15
hoo-4a-1
 O                  0.52259000   -0.21081600    1.18887900
 O                  0.59098200   -0.16972300   -0.28308700
 H                 -0.42202900   -0.03124000    1.32522000
 O                 -0.63180800    2.01741000   -0.74917000
 H                 -0.08549400    2.69951000   -0.35383200
 H                 -0.06875600    1.17542800   -0.62727800
 O                  3.26138300   -0.08471300   -0.10865000
 H                  2.29022000   -0.13281200   -0.30647300
 H                  3.23376400   -0.06890300    0.85032900
 O                 -1.23240800   -1.87691200   -0.78876700
 H                 -0.94229600   -2.67789200   -0.34805700
 H                 -0.43958600   -1.24897600   -0.65794600
 O                 -2.42317700    0.29544500    0.71075000
 H                 -2.01693900    1.00913300    0.19225300
 H                 -2.24938600   -0.48977600    0.16613900
15
hoo-4a-2
 O                 -0.39599500   -0.56003500    1.07198600
 O                 -0.61096300   -0.31425500   -0.36691900
 H                 -0.30216900   -1.52038000    1.05855400
 O                  1.53017300   -1.86363400   -0.91088900
 H                  2.14816800   -1.26304000   -0.48070300
 H                  0.70678400   -1.31979100   -0.88868000
 O                  2.22328100    0.66915900    0.98912700
 H                  1.39139900    0.23053300    1.22772700
 H                  1.88610600    1.31994800    0.35480400
 O                  0.45736300    1.98267700   -0.85653300
 H                 -0.23548000    2.60908900   -0.63866300
 H                  0.00971300    1.08950900   -0.69183600
 O                 -3.22812200   -0.04304300   -0.00469700
 H                 -3.13684200    0.04741600    0.94587200
 H                 -2.27357400   -0.16023600   -0.26367700
15
hoo-4a-3
 O                  0.59189700    2.22140600    0.00000000
 O                  1.20308400    0.88808100    0.00000000
 H                 -0.34975600    1.98212600    0.00000000
 O                  0.09086800   -0.39906900    1.78427700
 H                  0.44241000   -0.16727400    2.64559000
 H                  0.63625500    0.19442000    1.09613200
 O                  0.09086800   -2.71681200    0.00000000
 H                  0.11994700   -2.10225100    0.74853200
 H                  0.11994700   -2.10225100   -0.74853200
 O                  0.09086800   -0.39906900   -1.78427700
 H                  0.44241000   -0.16727400   -2.64559000
 H                  0.63625500    0.19442000   -1.09613200
 O                 -1.94782500    0.62482400    0.00000000
 H                 -1.50277800    0.20660200    0.75384500
 H                 -1.50277800    0.20660200   -0.75384500
15
ho-4b-1
 O                 -0.04066200    1.88104900   -0.32638300
 O                 -1.17743800    1.49688900    0.49471300
 H                  0.08278300    1.06284200   -0.90135000
 H                 -0.75928200    0.86766800    1.11393200
 O                  0.43032800   -0.36830200   -1.53866100
 H                  0.58447000   -0.46211200   -2.48199500
 O                 -0.05031200   -0.79502100    1.79909900
 H                 -0.56931300   -1.28394500    1.13709300
 H                  0.83759600   -0.79073300    1.39967700
 O                 -1.63152100   -1.54132800   -0.49356900
 H                 -2.17632700   -0.75220500   -0.42017600
 H                 -0.83897100   -1.17103900   -0.99478200
 O                  2.31781800   -0.37436200    0.23291400
 H                  1.67645100   -0.43996100   -0.54239400
 H                  2.37689300    0.57808800    0.34510500
11
n0-hoo-a,b,c,dRC
 C                 -0.12177500    1.36398400   -0.27337500
 C                 -0.46487200    0.00564100    0.29061600
 H                 -0.29279400    1.39293900   -1.35362100
 H                 -0.71708300    2.15394100    0.19784500
 H                  0.94537400    1.49484900   -0.06017400
 H                 -0.32393000   -0.02868900    1.36751500
 H                  0.14330500   -0.76758600   -0.16951400
 Cl                -2.21592000   -0.40971200   -0.01356800
 O                  2.43783700    0.00607700    0.74074900
 O                  2.34919600   -0.55570000   -0.64400700
 H                  3.13939400   -1.10110900   -0.62877700
 11
 n0-hoo-aTS
 C                 -0.31911200    1.56563800   -0.00535000
 C                 -0.11198700    0.07402300    0.00840300
 H                 -0.88104100    1.86191300   -0.89469900
 H                 -0.89607600    1.87772400    0.86899400
 H                  0.65415800    2.06427400   -0.00502600
 H                  0.14198100   -0.41417300    0.93282300
 H                  0.16463400   -0.43146500   -0.90011300
 Cl                -2.12412400   -0.57143500    0.00232800
 O                  1.98635900    0.41449800    0.01135100
 O                  2.58122900   -0.92356900   -0.11390800
 H                  2.97233500   -1.00926500    0.76058500
11
n0-hoo-bTS
 C                  0.90872400    0.12984300    0.66842100
 C                  2.04983800   -0.21015800   -0.25166100
 H                  1.12475100    1.08722600    1.15669000
 H                  0.64734500   -0.61448400    1.41702100
 H                  1.97419000   -1.23065600   -0.62704500
 H                  2.05666900    0.48346400   -1.09854000
 H                  3.00031400   -0.07432600    0.29057400
 Cl                -0.70059000    1.40241100   -0.13404400
 O                 -0.13467400   -1.37046700   -0.34944600
 O                 -1.47673400   -1.43958900    0.18123400
 H                 -1.75334100   -0.52987200   -0.01481400
11
n0-hoo-cTS
 C                  0.10036500    1.04962600    0.17973600
 C                 -0.58597900   -0.20129500   -0.12178000
