09 -0.06 0.01568990478 22 1 -0.06 -0.02 -0.02 0.000460159587511 23 1 0.02 0.09 0.09 0.00173605662561 24 1 -0.01 -0.09 -0.08 0.00152689317674 25 1 -0.05 -0.09 -0.04 0.0012758970381 26 1 -0.03 -0.12 -0.07 0.00211255083357 Reaction 47 1 6 0.01 -0.03 -0.01 0.0012936569114 2 6 0.04 -0.04 -0.05 0.00670349490455 3 6 0.15 -0.21 0.31 0.191343617714 4 6 -0.23 0.30 -0.27 0.253791964983 5 6 0.10 -0.33 0.38 0.30965442252 6 6 0.05 -0.01 -0.03 0.00411618108174 7 6 0.01 -0.01 -0.05 0.00317533969163 8 6 -0.14 0.34 -0.21 0.210866076559 9 6 -0.01 0.00 -0.04 0.00199928795399 10 9 -0.00 -0.01 -0.01 0.000372385022206 11 9 -0.00 -0.01 -0.01 0.000372385022206 12 1 0.02 -0.00 0.08 0.000671647459556 13 9 0.01 -0.00 -0.00 0.000186192511103 14 9 0.01 0.01 -0.01 0.000558577533309 15 1 -0.13 0.13 -0.07 0.00382246421835 16 1 0.21 -0.03 -0.17 0.00729922753841 17 1 -0.03 -0.09 0.02 0.00092845384115 18 1 -0.03 -0.03 0.07 0.000661770291033 19 1 0.09 -0.01 0.04 0.000967962515242 20 1 -0.06 0.03 -0.01 0.000454349752052 21 1 0.05 0.06 -0.04 0.000760541976262 Reaction 48 1 6 -0.25 -0.33 0.08 0.209359406498 2 6 0.06 -0.04 0.03 0.0071827467921 3 6 0.02 0.00 0.02 0.000941999579292 4 6 0.01 -0.02 0.01 0.000706499684469 5 6 0.03 -0.05 0.01 0.0041212481594 6 6 0.18 0.44 0.01 0.266232631098 7 6 0.03 -0.01 -0.02 0.00164849926376 8 6 -0.29 -0.36 -0.07 0.257401385042 9 1 0.01 -0.01 0.02 5.93359647499e-05 10 1 -0.01 0.00 0.03 9.88932745832e-05 11 6 0.16 0.41 -0.07 0.233851395559 12 1 -0.10 -0.03 -0.01 0.00108782602041 13 1 0.02 0.00 -0.01 4.94466372916e-05 14 1 0.01 -0.00 -0.01 1.97786549166e-05 15 1 -0.24 -0.07 -0.02 0.00622038697128 16 1 0.22 -0.19 -0.03 0.0084454856494 17 1 -0.04 -0.06 0.00 0.000514245027832 18 17 -0.00 -0.01 0.00 0.000343131687379 19 17 0.01 -0.01 -0.00 0.000686263374757 20 17 0.00 0.01 0.00 0.000343131687379 21 17 0.01 -0.01 0.00 0.000686263374757 ---------------------------------------------------------------------------------------------------------- vi) Reactive Mode Composition Factor analyses of TS1, TS_2A and TS2B for the trifurcating reaction 63, calculated at the ---------------------------------------------------------------------------------------------------------- a) B3LYP+D3/def2-TZVP level of theory employing the CPCM solvation model. TS1 for reaction 63 1 6 0.05 0.08 0.02 0.0127071045401 2 6 0.21 0.52 0.01 0.42985538584 3 6 -0.01 0.03 -0.01 0.00150299085958 4 6 0.03 0.06 -0.01 0.0062852345037 5 6 0.04 0.02 0.00 0.00273271065378 6 6 -0.06 0.01 -0.05 0.00847140302673 7 6 0.01 0.07 0.02 0.00737831876522 8 1 -0.17 -0.13 0.01 0.00526723112581 9 1 -0.21 -0.18 -0.02 0.00882462033933 10 1 0.03 0.08 -0.02 0.00088360957884 11 1 0.03 0.01 0.00 0.000114754490758 12 6 0.02 -0.06 -0.04 0.0076515898306 13 1 -0.08 -0.17 -0.01 0.00406230897285 14 6 -0.18 -0.52 0.06 0.41865127216 15 1 0.04 0.09 0.05 0.00140000478725 16 6 -0.02 -0.12 0.03 0.0214517786322 17 6 -0.11 -0.08 0.07 0.0319727146493 18 1 -0.01 0.05 0.12 0.00195082634289 19 6 0.00 0.04 -0.07 0.0088813096248 20 1 0.05 0.05 -0.05 0.000860658680689 21 1 -0.11 -0.10 0.07 0.00309837125048 22 1 0.10 0.19 -0.07 0.00585247902868 23 6 0.00 -0.05 0.02 0.00396243044799 24 6 0.01 0.03 0.00 0.00136635532689 25 6 0.00 -0.02 0.01 0.000683177663446 26 1 0.00 -0.03 0.01 0.000114754490758 27 1 -0.03 0.01 0.01 0.000126229939834 28 1 0.03 0.00 -0.01 0.000114754490758 29 1 0.02 0.01 0.01 6.88526944551e-05 30 1 0.04 0.05 0.01 0.000481968861186 31 1 -0.01 0.05 -0.01 0.000309837125048 32 6 0.02 0.01 -0.02 0.0012297197942 33 6 0.01 0.00 -0.01 0.000273271065378 34 7 -0.01 -0.00 -0.00 0.000159443077395 35 6 -0.00 -0.02 -0.02 0.00109308426151 36 7 0.00 -0.00 -0.01 0.000159443077395 TS_2A 1 6 -0.01 0.00 -0.01 0.00035914 2 6 -0.01 0.02 -0.01 0.00107741 3 6 0.00 -0.05 -0.01 0.00466877 4 6 -0.01 -0.01 -0.01 0.00053870 5 6 -0.01 0.07 0.02 0.00969668 6 6 0.04 0.11 0.02 0.02531911 7 6 0.16 0.46 0.09 0.44048064 8 1 -0.12 -0.16 0.00 0.00598560 9 1 0.02 0.00 0.08 0.00101755 10 1 0.11 0.36 0.08 0.02216170 11 1 -0.02 -0.05 -0.03 0.00056863 12 6 0.09 0.07 -0.04 0.02621695 13 1 -0.02 -0.10 -0.04 0.00179568 14 6 -0.04 -0.04 0.01 0.00592575 15 1 -0.02 0.00 -0.01 0.00007482 16 6 -0.04 -0.05 0.01 0.00754186 17 6 -0.02 0.02 0.00 0.00143655 18 1 0.00 -0.02 0.04 0.00029928 19 6 0.04 0.08 -0.03 0.01598156 20 1 0.13 0.12 -0.05 0.00505784 21 1 -0.03 0.01 0.00 0.00014964 22 1 0.09 0.14 -0.03 0.00427971 23 6 -0.12 -0.41 -0.06 0.33417631 24 6 0.02 -0.04 -0.01 0.00377093 25 6 0.00 -0.01 0.00 0.00017957 26 1 0.00 -0.01 0.02 0.00104748 27 1 0.01 -0.03 0.00 0.00179568 28 1 0.00 0.00 0.00 0.00000000 29 1 -0.06 -0.14 -0.02 0.04237808 30 1 0.08 -0.03 0.06 0.00163108 31 1 0.00 -0.17 0.01 0.00433956 32 6 -0.23 -0.01 -0.11 0.00974157 33 6 -0.02 -0.05 0.02 0.00592575 34 7 -0.19 0.04 0.18 0.01048977 35 6 0.04 -0.04 -0.02 0.00053870 36 7 0.12 0.08 -0.04 0.00335194 TS_2B 1 6 -0.07 -0.03 0.02 0.00825630 2 6 -0.08 -0.02 0.03 0.01025379 3 6 0.06 -0.08 0.03 0.01451511 4 6 -0.09 -0.02 0.00 0.01131912 5 6 0.04 -0.09 -0.03 0.01411561 6 6 -0.03 -0.04 -0.03 0.00452765 7 6 0.02 -0.04 -0.05 0.00599248 8 1 -0.12 -0.02 0.00 0.00164238 9 1 -0.03 -0.05 -0.06 0.00077680 10 1 0.01 0.01 -0.05 0.00029962 11 1 0.06 -0.05 -0.02 0.00072132 12 6 0.03 0.09 0.05 0.01531411 13 1 0.06 -0.02 0.06 0.00084339 14 6 0.09 -0.09 -0.06 0.02636689 15 1 -0.07 -0.11 0.00 0.00188652 16 6 0.03 0.01 0.03 0.00253016 17 6 0.29 -0.28 -0.28 0.32079722 18 1 0.21 0.14 -0.03 0.00716878 19 6 0.05 -0.02 -0.14 0.02996238 20 1 -0.07 0.23 0.19 0.01042025 21 1 -0.01 0.10 -0.04 0.00129837 22 1 0.02 0.00 -0.15 0.00254125 23 6 0.05 0.02 0.04 0.00599248 24 6 -0.26 0.42 0.23 0.39537026 25 6 -0.06 0.07 0.04 0.01344978 26 1 0.01 -0.05 -0.07 0.01165204 27 1 -0.12 0.17 0.10 0.07097755 28 1 -0.02 -0.04 0.03 0.00450545 29 1 0.03 0.00 0.02 0.00173116 30 1 0.07 -0.03 0.02 0.00068803 31 1 -0.01 -0.02 -0.01 0.00006658 32 6 0.02 0.03 0.05 0.00042169 33 6 0.03 0.01 0.03 0.00253016 34 7 -0.01 -0.02 0.02 0.00009987 35 6 0.07 -0.01 0.01 0.00056596 36 7 0.02 0.04 0.04 0.00039950 b) wB97X-D/6-31G(d) level of theory employing the CPCM solvation model. TS1 for reaction 63 1 6 -0.04 -0.07 -0.03 0.00914704105641 2 6 -0.20 -0.55 -0.11 0.43831631873 3 6 0.01 -0.08 -0.00 0.00803456309009 4 6 -0.05 -0.04 -0.00 0.00506795517991 5 6 -0.06 -0.01 -0.00 0.00457352052821 6 6 0.06 -0.03 0.06 0.0100123016969 7 6 -0.00 -0.06 -0.05 0.0075401284384 8 1 0.14 0.14 0.03 0.00416293200174 9 1 0.18 0.17 0.06 0.00673751338934 10 1 -0.02 -0.05 -0.01 0.000311441296888 11 1 -0.02 0.01 -0.01 6.22882593776e-05 12 6 -0.00 0.11 0.05 0.018046864787 13 1 0.08 0.16 0.04 0.00348814252515 14 6 0.16 0.56 0.06 0.423730496505 15 1 -0.01 -0.04 -0.04 0.000342585426577 16 6 0.01 0.10 -0.00 0.0124844749554 17 6 0.10 0.09 -0.06 0.0268230798546 18 1 -0.01 -0.05 -0.10 0.00130805344693 19 6 0.02 -0.05 0.07 0.00964147570811 20 1 -0.03 -0.00 0.04 0.000259534414073 21 1 0.08 0.07 -0.05 0.00143262996568 22 1 -0.07 -0.16 0.03 0.00325975224076 23 6 -0.01 0.04 -0.01 0.00222495593264 24 6 -0.01 -0.02 -0.01 0.000741651977547 25 6 -0.00 0.01 -0.00 0.000123608662925 26 1 -0.01 0.03 -0.00 0.000103813765629 27 1 0.02 -0.01 -0.01 6.22882593776e-05 28 1 -0.02 -0.01 0.01 6.22882593776e-05 29 1 -0.01 -0.00 -0.01 2.07627531259e-05 30 1 -0.02 -0.03 -0.02 0.00017648340157 31 1 0.00 -0.04 -0.01 0.00017648340157 32 6 -0.01 -0.02 0.01 0.000741651977547 33 6 -0.00 -0.00 0.01 0.000123608662925 34 7 0.01 -0.00 0.00 0.000144241729962 35 6 0.01 0.01 0.01 0.000370825988774 36 7 -0.00 -0.00 0.01 0.000144241729962 TS_2A 1 6 -0.01 -0.01 0.02 0.00132589 2 6 -0.01 0.01 -0.01 0.00066295 3 6 -0.02 -0.09 0.11 0.04552235 4 6 -0.03 0.00 0.02 0.00287277 5 6 0.00 0.04 -0.02 0.00441965 6 6 0.04 0.09 -0.06 0.02939064 7 6 0.14 0.29 -0.25 0.36727253 8 1 -0.13 -0.10 0.09 0.00644532 9 1 0.04 0.02 -0.06 0.00103125 10 1 0.17 0.32 -0.29 0.03966632 11 1 0.01 0.01 0.03 0.00020257 12 6 0.10 0.14 -0.09 0.08331031 13 1 -0.04 -0.11 0.15 0.00666630 14 6 -0.02 -0.04 0.01 0.00464063 15 1 -0.02 0.00 -0.01 0.00009208 16 6 -0.03 -0.04 -0.01 0.00574554 17 6 -0.02 0.02 0.00 0.00176786 18 1 0.01 -0.04 0.00 0.00031306 19 6 0.04 0.12 -0.05 0.04088172 20 1 0.14 0.21 -0.15 0.01587389 21 1 -0.03 -0.01 0.04 0.00047879 22 1 0.09 0.18 -0.10 0.00929967 23 6 -0.08 -0.25 0.19 0.23203138 24 6 0.00 -0.03 0.03 0.00397768 25 6 0.00 -0.02 0.00 0.00088393 26 7 0.00 -0.01 -0.01 0.00051563 27 6 0.00 -0.03 0.02 0.00287277 28 7 -0.01 -0.01 0.01 0.00077344 29 6 -0.04 -0.11 0.06 0.03822993 30 1 0.08 -0.04 -0.04 0.00176786 31 1 0.00 -0.15 0.08 0.00532199 32 1 -0.20 0.01 0.05 0.00784487 33 6 -0.03 -0.09 0.04 0.02342412 34 1 -0.19 -0.07 -0.10 0.00939175 35 1 0.01 -0.10 0.07 0.00276228 36 1 0.11 0.02 -0.01 0.00232031 TS_2B 1 6 -0.06 -0.07 0.02 0.01459495 2 6 -0.07 -0.03 0.00 0.00951132 3 6 0.07 -0.20 0.07 0.08166612 4 6 -0.09 -0.02 0.01 0.01410298 5 6 0.03 -0.10 0.08 0.02836996 6 6 -0.04 -0.04 0.04 0.00787143 7 6 0.00 -0.04 0.07 0.01065923 8 1 -0.12 -0.02 0.01 0.00203619 9 1 -0.05 -0.03 0.07 0.00113425 10 1 -0.02 0.02 0.04 0.00032798 11 1 0.06 -0.07 0.07 0.00183120 12 6 -0.03 0.15 -0.10 0.05477206 13 1 0.11 -0.23 0.06 0.00937466 14 6 0.10 -0.03 0.10 0.03427353 15 1 -0.07 -0.09 0.03 0.00189953 16 6 0.04 0.03 -0.02 0.00475566 17 6 0.23 -0.11 0.31 0.26418498 18 1 0.21 0.15 0.00 0.00910134 19 6 0.02 0.08 0.09 0.02443424 20 1 -0.13 0.24 -0.25 0.01872199 21 1 0.11 0.04 0.14 0.00455067 22 1 -0.02 0.13 0.08 0.00323877 23 6 0.04 0.03 -0.06 0.01000328 24 6 -0.16 0.23 -0.27 0.24827812 25 6 -0.04 0.02 -0.05 0.00737947 26 7 0.02 -0.06 0.04 0.01071390 27 6 -0.10 0.13 -0.17 0.09150541 28 7 -0.04 0.01 -0.07 0.01262709 29 6 0.05 -0.01 -0.03 0.00573959 30 1 0.12 -0.05 -0.01 0.00232317 31 1 -0.01 -0.03 0.01 0.00015032 32 1 0.06 0.04 -0.07 0.00138023 33 6 0.01 0.01 -0.06 0.00623155 34 1 0.06 -0.02 -0.03 0.00066962 35 1 -0.01 0.04 -0.07 0.00090194 36 1 -0.04 -0.03 -0.05 0.00068328 c) mPW1k/6-31G(d) level of theory employing the CPCM solvation model. TS1 for reaction 63 1 6 -0.04 -0.07 -0.03 0.0090163316208 2 6 -0.21 -0.55 -0.10 0.434489710267 3 6 -0.00 -0.08 -0.01 0.007919750748 4 6 -0.05 -0.05 -0.00 0.00609211596 5 6 -0.06 -0.02 -0.00 0.004873692768 6 6 0.06 -0.03 0.06 0.0098692278552 7 6 -0.00 -0.06 -0.05 0.0074323814712 8 1 0.14 0.13 0.02 0.0037759875952 9 1 0.19 0.16 0.06 0.00668216774977 10 1 -0.02 -0.05 -0.00 0.000296757832685 11 1 -0.02 0.01 -0.01 6.13981722796e-05 12 6 0.00 0.12 0.05 0.0205913519448 13 1 0.08 0.15 0.03 0.00304944255656 14 6 0.18 0.56 0.05 0.424620482412 15 1 -0.01 -0.05 -0.05 0.000521884464377 16 6 0.01 0.11 -0.00 0.0148647629424 17 6 0.10 0.09 -0.06 0.0264397832664 18 1 -0.00 -0.03 -0.10 0.00111540012975 19 6 0.02 -0.04 0.07 0.0084071200248 20 1 -0.02 0.01 0.04 0.000214893602979 21 1 0.08 0.07 -0.04 0.00132006070401 22 1 -0.07 -0.16 0.03 0.00321317101597 23 6 -0.00 0.04 -0.01 0.0020713194264 24 6 -0.01 -0.02 -0.01 0.0007310539152 25 6 -0.00 0.01 -0.00 