 H                 -0.17464000    1.86230800   -0.50187000
 H                 -0.02385300    1.36433200    1.22094800
 H                  1.43332400    0.77441300   -0.02835800
 H                 -0.34104300   -1.00828300    0.56745600
 H                 -0.45970700   -0.52964800   -1.15448000
 Cl                -2.53277300   -0.20362300   -0.00200100
 O                  2.63601600    0.51600100   -0.24216400
 O                  2.71656500   -0.86049400    0.26183600
 H                  2.71610200   -1.33558100   -0.57479300
11
n0-hoo-dTS
 C                  0.07903700    1.60175800   -0.12836500
 C                  1.20816100    0.83606500    0.46889200
 H                 -0.25549200    2.35149100    0.60188000
 H                  0.38295200    2.10322300   -1.05687400
 H                 -1.09368800    0.82634600   -0.35982600
 H                  2.22632700    1.20588500    0.30198300
 H                  1.06358500    0.66983100    1.53874400
 O                 -2.06873500    0.14817200   -0.53845300
 Cl                 1.36748300   -0.90187400   -0.21716600
 O                 -1.95415800   -0.80281100    0.57332900
 H                 -1.11094100   -1.21476100    0.34373800
11
n0-hoo-a,bPC
 C                  2.36702400   -1.02122300   -0.15823500
 C                  1.31476500   -0.14757900    0.50325200
 H                  3.23107500   -0.42551900   -0.46844700
 H                  2.70729500   -1.78879800    0.54478400
 H                  1.94392700   -1.51493800   -1.03648100
 H                  0.42876200   -0.73171700    0.77001600
 H                  1.71180900    0.34618400    1.40190100
 Cl                -2.22526700   -0.54724000   -0.03266200
 O                  0.95413600    0.83197100   -0.45929000
 O                 -0.12864000    1.60188900    0.11731500
 H                 -0.88803300    0.95978900    0.00917300
11
n0-hoo-c,dPC
 C                 -2.40474100   -0.62007800   -0.41631900
 C                 -1.58138400   -1.40318300    0.29991700
 H                 -1.99958000    0.11769900   -1.10345600
 H                 -3.48643600   -0.69681100   -0.32952800
 H                 -0.94290100    1.03780800    0.83291100
 H                 -1.98321700   -2.14064200    0.99211800
 H                 -0.49796200   -1.32474700    0.21260100
 Cl                 1.99605400   -0.74309800   -0.01112200
 O                 -0.39413700    1.82230000    0.69936400
 O                  0.14915500    1.54161600   -0.61384700
 H                  0.85378700    0.86760000   -0.40130100
10
n0-ho-a'RC
 C                 -0.01087100   -0.19423800    0.00021300
 C                  0.47400400    1.23451800   -0.00005600
 H                  0.33432500   -0.72838400   -0.87969000
 H                  0.33406300   -0.72797800    0.88046500
 H                  0.12246500    1.76918900    0.88890700
 H                  1.57025400    1.15492900    0.00004900
 H                  0.12263600    1.76879200   -0.88932300
 Cl                -1.83861900   -0.27930700   -0.00000400
 O                  2.79485300   -0.47305900   -0.00018800
 H                  3.63515400   -0.94554200    0.00022100
10
n0-ho-a'TS
 C                  0.56466400    1.27814300    0.00001300
 C                  0.34139800   -0.20920700    0.00000800
 H                  0.10296500    1.72865900   -0.88232400
 H                  0.10305500    1.72865300    0.88240100
 H                  1.64030900    1.46308300   -0.00002800
 H                  0.43346800   -0.75153100    0.92272400
 H                  0.43351000   -0.75152900   -0.92270500
 Cl                -1.80788600   -0.25657700   -0.00000500
 O                  2.48717700   -0.50272200   -0.00004500
 H                  2.68697100   -1.44737500    0.00025100
10
n0-ho-c'TS
 C                 -0.71960100    0.78111000    0.03529800
 C                  0.16932000   -0.38878100    0.00997600
 H                 -0.58667200    1.38748300    0.93813300
 H                 -0.60220400    1.40966500   -0.85588800
 H                 -1.94132600    0.25427900    0.03810500
 H                  0.04185800   -0.99770800   -0.88546400
 H                  0.06903600   -1.01488900    0.89702300
 Cl                 2.05034600   -0.05079700   -0.01534000
 O                 -3.11282600   -0.33220100    0.05833900
 H                 -3.63227200    0.12836000   -0.60948800
10
n0-ho-a'PC
 C                  1.61813100    1.07144100   -0.20143700
 C                  1.49535500   -0.30221200    0.45280900
 H                  2.20661800    1.75357500    0.42633800
 H                  2.10552200    0.97824500   -1.17759500
 H                  0.61713000    1.48537700   -0.34301500
 H                  2.49041500   -0.73937700    0.60783100
 H                  1.02012800   -0.18773800    1.43790700
 Cl                -1.94829900    0.15651200    0.03786700
 O                  0.76979900   -1.21113700   -0.34670100
 H                 -0.15803100   -0.87706600   -0.32983700
10
n0-ho-c'PC
 C                  1.97526100   -0.44692200   -0.67073900
 C                  1.97540000   -0.44676400    0.67074400
 H                  1.03582200   -0.58334500   -1.19922900
 H                  2.89041500   -0.31456500   -1.24394000
 H                  2.89067800   -0.31427700    1.24371700
 H                  0.46575400    1.76144600   -0.00032900
 H                  1.03607100   -0.58306100    1.19946300
 H                 -0.95350800    1.31337200    0.00016700
 Cl                -1.63065600   -0.76473100    0.00002300
 O                 -0.41850600    2.13537200   -0.00003500
14
n1-hoo-a,cRC
 C                  1.07448300   -0.01768600   -0.27936400
 H                  0.63356300   -0.90361300    0.16699600
 H                  0.91557600   -0.05059800   -1.35417000
 Cl                 2.87286400   -0.10293200   -0.01894500
 O                 -1.72477500   -0.81968300   -0.71211300
 O                 -1.55960300   -1.28984400    0.68561300
 H                 -2.08969300   -2.09096700    0.64331200
 O                 -3.33270600    1.05139600   -0.13420400
 H                 -3.22417000    0.98792200    0.81699600
 H                 -2.69828900    0.28848200   -0.44223600
 C                  0.50675800    1.24222200    0.33375300
 H                  0.95270100    2.13640000   -0.11382300
 H                 -0.57080400    1.23476800    0.15246500
 H                  0.69164500    1.26528300    1.41181400
14
n1-hoo-aTS
 C                  0.66410700    0.06982100    0.15852600
 H                  0.33154300    0.25068500   -0.84846500
 H                  0.76133900    0.91750100    0.81318900
 Cl                 2.76071100    0.18491900   -0.41987800
 O                 -1.32359700    0.25919500    0.60939900
 O                 -1.69731700    1.57959000    0.09480100
 H                 -1.90606800    2.02136300    0.92388600
 O                 -3.26203900   -0.95785600   -0.71676600
 H                 -3.46199100   -0.20781900   -1.28022800
 H                 -2.51158300   -0.58056900   -0.17509800
 C                  0.67865900   -1.32913300    0.71582400
 H                  1.40871200   -1.40578500    1.52430600
 H                 -0.31362500   -1.58968600    1.09501100
 H                  0.96662200   -2.04087700   -0.06024700
14
n1-hoo-cTS
 C                  0.57780000   -0.94196400    0.15430100
 C                  1.39925800    0.23187800    0.11167800
 H                  0.50143500   -1.48330400   -0.79151300
 H                  0.77524000   -1.61035800    0.99655300
 H                 -0.75618300   -0.39442400    0.40453600
 H                  1.46869500    0.78038000    1.05059300
 H                  1.21289200    0.89207500   -0.73298000
 Cl                 3.40730600   -0.02015700   -0.17915300
 O                 -1.82552400    0.02626600    0.62847300
 O                 -1.83794600    1.24781100   -0.17201200
 H                 -1.67667200    1.89658700    0.52104500
 O                 -4.29177600   -0.64847700   -0.34228400
 H                 -4.25902700    0.05653900   -0.99194600
 H                 -3.41095200   -0.53911700    0.08002900
14
n1-hoo-aPC
 C                 -1.42560400    0.31413200   -0.62497500
 H                 -1.56823300    1.28849800   -1.10607000
 H                 -0.66177100   -0.24448900   -1.17554400
 Cl                 1.93319100   -1.08010800   -0.28239500
 O                 -0.91457900    0.65871400    0.66015000
 O                 -0.54553000   -0.57737200    1.32143300
 H                  0.32799000   -0.77052800    0.87451500
 O                  1.52937000    2.13711500   -0.13579200
 H                  0.71180100    1.88461200    0.31080700
 H                  1.89649600    1.25245900   -0.30193300
 C                 -2.73341900   -0.45628900   -0.54129200
 H                 -3.11411300   -0.65614800   -1.54950700
 H                 -2.57380300   -1.40718000   -0.03075400
 H                 -3.48255800    0.11988700    0.01047900
14
n1-hoo-cPC
 C                 -1.49964200    2.05639400    0.22703700
 C                 -0.45134600    2.53083500   -0.46651000
 H                 -2.06002500    2.70701400    0.89539900
 H                 -1.81234900    1.01572900    0.14614400
 H                  0.50870300    0.72458900    0.89697900
 H                  0.11046700    1.87831500   -1.12938100
 H                 -0.13330500    3.56775700   -0.38581000
 Cl                -2.03097700   -1.54168500   -0.06921600
 O                  1.03421200   -0.08866500    0.89834800
 O                  0.73219700   -0.60609300   -0.42194400
 H                 -0.16802900   -1.03352700   -0.27542400
 O                  3.68887900   -0.44291000   -0.12233700
 H                  3.19101000   -0.86151200   -0.83059400
 H                  2.95376400   -0.21175400    0.46365000
 14
 n1-ho-a'RC
 C                 -0.60976000   -1.32213000   -0.52600600
 C                 -0.99533100   -0.11225600    0.29712100
 H                 -1.18135000   -2.20848100   -0.23064300
 H                 -0.78538200   -1.13002300   -1.58814600
 H                  0.45911200   -1.50474800   -0.38040500
 H                 -0.41720300    0.76551400   -0.00403300
 H                 -0.85608600   -0.29750500    1.36266700
 Cl                -2.75442100    0.27207600    0.08842800
 O                  1.43263700    1.55904800   -0.41549300
 H                  1.82719700    2.42343200   -0.55911800
 O                  2.78292600   -0.59560000   -0.41405700
 H                  2.36039400    0.24137600   -0.78074400
 O                  2.41691700   -0.32265800    0.98644000
 H                  1.98917900    0.56512800    0.79533600
14
n1-ho-a'TS
 C                 -0.50899100    1.10532900   -0.00006700
 C                 -0.90207700   -0.34798800   -0.00002300
 H                 -0.92024700    1.60130000   -0.88081600
 H                 -0.92027600    1.60136100    0.88063500
 H                  0.57758000    1.20449700   -0.00005100
 H                 -1.00127200   -0.88301600    0.92608600
 H                 -1.00134600   -0.88305600   -0.92610000
 Cl                -3.12937800   -0.02130300    0.00004300
 O                  1.02088600   -1.02276000   -0.00009400
 H                  0.97984400   -1.98557700   -0.00015500
 O                  3.19130100    0.24414200    0.73398800
 H                  2.36159500   -0.28123100    0.85278300
 O                  3.19135100    0.24423700   -0.73386800