0.0001218423192 26 1 -0.00 0.04 -0.00 0.000163728459412 27 1 0.02 -0.01 -0.01 6.13981722796e-05 28 1 -0.02 -0.01 0.01 6.13981722796e-05 29 1 -0.01 -0.01 -0.01 3.06990861398e-05 30 1 -0.02 -0.03 -0.02 0.000173961488126 31 1 0.00 -0.03 -0.00 9.20972584195e-05 32 6 -0.02 -0.01 0.01 0.0007310539152 33 6 -0.01 -0.01 0.01 0.0003655269576 34 7 0.01 -0.00 0.00 0.000142180543727 35 6 0.00 0.01 0.01 0.0002436846384 36 7 -0.00 -0.00 0.01 0.000142180543727 TS_2A 1 6 -0.01 -0.02 -0.02 0.00203789 2 6 -0.01 0.01 0.01 0.00067930 3 6 -0.02 -0.09 -0.10 0.04188995 4 6 -0.03 0.00 -0.02 0.00294362 5 6 0.01 0.05 0.02 0.00679297 6 6 0.05 0.09 0.06 0.03215337 7 6 0.15 0.29 0.22 0.35096988 8 1 -0.13 -0.10 -0.07 0.00600045 9 1 0.05 0.04 0.07 0.00169824 10 1 0.18 0.34 0.28 0.04272021 11 1 0.02 0.02 -0.02 0.00022643 12 6 0.10 0.15 0.09 0.09193147 13 1 -0.03 -0.12 -0.15 0.00713261 14 6 -0.02 -0.03 -0.01 0.00317005 15 1 -0.02 0.00 0.01 0.00009435 16 6 -0.03 -0.03 0.01 0.00430221 17 6 -0.02 0.02 0.00 0.00181146 18 1 0.01 -0.04 0.00 0.00032078 19 6 0.04 0.13 0.05 0.04755076 20 1 0.13 0.21 0.13 0.01469922 21 1 -0.03 -0.01 -0.04 0.00049060 22 1 0.09 0.19 0.09 0.00986867 23 6 -0.08 -0.24 -0.17 0.21035550 24 6 0.00 -0.03 -0.02 0.00294362 25 6 0.00 -0.02 0.00 0.00090573 26 7 0.00 -0.01 0.02 0.00132085 27 6 -0.01 -0.03 -0.02 0.00317005 28 7 -0.01 -0.02 -0.01 0.00158503 29 6 -0.05 -0.12 -0.07 0.04936222 30 1 0.07 -0.05 0.03 0.00156616 31 1 -0.02 -0.17 -0.09 0.00705714 32 1 -0.21 -0.02 -0.04 0.00869877 33 6 -0.03 -0.10 -0.04 0.02830402 34 1 -0.19 -0.07 0.08 0.00894407 35 1 0.00 -0.13 -0.08 0.00439656 36 1 0.10 0.00 0.01 0.00190580 TS_2B 1 6 0.05 0.08 0.02 0.01669134 2 6 0.07 0.03 0.01 0.01058913 3 6 -0.08 0.22 0.07 0.10714766 4 6 0.09 0.02 0.01 0.01543501 5 6 -0.04 0.13 0.08 0.04468973 6 6 0.05 0.04 0.04 0.01023018 7 6 0.00 0.06 0.07 0.01525553 8 1 0.13 0.00 0.00 0.00252763 9 1 0.06 0.03 0.05 0.00104695 10 1 0.02 0.01 0.05 0.00044869 11 1 -0.07 0.12 0.09 0.00409805 12 6 0.03 -0.17 -0.10 0.07143178 13 1 -0.12 0.27 0.07 0.01378980 14 6 -0.10 0.02 0.09 0.03320321 15 1 0.07 0.08 0.03 0.00182468 16 6 -0.03 -0.05 -0.02 0.00682012 17 6 -0.21 0.10 0.26 0.21842330 18 1 -0.20 -0.14 0.01 0.00892897 19 6 -0.02 -0.08 0.09 0.02674205 20 1 0.13 -0.27 -0.23 0.02134279 21 1 -0.13 -0.02 0.15 0.00595265 22 1 0.01 -0.12 0.08 0.00312589 23 6 -0.04 -0.04 -0.06 0.01220442 24 6 0.14 -0.21 -0.20 0.18611747 25 6 0.04 -0.01 -0.05 0.00753803 26 7 -0.01 0.06 0.03 0.00963192 27 6 0.10 -0.13 -0.15 0.08866155 28 7 0.06 -0.04 -0.09 0.02784882 29 6 -0.06 0.01 -0.03 0.00825593 30 1 -0.15 0.08 0.00 0.00432240 31 1 0.03 0.04 0.02 0.00043374 32 1 -0.07 -0.06 -0.09 0.00248276 33 6 -0.01 -0.02 -0.07 0.00969175 34 1 0.03 0.02 -0.07 0.00092730 35 1 -0.05 0.00 -0.05 0.00074782 36 1 0.02 -0.05 -0.08 0.00139095 ------------------------------------------------------------------------------------------------ vii) Reactive Mode Composition Factor analyses of TS1 for reactions 49-62, calculated at the B3LYP+D3/def2-TZVP and ωB97X-D+D3/def2-TZVP level of theory as mentiond in Table S9 and S10. ------------------------------------------------------------------------------------------------ TS1 for reaction 49 1 1 -0.13 0.02 0.07 0.00240764326652 2 6 0.06 0.02 0.04 0.00723137953742 3 6 0.11 0.02 0.05 0.0193697666181 4 6 0.02 0.03 -0.06 0.00632745709524 5 6 0.13 -0.08 0.05 0.0333159985831 6 6 0.45 -0.00 0.35 0.419678276725 7 1 0.16 0.03 -0.18 0.00638784632423 8 6 -0.13 -0.08 -0.05 0.0333159985831 9 1 0.09 -0.00 0.01 0.000889309675021 10 1 -0.12 0.05 -0.12 0.00339456010099 11 1 -0.02 0.02 -0.03 0.000184369078968 12 6 -0.45 -0.00 -0.35 0.419678276725 13 1 -0.01 -0.07 0.05 0.000813392995446 14 1 0.01 -0.07 -0.05 0.000813392995446 15 1 0.02 0.02 0.03 0.000184369078968 16 6 -0.02 0.03 0.06 0.00632745709524 17 6 -0.11 0.02 -0.05 0.0193697666181 18 1 0.12 0.05 0.12 0.00339456010099 19 1 -0.09 -0.00 -0.01 0.000889309675021 20 6 -0.06 0.02 -0.04 0.00723137953742 21 1 0.13 0.02 -0.07 0.00240764326652 22 1 -0.16 0.03 0.18 0.00638784632423 TS1 for reaction 50 1 6 -0.08 0.01 -0.01 0.00798850220687 2 6 0.07 0.02 -0.07 0.012345867047 3 6 0.03 0.09 -0.02 0.0113775637492 4 6 0.30 0.46 -0.28 0.459944066456 5 6 -0.26 -0.44 0.29 0.417943910914 6 1 0.17 0.14 -0.09 0.00575365597651 7 1 -0.11 -0.09 0.10 0.0030699719168 8 6 0.01 -0.18 0.10 0.0514411126958 9 1 0.07 0.13 0.01 0.00222623791317 10 1 0.01 -0.01 -0.06 0.000386287857081 11 6 -0.03 0.06 -0.01 0.00556774396237 12 1 -0.00 -0.07 0.09 0.00132151109001 13 6 0.00 0.06 0.00 0.00435736484011 14 6 -0.05 -0.04 -0.02 0.00544670605014 15 1 -0.01 -0.00 0.00 1.01654699232e-05 16 6 0.01 -0.04 -0.01 0.00217868242006 17 1 -0.02 0.08 -0.02 0.000731913834468 18 1 0.01 -0.04 0.06 0.000538769905928 19 1 -0.00 0.06 -0.01 0.000376122387157 20 1 -0.03 -0.05 -0.01 0.000355791447311 21 1 0.02 0.03 -0.04 0.000294798627772 22 1 -0.01 0.01 -0.02 6.0992819539e-05 23 1 -0.08 -0.14 0.13 0.00436098659704 24 1 -0.03 -0.06 0.12 0.00192127381548 TS1 for reaction 51 1 6 0.06 0.03 0.02 0.00623734872882 2 6 -0.01 0.10 -0.02 0.013365747276 3 6 -0.01 0.17 -0.08 0.045061662245 4 6 0.27 0.43 -0.24 0.401481589606 5 6 -0.32 -0.45 0.23 0.455453750035 6 1 -0.11 -0.18 0.03 0.0048536207056 7 1 0.04 0.06 0.02 0.000598684492321 8 6 -0.07 -0.02 0.07 0.0129838687824 9 1 -0.18 -0.15 0.07 0.00639309511443 10 1 0.11 0.11 -0.12 0.00412664667921 11 6 -0.03 -0.07 0.01 0.00751027704083 12 6 0.04 -0.06 0.00 0.00661922722242 13 6 -0.01 -0.11 0.02 0.0160388967313 14 6 0.01 0.01 0.00 0.000254585662401 15 1 -0.02 0.02 0.02 0.000128289534069 16 6 0.01 -0.02 0.00 0.000636464156002 17 1 -0.02 0.01 -0.04 0.00022450668462 18 6 0.08 -0.01 0.01 0.00840132685923 19 6 -0.00 -0.01 -0.00 0.0001272928312 20 1 0.00 -0.00 0.00 0.0 21 1 0.04 -0.00 0.01 0.000181743506597 22 6 -0.01 -0.00 0.00 0.0001272928312 23 1 0.00 -0.01 -0.01 2.13815890115e-05 24 1 -0.01 -0.01 -0.00 2.13815890115e-05 25 1 -0.00 -0.01 -0.00 1.06907945057e-05 26 1 0.05 -0.01 -0.01 0.000288651451655 27 1 -0.01 -0.00 0.00 1.06907945057e-05 28 1 -0.01 -0.00 0.01 2.13815890115e-05 29 1 0.05 0.03 0.01 0.000374177807701 30 1 -0.00 0.07 -0.04 0.000694901642872 31 1 -0.00 0.05 -0.06 0.000652138464849 32 1 0.03 -0.06 0.00 0.000481085752758 33 1 0.03 0.04 -0.10 0.00133634931322 34 1 0.10 0.15 -0.13 0.00528125248583 TS1 for reaction 52 1 C 0.17 0.08 0.03 0.047513 2 C 0.56 0.22 0.00 0.475128 3 H 0.26 -0.02 0.11 0.008761 4 H -0.04 -0.03 0.05 0.000547 5 C 0.25 0.01 -0.05 0.085444 6 C -0.39 -0.12 0.16 0.252133 7 H 0.29 -0.19 -0.29 0.022345 8 H 0.09 0.08 0.09 0.002472 9 Cl -0.11 -0.04 -0.04 0.058571 10 Cl -0.11 -0.01 -0.01 0.047086 TS1 for reaction 53 1 6 0.34 0.44 -0.00 0.385681585844 2 6 -0.05 0.02 0.00 0.00361732405869 3 6 -0.08 -0.14 0.04 0.0344269462138 4 6 0.11 0.14 0.05 0.0426594768301 5 6 -0.01 0.03 -0.00 0.00124735312369 6 6 -0.23 -0.53 0.00 0.416366472687 7 6 -0.11 -0.01 0.00 0.015217708109 8 6 0.11 0.14 -0.05 0.0426594768301 9 1 0.03 -0.02 0.01 0.000146663988175 10 1 0.04 -0.00 0.01 0.000178091985642 11 6 -0.08 -0.14 -0.04 0.0344269462138 12 1 0.05 0.05 -0.06 0.000900935927363 13 1 -0.02 0.02 0.01 9.42839923985e-05 14 1 -0.02 0.02 -0.00 8.38079932431e-05 15 1 0.18 0.11 -0.00 0.00466181962415 16 1 -0.35 0.18 0.00 0.0162273226917 17 1 0.05 0.05 0.06 0.000900935927363 18 1 0.03 -0.02 -0.01 0.000146663988175 19 1 -0.02 0.02 -0.01 9.42839923985e-05 20 1 0.04 -0.00 -0.01 0.000178091985642 21 1 -0.02 0.02 0.00 8.38079932431e-05 TS1 for reaction 54 1 C 0.02 0.02 -0.02 0.001704 2 C -0.04 0.02 0.01 0.002982 3 C -0.02 0.02 0.00 0.001136 4 C 0.01 0.02 -0.01 0.000852 5 C 0.01 0.02 -0.02 0.001278 6 C -0.09 -0.04 0.09 0.025278 7 N -0.44 -0.01 0.22 0.401112 8 N 0.46 -0.09 -0.24 0.459432 9 C 0.13 -0.12 -0.02 0.045018 10 C 0.01 0.03 -0.01 0.001562 11 H -0.18 -0.05 -0.09 0.005089 12 H -0.08 -0.00 0.05 0.001053 13 H 0.03 0.03 -0.04 0.000402 14 H 0.03 0.03 -0.03 0.000320 15 H -0.09 0.00 0.05 0.001254 16 H 0.03 -0.01 -0.01 0.000130 17 H 0.21 0.15 0.19 0.012154 18 C 0.00 0.02 -0.01 0.000710 19 N -0.01 0.01 -0.01 0.000497 20 C -0.03 0.01 0.03 0.002698 21 H -0.08 0.05 -0.02 0.001101 22 H -0.07 -0.01 0.03 0.000698 23 C 0.04 0.01 -0.00 0.002414 24 H -0.08 0.00 -0.08 0.001515 25 H 0.05 0.07 0.09 0.001834 26 C 0.01 0.02 0.01 0.000852 27 H 0.01 0.02 0.00 0.000059 28 C -0.00 -0.00 0.00 0.000000 29 C 0.00 0.00 0.00 0.000000 30 C 0.01 0.01 -0.00 0.000284 31 C -0.00 0.01 -0.01 0.000284 32 O 0.00 0.00 -0.00 0.000000 33 O -0.02 0.01 -0.00 0.000947 34 N -0.00 0.02 -0.02 0.001325 35 C -0.00 -0.00 0.00 0.000000 36 H -0.00 -0.00 0.00 0.000000 37 C 0.00 -0.00 0.00 0.000000 38 H 0.00 -0.00 -0.00 0.000000 39 C -0.00 -0.00 0.00 0.000000 40 H -0.00 -0.00 0.00 0.000000 41 C 0.00 -0.00 -0.00 0.000000 42 H 0.00 -0.00 -0.00 0.000000 43 H -0.38 -0.15 0.19 0.024024 TS1 for reaction 55 1 C 0.00 0.01 0.00 0.001046 2 C 0.01 -0.00 0.00 0.001046 3 C 0.01 -0.00 0.01 0.002091 4 C -0.01 -0.02 0.00 0.005228 5 C 0.00 -0.01 0.00 0.001046 6 H -0.01 -0.02 0.01 0.000523 7 H -0.02 0.01 0.01 0.000523 8 H -0.02 0.01 0.01 0.000523 9 H -0.01 0.00 -0.00 0.000087 10 H -0.36 0.01 0.90 0.818768 11 C -0.00 0.00 0.01 0.001046 12 H -0.01 0.00 -0.01 0.000174 13 H 0.03 0.00 0.00 0.000784 14 H -0.01 -0.00 -0.01 0.000174 15 C -0.04 0.01 -0.02 0.021957 16 C 0.07 0.00 -0.04 0.067962 17 C 0.01 0.01 -0.05 0.028230 18 H -0.00 -0.00 0.00 0.000000 19 C -0.00 0.00 -0.00 0.000000 20 H -0.00 0.01 0.01 0.000174 21 H 0.01 -0.03 0.01 0.000958 22 H -0.03 0.00 0.02 0.001133 23 C -0.00 -0.00 0.00 0.000000 24 H 0.00 -0.00 -0.00 0.000000 25 H -0.00 0.00 0.00 0.000000 26 C -0.00 0.00 -0.00 0.000000 27 C -0.00 -0.00 -0.01 0.001046 28 C 0.00 -0.00 -0.00 0.000000 29 H -0.00 -0.00 0.00 0.000000 30 H -0.00 -0.00 0.00 0.000000 31 C -0.00 0.00 0.00 0.000000 32 C -0.00 -0.00 -0.00 0.000000 33 C 0.00 -0.00 -0.00 0.000000 34 H -0.00 -0.00 -0.00 0.000000 35 H 0.00 0.00 0.00 0.000000 36 H 0.00 -0.00 0.00 0.000000 37 H -0.00 -0.00 -0.00 0.000000 38 H -0.00 0.00 -0.00 0.000000 39 C 0.01 0.00 0.00 0.001046 40 H -0.00 -0.00 0.00 0.000000 41 H 0.00 0.01 -0.02 0.000436 42 H -0.00 0.00 0.00 0.000000 43 C 0.00 -0.00 0.00 0.000000 44 H -0.00 0.00 0.00 0.000000 45 H -0.00 -0.00 0.00 0.000000 46 H 0.00 0.00 -0.00 0.000000 47 C 0.00 0.00 0.00 0.000000 48 H 0.00 -0.00 0.00 0.000000 49 H -0.00 0.00 -0.00 0.000000 50 H -0.00 0.00 0.00 0.000000 51 H 0.00 -0.00 -0.01 0.000087 52 H -0.19 -0.06 0.09 0.041649 53 H -0.05 -0.00 0.01 0.002265 TS1 for reaction 56 1 6 0.07 0.06 -0.01 0.0108891692913 2 6 0.15 0.55 -0.19 0.457218491986 3 6 -0.07 -0.01 0.04 0.00835680433982 4 6 0.03 0.04 -0.03 0.00430502041748 5 6 0.00 0.02 -0.03 0.00164603721845 6 6 -0.04 0.03 0.01 0.0032920744369 7 6 -0.10 -0.54 0.20 0.43252793371 8 6 0.06 -0.15 0.06 0.0376056195292 9 6 -0.01 0.07 0.00 0.00633091237865 10 6 -0.00 0.02 0.00 0.000506472990292 11 8 -0.01 -0.00 0.00 0.000168770622857 12 8 -0.00 -0.00 -0.00 0.0 13 6 -0.04 0.02 -0.02 0.00303883794175 14 8 -0.01 0.00 -0.01 0.000337541245715 15 6 0.01 -0.03 0.04 0.0032920744369 16 6 -0.05 -0.00 -0.01 0.0032920744369 17 6 0.02 -0.02 -0.02 0.00151941897088 18 6 -0.00 -0.01 -0.02 0.000633091237865 19 8 -0.01 -0.00 -0.01 0.000337541245715 20 6 0.00 0.00 -0.01 0.000126618247573 21 6 -0.00 0.00 -0.00 0.0 22 6 0.00 0.00 0.00 0.0 23 8 -0.00 -0.00 0.00 0.0 24 6 -0.00 -0.00 0.00 0.0 25 6 0.00 0.00 0.00 0.0 26 6 -0.00 0.00 -0.00 0.0 27 6 -0.00 -0.00 -0.00 0.0 28 6 -0.00 0.00 -0.00 0.0 29 6 -0.00 -0.00 0.00 0.0 30 1 -0.05 -0.12 -0.04 0.00196731572196 31 1 -0.07 -0.00 0.01 0.000531706951881 32 1 -0.08 -0.18 0.02 0.00416858250275 33 1 -0.03 0.01 -0.02 0.000148877946527 34 1 0.24 -0.07 -0.02 0.00668887345467 35 1 -0.01 -0.07 -0.03 0.00062741420322 36 1 -0.05 0.07 0.02 0.000829462844935 37 1 -0.04 -0.05 -0.00 0.000435999700543 38 1 0.04 -0.19 0.07 0.00453014323003 39 1 0.00 0.03 -0.01 0.000106341390376 40 1 -0.04 0.02 -0.04 0.000382829005355 41 1 -0.01 -0.01 -0.01 3.19024171129e-05 42 1 0.14 0.00 0.07 0.00260536406422 43 1 0.08 -0.01 0.05 0.000957072513387 44 1 -0.03 0.04 -0.02 0.000308390032091 45 1 0.01 0.03 -0.02 0.000148877946527 46 1 0.02 0.01 -0.01 6.38048342258e-05 47 1 -0.00 0.00 -0.00 0.0 48 1 0.01 0.01 0.00 2.12682780753e-05 49 1 -0.00 0.00 0.00 0.0 50 1 0.01 0.00 -0.00 1.06341390376e-05 51 1 -0.00 0.00 -0.01 1.06341390376e-05 52 1 -0.00 -0.00 0.00 0.0 53 1 0.00 -0.00 0.00 0.0 54 1 0.00 0.00 -0.00 0.0 55 1 0.00 -0.00 0.00 0.0 56 1 -0.00 0.00 -0.00 0.0 57 1 -0.00 -0.00 -0.00 0.0 58 1 -0.00 -0.00 -0.00 0.0 59 1 -0.00 -0.00 0.00 0.0 60 1 -0.00 0.00 -0.00 0.0 61 1 -0.00 -0.00 0.00 0.0 62 1 0.00 -0.00 -0.00 0.0 63 1 -0.00 -0.00 0.00 0.0 TS1 for reaction 57 1 C -0.05 -0.01 -0.06 0.007632 2 C -0.40 0.04 -0.40 0.395860 3 C -0.13 0.02 -0.09 0.031265 4 C -0.01 0.02 -0.10 0.012925 5 C 0.02 0.01 -0.06 0.005047 6 C -0.04 0.06 0.06 0.010832 7 C -0.04 -0.06 -0.01 0.006524 8 H 0.03 -0.01 0.07 0.000605 9 H 0.05 0.01 0.21 0.004790 10 H -0.02 -0.02 0.00 0.000082 11 H 0.02 -0.00 -0.02 0.000082 12 H 0.06 -0.02 0.12 0.001887 13 H 0.01 -0.06 0.02 0.000421 14 O -0.01 0.02 -0.00 0.000821 15 C 0.08 -0.00 0.04 0.009847 16 H 0.06 -0.06 -0.15 0.003046 17 H -0.10 0.09 0.16 0.004483 18 C 0.17 -0.01 0.14 0.059822 19 H 0.05 0.02 0.04 0.000462 20 C -0.03 0.07 0.03 0.008247 21 H -0.11 0.08 -0.09 0.002729 22 C 0.44 -0.08 0.37 0.414693 23 H -0.05 -0.08 -0.07 0.001416 24 C 0.01 -0.09 0.07 0.016125 25 H -0.03 -0.05 0.01 0.000359 TS1 for reaction 58 1 C 0.06 0.04 -0.00 0.007652 2 C 0.41 0.36 0.05 0.441730 3 C 0.01 -0.02 -0.01 0.000883 4 C 0.04 0.06 0.00 0.007652 5 C 0.02 0.02 0.01 0.001324 6 C 0.02 -0.04 0.05 0.006622 7 C 0.13 0.05 0.02 0.029135 8 H -0.10 -0.25 -0.13 0.010962 9 H -0.16 -0.21 -0.09 0.009540 10 H 0.13 0.06 0.04 0.002710 11 H 0.02 0.02 0.01 0.000110 12 H -0.13 -0.10 -0.03 0.003409 13 H 0.13 0.12 -0.04 0.004034 14 O -0.03 -0.01 0.03 0.003728 15 C -0.06 -0.06 -0.01 0.010742 16 H -0.16 0.06 0.07 0.004181 17 H 0.11 -0.05 -0.04 0.001986 18 C -0.07 -0.03 0.02 0.009123 19 H -0.04 0.02 0.03 0.000356 20 C -0.05 0.03 0.06 0.010300 21 H 0.05 0.09 0.11 0.002784 22 C -0.35 -0.35 -0.13 0.385374 23 H 0.10 0.13 -0.05 0.003605 24 C -0.13 -0.04 -0.10 0.041936 25 H -0.03 0.01 -0.00 0.000123 TS1 for reaction 59 1 C -0.05 0.06 0.00 0.008958 2 C -0.38 0.35 -0.10 0.406628 3 C -0.04 0.01 -0.00 0.002496 4 C -0.00 0.08 -0.03 0.010720 5 C 0.01 0.03 -0.01 0.001615 6 C -0.01 -0.05 -0.06 0.009105 7 C -0.08 0.04 0.02 0.012335 8 H 0.06 -0.09 0.01 0.001444 9 H 0.12 -0.21 0.03 0.007269 10 H -0.05 0.03 -0.00 0.000416 11 H -0.00 0.03 -0.00 0.000110 12 H 0.06 -0.09 0.01 0.001444 13 