 H                  2.36165400   -0.28112000   -0.85278900
14
n1-ho-c'TS
 C                 -0.90283500    0.98323200   -0.27867800
 C                 -1.56516000   -0.17829600    0.24295000
 H                 -0.84757000    1.02867400   -1.36913200
 H                 -1.24412400    1.93074100    0.14883000
 H                  0.52131100    0.82218600    0.18959800
 H                 -1.61066000   -0.23218000    1.32997000
 H                 -1.24238600   -1.12367500   -0.19067500
 Cl                -3.55527800   -0.37126900   -0.11652200
 O                  1.60940500    0.76886200    0.54441700
 H                  1.64627900    1.41660700    1.25483200
 O                  3.86064900    0.00934700   -0.70218500
 H                  3.09021000    0.58792600   -0.51895500
 O                  3.55570700   -1.06048300    0.24881900
 H                  2.72854700   -0.69013100    0.62236200
14
n1-ho-a'PC
 C                 -1.67623400   -0.80312800   -0.18371600
 O                 -0.82905500   -0.31309900    0.84227300
 O                  0.26083000    1.98786200   -0.31278500
 Cl                 1.80375200   -1.32821500   -0.14525200
 H                 -1.91964400   -1.86008800   -0.00445900
 H                 -1.16889900   -0.73836900   -1.15454400
 H                  0.04987700   -0.74489200    0.69212000
 H                 -0.22716700    1.34392700    0.23767900
 O                  1.61384400    1.78203500    0.17406700
 H                  1.77253400    0.84126900   -0.06620600
 C                 -2.94715700    0.03007600   -0.19514600
 H                 -3.64375300   -0.33759400   -0.95684000
 H                 -3.43840100   -0.01638500    0.78144200
 H                 -2.71294000    1.07572400   -0.41517000
14
n1-ho-c'PC
 C                  2.24288500   -1.72391700    0.67119100
 C                  2.24310200   -1.72392300   -0.67089100
 H                  2.30177000   -2.64714800    1.24286500
 H                  2.18446900   -0.77855500    1.20355500
 H                 -0.12452600   -0.79253200   -0.00022600
 H                  2.18485900   -0.77856600   -1.20328100
 H                  2.30217000   -2.64715900   -1.24253700
 Cl                 1.60609600    1.84038900    0.00002100
 O                 -0.69230100   -0.01571600   -0.00018500
 H                 -0.01549400    0.72267900   -0.00008900
 O                 -3.30120100   -0.21146600    0.73073400
 H                 -2.34720000   -0.08480400    0.89226500
 O                 -3.30128400   -0.21141800   -0.73083000
 H                 -2.34730900   -0.08469500   -0.89246300
17
n2-hoo-aRC
 O                  1.44963400    0.16350400    1.24065800
 O                  1.65869400    0.25967800   -0.21742100
 H                  2.16276000    0.73366400    1.54997400
 O                  2.81113300   -2.06274600   -0.40798600
 H                  2.59077000   -2.32934700    0.48686100
 H                  2.40771000   -1.13774000   -0.42550200
 O                  1.70417000    2.82295900   -0.44242400
 H                  0.79249400    3.01305500   -0.21317400
 H                  1.71438000    1.80768900   -0.41619700
 C                 -1.29747700   -0.10690500   -0.18402400
 H                 -1.02016400    0.35316000   -1.12966800
 H                 -0.76300300    0.38905800    0.62106500
 Cl                -3.06559400    0.22245700    0.05303500
 C                 -1.02285800   -1.59443300   -0.18418600
 H                  0.05168400   -1.73196300   -0.32737800
 H                 -1.32049100   -2.04202100    0.76853400
 H                 -1.56807900   -2.09645600   -0.98944900
17
n2-hoo-cRC
 C                  1.21985300   -1.36025000   -0.82283100
 C                  1.51131200   -0.12597900    0.00043200
 H                  1.67601900   -1.28655900   -1.81488900
 H                  1.60305400   -2.25870400   -0.32943100
 H                  0.13047200   -1.41884500   -0.91767200
 H                  1.05997500   -0.20124400    0.98700500
 H                  1.14650600    0.77788200   -0.48361500
 Cl                 3.29293200    0.09462400    0.24947600
 O                 -1.39497000   -0.29283700    1.10183400
 O                 -1.68958100   -0.14635900   -0.33845500
 H                 -2.24158400   -0.64880400    1.40377000
 O                 -1.02339100    2.35737200   -0.46028200
 H                 -0.91946700    2.49790700    0.48296500
 H                 -1.30651300    1.38647800   -0.47685600
 O                 -4.11659100   -0.79783000   -0.02456900
 H                 -4.56313300    0.04744200   -0.10199500
 H                 -3.15588900   -0.54955100   -0.28420800
17
n2-hoo-aTS-1
 C                  1.20948900   -0.08037800    0.20136900
 H                  0.80502000   -0.35830000   -0.75601400
 H                  1.31911700   -0.85222600    0.94279600
 Cl                 3.25725600   -0.44488200   -0.52765500
 C                  1.40134400    1.36595200    0.57714400
 H                  0.49298600    1.76155200    1.04172500
 H                  2.23352300    1.46534200    1.27615400
 H                  1.64424600    1.95657300   -0.30850600
 O                 -1.25276500   -1.35360700    0.50501000
 O                 -0.71354200   -0.02779700    0.80025400
 H                 -1.27091300   -1.72508900    1.39382600
 O                 -3.92848700   -0.78384100   -0.59076400
 H                 -3.09441400   -1.16032500   -0.27576500
 H                 -3.67978000    0.15203200   -0.61338600
 O                 -2.34655400    1.62935600   -0.38188000
 H                 -1.84083900    1.89563300   -1.15257900
 H                 -1.71650600    1.00147200    0.08986200
17
n2-hoo-aTS-2
 O        1.693016000      0.245177000      1.195185000
 O        1.159533000      0.178655000     -0.164141000
 H        1.737928000      1.205590000      1.311202000
 O        2.944847000     -1.719463000     -0.841853000
 H        3.446799000     -1.647209000     -0.027661000
 H        2.251972000     -1.031332000     -0.691169000
 O        1.184127000      2.783377000     -0.275978000
 H        0.261906000      3.020003000     -0.396783000
 H        1.178281000      1.798789000     -0.437437000
 C       -0.815638000     -0.145942000     -0.044353000
 H       -0.746252000      0.002115000     -1.109458000
 H       -0.827176000      0.712190000      0.605964000
 Cl      -3.032898000     -0.018954000     -0.218982000
 C       -0.747785000     -1.526555000      0.553847000
 H        0.278997000     -1.759637000      0.839194000
 H       -1.390625000     -1.581387000      1.433942000
 H       -1.104203000     -2.263885000     -0.167771000
17
n2-hoo-aTS-3
 O        1.463828000     -0.186080000      0.716272000
 O        1.558556000      1.268711000      0.556371000
 O       -0.921066000      2.691231000     -0.247796000
 H       -1.566605000      1.980157000     -0.338653000
 H       -0.111518000      2.214861000     -0.010356000
 C       -0.486513000     -0.526746000      0.226408000
 H       -0.657298000      0.106696000      1.078039000
 H       -0.195415000     -0.075104000     -0.705388000
 Cl      -2.590750000     -0.437146000     -0.322768000
 O        3.463461000     -0.706987000     -0.953291000
 H        2.716151000     -0.591864000     -0.304604000
 H        3.457739000      0.147170000     -1.389610000
 H        1.861862000      1.512615000      1.437209000
 C       -0.350633000     -2.013855000      0.406479000
 H       -0.595395000     -2.531848000     -0.522622000
 H        0.676055000     -2.256022000      0.695378000
 H       -1.038177000     -2.366579000      1.177891000
17
n2-hoo-aTS-4
 O        1.393641000     -0.091759000      0.394920000
 O        1.385413000      1.347784000      0.629997000
 O       -1.520621000     -1.992288000      3.163976000
 H       -1.976905000     -1.792647000      2.338271000
 H       -0.644145000     -1.591534000      3.046628000
 C       -0.528489000     -0.672175000      0.032959000
 H       -0.509312000      0.052232000     -0.764731000
 H       -0.689046000     -0.299061000      1.028259000
 Cl      -2.678116000     -1.036998000     -0.143612000
 O        1.099979000     -0.757772000      2.788395000
 H        1.330388000     -0.585041000      1.796696000
 H        1.899278000     -1.134018000      3.161285000
 H        1.176258000      1.377046000      1.574774000
 C       -0.061201000     -2.082121000     -0.218778000
 H       -0.489633000     -2.453881000     -1.151405000
 H        1.030701000     -2.100397000     -0.293126000
 H       -0.381358000     -2.744507000      0.587156000
14
n2-hoo-cTS-1
 C                  1.20948900   -0.08037800    0.20136900
 H                  0.80502000   -0.35830000   -0.75601400
 H                  1.31911700   -0.85222600    0.94279600
 Cl                 3.25725600   -0.44488200   -0.52765500
 C                  1.40134400    1.36595200    0.57714400
 H                  0.49298600    1.76155200    1.04172500
 H                  2.23352300    1.46534200    1.27615400
 H                  1.64424600    1.95657300   -0.30850600
 O                 -1.25276500   -1.35360700    0.50501000
 O                 -0.71354200   -0.02779700    0.80025400
 H                 -1.27091300   -1.72508900    1.39382600
 O                 -3.92848700   -0.78384100   -0.59076400
 H                 -3.09441400   -1.16032500   -0.27576500
 H                 -3.67978000    0.15203200   -0.61338600
 O                 -2.34655400    1.62935600   -0.38188000
 H                 -1.84083900    1.89563300   -1.15257900
 H                 -1.71650600    1.00147200    0.08986200
17
n2-hoo-cTS-2
C       -1.997620000     -0.231415000     -0.191758000
H       -1.771616000     -1.090342000      0.435968000
H       -2.145814000     -0.499942000     -1.236318000
C       -1.206746000      0.927930000      0.041473000
H        0.145382000      0.476574000     -0.460034000
H       -1.442684000      1.794091000     -0.580674000
H       -1.051069000      1.188370000      1.090250000
Cl      -4.033582000     -0.134338000      0.285528000
O        1.356580000     -1.146206000     -0.323358000
O        1.177582000      0.200229000     -0.849554000
H        1.110298000     -1.661075000     -1.100344000
O        4.192249000     -1.129813000      0.622697000
H        3.277584000     -1.322622000      0.379513000
H        4.191668000     -0.166896000      0.530948000
O        3.284642000      1.596347000      0.106712000
H        2.883760000      2.098970000      0.818869000
H        2.511148000      1.123061000     -0.282420000
17
n2-hoo-cTS-3
C       -1.530914000     -0.142501000      0.189973000
H       -1.542942000      0.935436000      0.339514000
H       -1.385498000     -0.691961000      1.116333000
C       -0.803583000     -0.615615000     -0.933250000
H        0.620823000     -0.289114000     -0.531187000
H       -0.789803000     -1.697690000     -1.071108000
H       -0.956724000     -0.069639000     -1.866956000
O        1.691980000      0.010680000     -0.309569000
H        1.529965000      1.783682000     -0.553838000
O        1.314629000      2.688107000     -0.243996000
H        0.390113000      2.772835000     -0.489355000
H        3.161608000     -1.087223000     -0.389398000
O        3.945669000     -1.627575000     -0.175276000
H        3.912771000     -1.609501000      0.783480000
Cl      -3.634466000     -0.340586000      0.148044000
O        1.705169000      0.085249000      1.146200000