H 0.02 -0.00 0.09 0.001040 14 O 0.01 0.00 -0.02 0.000979 15 C 0.02 -0.08 0.04 0.012335 16 C 0.42 -0.32 0.17 0.451858 17 C 0.03 -0.01 -0.01 0.001615 18 C -0.02 -0.04 0.06 0.008224 19 C 0.01 -0.02 0.02 0.001322 20 C -0.02 -0.01 -0.08 0.010133 21 C 0.11 -0.03 0.00 0.019091 22 H -0.17 0.16 -0.08 0.007453 23 H -0.13 0.15 -0.10 0.006045 24 H 0.10 -0.06 -0.00 0.001664 25 H -0.02 0.00 0.01 0.000061 26 H -0.07 0.07 -0.04 0.001395 27 H 0.03 0.03 0.05 0.000526 28 H -0.19 -0.23 0.09 0.011883 29 H -0.02 0.11 -0.05 0.001836 TS1 for reaction 60 1 C 0.04 -0.05 0.05 0.009670 2 C 0.30 -0.37 0.22 0.403335 3 C 0.03 -0.05 0.01 0.005128 4 C 0.07 0.00 0.04 0.009523 5 C 0.03 -0.00 0.02 0.001905 6 C 0.01 -0.01 -0.08 0.009670 7 C 0.01 -0.08 0.04 0.011867 8 H -0.07 0.07 -0.07 0.001795 9 H -0.16 0.14 -0.16 0.008644 10 H 0.03 -0.06 0.03 0.000659 11 H 0.03 -0.03 0.03 0.000330 12 H -0.07 0.02 0.05 0.000952 13 O 0.02 0.01 -0.01 0.001172 14 C -0.08 0.03 -0.04 0.013039 15 C -0.34 0.41 -0.16 0.453148 16 C -0.01 0.04 -0.01 0.002637 17 C -0.07 -0.02 0.00 0.007765 18 C -0.03 0.00 0.00 0.001319 19 C 0.06 -0.02 -0.06 0.011135 20 C -0.01 0.10 -0.02 0.015383 21 H 0.15 -0.16 0.08 0.006654 22 H 0.16 -0.12 0.06 0.005323 23 H -0.04 0.10 -0.05 0.001721 24 H -0.00 -0.02 0.01 0.000061 25 H 0.08 -0.07 0.05 0.001685 26 H -0.02 0.02 0.06 0.000537 27 H -0.22 -0.19 -0.13 0.012380 28 H 0.10 -0.02 0.06 0.001709 29 Cl -0.01 0.01 -0.00 0.000855 TS1 for reaction 61 1 H 0.02 -0.03 0.00 0.000161 2 H -0.01 -0.00 -0.01 0.000025 3 H 0.03 0.02 0.02 0.000211 4 C 0.01 0.01 0.00 0.000298 5 O -0.01 0.01 -0.01 0.000595 6 H 0.08 -0.04 0.05 0.001302 7 H -0.26 -0.10 -0.14 0.012049 8 H -0.01 0.03 0.06 0.000570 9 H 0.06 -0.10 0.05 0.001996 10 H -0.00 -0.03 0.02 0.000161 11 H -0.01 0.10 -0.05 0.001562 12 H 0.12 -0.16 0.05 0.005268 13 H 0.14 -0.22 0.08 0.009223 14 C 0.00 0.11 -0.03 0.019338 15 C 0.05 -0.03 -0.06 0.010413 16 C -0.02 0.01 0.00 0.000744 17 C -0.07 0.01 0.01 0.007587 18 C 0.01 0.03 -0.01 0.001636 19 C -0.20 0.49 -0.13 0.441805 20 C -0.07 0.05 -0.04 0.013388 21 O 0.02 0.01 -0.02 0.001785 22 H -0.07 0.05 0.04 0.001116 23 H 0.02 -0.03 0.03 0.000273 24 H 0.02 -0.07 0.03 0.000769 25 H -0.12 0.17 -0.16 0.008541 26 H -0.03 0.07 -0.06 0.001165 27 C -0.01 -0.07 0.05 0.011157 28 C -0.00 -0.01 -0.08 0.009669 29 C 0.02 -0.01 0.02 0.001339 30 C 0.07 -0.03 0.03 0.009967 31 C 0.01 -0.06 0.01 0.005653 32 C 0.18 -0.45 0.20 0.408930 33 C 0.02 -0.06 0.06 0.011305 TS1 for reaction 62 TS1A 1 C 0.46 0.38 0.09 0.487803 2 C 0.10 0.10 0.02 0.027331 3 C 0.01 -0.00 -0.01 0.000268 4 C 0.01 -0.01 0.00 0.000268 5 C -0.00 -0.07 -0.04 0.008708 6 C 0.10 0.09 0.03 0.025455 7 C 0.04 0.05 0.09 0.016345 8 C -0.36 -0.34 0.08 0.337081 9 C 0.02 0.05 -0.02 0.004421 10 H -0.07 -0.09 -0.04 0.001630 11 H -0.06 -0.07 -0.03 0.001049 12 H -0.17 -0.32 -0.12 0.016267 13 H 0.10 -0.12 0.27 0.010863 14 H -0.06 0.07 -0.05 0.001228 15 Cl -0.07 -0.02 -0.04 0.026962 16 Cl -0.06 -0.05 -0.04 0.030089 17 H 0.01 0.11 0.04 0.001541 18 H 0.09 -0.01 -0.10 0.002032 19 H -0.07 0.01 -0.03 0.000659 TS1B 1 C 0.42 0.38 0.27 0.474118 2 C 0.08 0.10 0.06 0.024085 3 C 0.00 -0.03 -0.01 0.001204 4 C 0.03 0.01 0.00 0.001204 5 C 0.06 0.00 0.02 0.004817 6 C 0.12 0.13 0.08 0.045401 7 C 0.04 0.11 -0.03 0.017582 8 C -0.35 -0.21 -0.33 0.331774 9 H 0.10 0.13 0.06 0.003061 10 H -0.08 -0.14 -0.07 0.003101 11 H -0.03 -0.05 -0.03 0.000432 12 C 0.00 -0.09 -0.03 0.010838 13 H -0.07 -0.01 0.06 0.000863 14 H 0.09 0.13 -0.27 0.009825 15 Cl -0.07 -0.05 0.01 0.026343 16 Cl -0.07 -0.08 -0.01 0.040042 17 H 0.05 -0.09 -0.01 0.001074 18 H -0.06 -0.05 -0.06 0.000973 19 H -0.00 -0.17 -0.06 0.003262