H        1.593014000      1.040145000      1.266556000
17
n2-hoo-cTS-4
C       -1.824650000      0.102447000     -0.184758000
H       -1.642034000     -0.811017000     -0.748809000
H       -1.935615000      0.978039000     -0.820371000
C       -1.033479000      0.281130000      0.981374000
H        0.350337000      0.435813000      0.388258000
H       -1.202387000      1.205145000      1.535939000
H       -0.935878000     -0.593158000      1.628690000
O        1.403323000      0.483890000     -0.031862000
H        2.186936000     -1.022757000     -0.356432000
O        2.705370000     -1.849140000     -0.484045000
H        2.177478000     -2.504328000     -0.023167000
H        3.245823000      0.786618000      0.689920000
O        4.148105000      0.506285000      0.907853000
H        4.144997000     -0.385175000      0.543817000
Cl      -3.886259000     -0.239706000      0.067096000
O        1.237265000      1.247724000     -1.256077000
H        0.873026000      0.574291000     -1.845129000
17
n2-hoo-aPC
 O                  1.03281600   -0.89120000   -0.60714100
 O                  1.18784700   -0.17959000    0.64996800
 H                  0.16360100   -1.34358300   -0.44462400
 O                  3.97371100   -0.44074700    0.08614000
 H                  3.71489300   -0.90713800   -0.71272700
 H                  3.09984500   -0.27060700    0.47176100
 O                 -1.35821600   -1.95478400   -0.11223800
 H                 -2.01465700   -1.20313600   -0.17724300
 H                 -1.46161000   -2.23212900    0.80123600
 C                  0.43434700    1.03974500    0.55508900
 H                  0.54673700    1.46386300    1.55962800
 H                 -0.62182800    0.81116700    0.38545700
 Cl                -3.16944300    0.39000000   -0.00031400
 C                  0.97596100    1.98142800   -0.50556500
 H                  0.86900900    1.53425400   -1.49500500
 H                  0.40135100    2.91329500   -0.48544200
 H                  2.03207200    2.20755000   -0.32867600
17
n2-hoo-cPC
 C                  2.96763000    0.42363400   -0.11079400
 C                  2.71086300   -0.89375600   -0.15954200
 H                  2.20248500    1.16558100   -0.32439900
 H                  3.95925600    0.79016600    0.14637500
 H                 -1.52450300   -0.19091300   -0.72722400
 H                  3.48974900   -1.62097100    0.05920400
 H                  1.72566400   -1.28126200   -0.40900000
 Cl                -0.88281900   -2.11019100   -0.47764100
 O                 -2.13918000    1.11591400    0.56005700
 O                 -1.62826500    0.79716000   -0.76076500
 H                 -1.41832900    0.76561500    1.12606000
 O                 -0.07381300   -0.23566000    1.79871100
 H                  0.81774800    0.01250500    1.53508300
 H                 -0.27863300   -0.97421500    1.18049300
 O                  0.38100700    2.68340000   -0.60970200
 H                 -0.10900100    3.18296200    0.04730000
 H                 -0.24546500    1.95798500   -0.79839600
17
n2-ho-a'RC
 O                  2.82635300   -1.19274000    0.16343500
 O                  1.52900900   -1.38563900   -0.47600300
 H                  2.70552600   -0.30991900    0.56784800
 H                  1.42070100   -0.51466300   -0.98569300
 O                  1.13200900    0.98448600   -1.35833800
 H                  1.47799900    1.36626000   -2.16912800
 O                  2.31254900    1.50217200    0.77993300
 H                  1.83579800    1.41153400   -0.14530000
 H                  1.61868000    1.83697600    1.35149400
 C                 -1.37008400   -0.35642000   -0.01774200
 H                 -1.27471100   -1.40270000   -0.30499700
 H                 -0.77766000    0.26275900   -0.69347400
 Cl                -3.11046000    0.08209200   -0.25095200
 C                 -0.96014600   -0.14741700    1.42465200
 H                 -1.56629900   -0.75382900    2.10515100
 H                  0.08914600   -0.43886100    1.51882700
 H                 -1.06934500    0.90367500    1.70779500
17
n2-ho-c'RC
 C                 -1.49694900    1.73307200    0.20026000
 C                 -1.22506500    0.27510400   -0.10304400
 H                 -2.12585500    2.19050900   -0.56994100
 H                 -1.99494200    1.84255300    1.16780500
 H                 -0.53378400    2.25005100    0.22973500
 H                 -0.62336800   -0.19097800    0.67833100
 H                 -0.72059300    0.16185900   -1.06116900
 Cl                -2.77566000   -0.65135100   -0.22586500
 O                  2.81013400    0.70244900   -0.87589400
 O                  1.74698100    1.33303500   -0.10107700
 H                  2.46700000   -0.20962100   -0.95163400
 H                  1.64776900    0.68260500    0.67742000
 O                  1.28453600   -0.53553000    1.56758100
 H                  1.76063600   -0.68360600    2.38845700
 O                  1.79598400   -1.91229200   -0.46791400
 H                  1.60024000   -1.46185400    0.44468500
 H                  0.94011700   -2.25890700   -0.72886100
17
n2-ho-a'TS
 O                  3.65521300   -0.51604000   -0.11323500
 O                  2.51751500   -1.33036300    0.28462300
 H                  3.34309100    0.36894400    0.15237500
 H                  1.79934600   -0.94483700   -0.28529100
 O                  0.60504600    0.04463100   -0.94879000
 H                  0.56786900    0.07131300   -1.91162600
 O                  2.12175900    1.83878600    0.19293800
 H                  1.48802000    1.23639400   -0.30098700
 H                  1.63663700    2.06060700    0.99068500
 C                 -1.31965000   -0.04634800   -0.34646900
 H                 -1.41279100   -0.92197200   -0.96300500
 H                 -1.42517800    0.92298600   -0.79656300
 Cl                -3.56895600   -0.05891500   -0.07415900
 C                 -0.98028500   -0.18838900    1.11456400
 H                 -1.48846200   -1.05947400    1.52987500
 H                  0.09682000   -0.30750500    1.24730400
 H                 -1.32975300    0.68740500    1.66508800
17
n2-ho-c'TS
 C                  1.41167200   -1.23032600    0.39011900
 C                  1.87382600    0.08293700    0.06243400
 H                  1.44183600   -1.95253800   -0.42862200
 H                  1.81350100   -1.64152500    1.32012000
 H                 -0.07448000   -0.97360100    0.66225400
 H                  1.82946100    0.80614700    0.87582600
 H                  1.48233800    0.49076700   -0.86893600
 Cl                 3.86378500    0.32224000   -0.37444100
 O                 -4.03283700    0.10894900   -0.31663400
 O                 -3.11936200   -0.73921900   -1.06130800
 H                 -3.46838600    0.88833700   -0.16368300
 H                 -2.44431400   -0.93400600   -0.37364300
 O                 -1.16997200   -0.78822000    0.87879300
 H                 -1.32079500   -1.24333300    1.71337900
 O                 -1.91115100    1.78511200    0.52417000
 H                 -1.56322700    0.89309100    0.76107600
 H                 -1.22669900    2.13995400   -0.04776200
17
n2-ho-a'PC
 O                 -3.05613500   -0.30300300   -0.97446300
 O                 -2.31831800    0.92026600   -0.71995900
 H                 -2.85315500   -0.81037000   -0.16709300
 H                 -1.39634400    0.59553900   -0.75231000
 O                  0.14477200   -0.08894600    0.07030500
 H                  1.02870700   -0.44248700   -0.27348200
 O                 -1.75963600   -1.69478800    1.09559500
 H                 -0.95243600   -1.24082100    0.75795300
 H                 -1.69971600   -1.58436500    2.04624500
 C                  0.49878000    0.92170800    1.01385600
 H                 -0.40110000    1.13360200    1.60336300
 H                  1.27972600    0.53573400    1.67934700
 Cl                 2.86154700   -0.88014800   -0.53545500
 C                  0.98903100    2.18355100    0.31819800
 H                  1.25935700    2.94682400    1.05791500
 H                  1.86884400    1.94002100   -0.28145800
 H                  0.20748200    2.58906900   -0.33189500
17
n2-ho-c'PC
 C                  2.45474600    1.91809000   -0.53215900
 C                  2.52710500    1.72581000    0.79427300
 H                  2.37989200    2.91353500   -0.96314700
 H                  2.47377900    1.05927400   -1.19759600
 H                  0.29525100    0.63769800    0.03470200
 H                  2.60274100    0.71377700    1.18288100
 H                  2.51579100    2.55956800    1.49251600
 Cl                 2.20751900   -1.76927800   -0.27596400
 O                 -3.57592200   -0.18200100   -0.65391900
 O                 -2.63424100    0.79849400   -1.15838300
 H                 -3.35602000   -0.17148600    0.29565500
 H                 -1.78615000    0.33160700   -1.03039700
 O                 -0.24101000   -0.16041100   -0.03486800
 H                  0.48358900   -0.84626300   -0.15476400
 O                 -2.24164900   -0.33001600    1.81590400
 H                 -1.43053800   -0.36047800    1.26328100
 H                 -2.05469000    0.36855600    2.44570400
20
n3-hoo-aTS-1
 C                 -1.50925600    0.00022300    1.44943200
 C                 -1.43409500    0.00001800   -0.05607600
 H                 -2.05122400    0.88085500    1.79716500
 H                 -2.05127000   -0.88028700    1.79740200
 H                 -0.50536200    0.00025500    1.88502800
 H                 -1.36808800   -0.92106800   -0.60848400
 H                 -1.36811100    0.92095100   -0.60874100
 Cl                -3.65676000   -0.00005600   -0.39685200
 O                  0.85339800   -0.00009100   -1.48845300
 O                  0.53732600    0.00005000   -0.05549200
 H                  1.82649300   -0.00012900   -1.44420800
 O                  2.00362400   -2.01479900    0.69579200
 H                  1.70393300   -2.77627800    0.19495800
 H                  1.34270100   -1.30203800    0.45257600
 O                  2.00382400    2.01486500    0.69552100
 H                  1.70421900    2.77629500    0.19456200
 H                  1.34283100    1.30214500    0.45239600
 O                  3.67051600   -0.00014900   -0.55270800
 H                  3.34972300    0.75954300   -0.04185000
 H                  3.34966300   -0.75974000   -0.04173900
20
n3-hoo-aTS-2
O       -1.061328000     -0.160818000     -0.001640000
O       -1.096444000      1.303139000     -0.014758000
O        1.582040000      2.674754000      0.083681000
H        2.196430000      1.931069000      0.050496000
H        0.718351000      2.241485000      0.047738000
C        0.893290000     -0.536361000     -0.005892000
H        0.886728000      0.000329000     -0.937666000
H        0.901272000      0.018663000      0.915161000
O       -3.207902000     -0.364305000      1.567642000
H       -2.345135000     -0.365972000      1.079592000
H       -3.164446000      0.473578000      2.032867000
H       -1.688227000      1.454718000     -0.765861000
O       -3.203316000     -0.201745000     -1.634205000
H       -3.800574000     -0.253872000     -0.880756000
H       -2.352130000     -0.407672000     -1.188918000
Cl       3.111952000     -0.499658000     -0.029343000
C        0.711836000     -2.029650000      0.017504000
H        1.210132000     -2.457401000      0.888911000
H       -0.353868000     -2.274990000      0.056067000
H        1.153122000     -2.477887000     -0.874228000
20
n3-hoo-aTS-3
O       -1.396375000      0.238768000     -0.071812000
O       -1.899117000      0.419814000      1.287089000
O        2.605738000      2.125752000      0.051828000
H        2.706436000      1.173980000     -0.079137000
H        1.657680000      2.274642000     -0.075596000
C        0.352051000     -0.711763000     -0.016239000
H        0.670784000      0.066019000      0.657164000
H        0.317175000     -0.508257000     -1.074166000
O       -0.294735000      2.544516000     -0.224653000
H       -0.754224000      1.653189000     -0.315339000
H       -0.661098000      3.071147000     -0.937801000
H       -1.585957000      1.316841000      1.471877000
O       -3.790910000     -0.650607000     -0.954065000
H       -4.239527000     -0.546461000     -0.112701000
H       -2.881400000     -0.351591000     -0.718993000
Cl       2.498125000     -1.302800000     -0.277718000
C       -0.139909000     -2.020113000      0.542145000
H        0.464185000     -2.307642000      1.404024000
H       -1.182750000     -1.922795000      0.848782000
H       -0.049092000     -2.806155000     -0.209460000
20
n3-hoo-aTS-4
O        1.067453000     -0.314357000     -0.156068000
O        1.152197000      1.094873000      0.231447000
O       -1.372360000      2.710048000      0.216509000
H       -2.045766000      2.051683000      0.015811000
H       -0.559552000      2.186057000      0.256807000
C       -0.895786000     -0.634852000     -0.112880000
H       -0.690469000     -1.547852000     -0.649858000
H       -0.909042000      0.275042000     -0.679961000
O        3.160875000     -0.150017000     -1.807982000
H        2.309447000     -0.266458000     -1.316018000
H        3.109990000      0.773034000     -2.064263000
H        1.788061000      1.040101000      0.959793000
O        3.251735000     -0.778429000      1.328379000
H        3.843127000     -0.658955000      0.578012000
H        2.393127000     -0.859500000      0.854976000
Cl      -3.084224000     -0.804319000     -0.552939000
C       -1.042082000     -0.663404000      1.388992000
H       -1.582986000     -1.563765000      1.684577000
H       -0.059918000     -0.658343000      1.865290000
H       -1.616201000      0.194965000      1.739836000
20
n3-hoo-cTS-1
 C                  1.53472800   -1.21731800   -0.26253100
 C                  2.10280200    0.04783200    0.00317200
 H                  1.65609000   -1.60519200   -1.27472600
 H                  1.64142600   -1.97372500    0.51544600
 H                  0.06068700   -0.86665700   -0.15818000
 H                  1.96642900    0.43442300    1.01015800
 H                  1.98746700    0.80080600   -0.77358600
 Cl                 4.24514400    0.20337600    0.04834100
 O                 -1.31455700   -0.65919000    1.31743800
 O                 -1.04426500   -0.63183200   -0.12166600
 H                 -2.01697000    0.01688800    1.35486700
 O                 -3.53325400   -1.29883300   -0.87340500
 H                 -3.73551600   -2.11050000   -0.40341600
 H                 -2.56820000   -1.19080100   -0.71413800
 O                 -1.21976600    1.99198500   -0.80050800
 H                 -0.41334000    2.42400500   -0.50948800
 H                 -1.03772300    1.03872900   -0.63970600
 O                 -3.49673100    1.15360200    0.72985000
 H                 -2.89777400    1.69508700    0.19380300
 H                 -3.76663200    0.45060800    0.11965400
20
n3-hoo-cTS-2
C       -0.958093000     -0.750011000      0.330661000
H       -0.974044000     -1.268608000     -0.623939000
H       -1.576733000      0.144496000      0.357352000
C        0.284265000     -0.681409000      0.993613000
H        1.036179000      0.295335000      0.078873000
H        0.297545000     -0.167579000      1.955552000
H        0.904228000     -1.577516000      0.963649000
O        1.605301000      1.027455000     -0.550349000
H        2.668686000      3.579803000     -1.777589000
O        2.411741000      3.777310000     -0.867577000
H        2.017167000      2.934578000     -0.595191000
Cl      -2.499233000     -1.998309000      1.205320000
O        1.033006000      0.816416000     -1.869882000
H        0.173460000      1.246664000     -1.767911000
O        4.387506000      1.213245000     -0.822547000
H        4.430971000      2.070411000     -0.388436000
H        3.456559000      0.965105000     -0.667192000
O        3.200149000      2.145035000     -3.322283000
H        3.852172000      1.764704000     -2.715560000
H        2.408950000      1.645631000     -3.077972000
20
n3-hoo-cTS-3
C       -0.884881000     -0.825041000      0.040581000
H       -0.666488000     -1.475464000     -0.801246000
H       -1.582891000     -0.027839000     -0.202470000
C        0.193823000     -0.501876000      0.888610000
H        0.998741000      0.441464000     -0.040097000
H       -0.030829000      0.133851000      1.747474000
H        0.896955000     -1.303579000      1.113743000
O        1.558373000      1.226268000     -0.597524000
O       -0.501169000      3.023743000     -0.397620000
H        0.313508000      2.547677000     -0.153430000
H       -1.173164000      2.562232000      0.110797000
Cl      -2.438449000     -2.103629000      0.849761000
O        1.057439000      1.080432000     -1.954647000
H        0.343154000      1.737731000     -1.946882000
O        4.265751000      1.537829000     -0.856335000
H        4.376504000      2.417376000     -0.490469000
H        3.311130000      1.362519000     -0.715841000
O        3.523587000      1.181196000     -3.680071000
H        4.043525000      1.292969000     -2.873219000
H        2.636775000      1.099099000     -3.308270000
20
n3-hoo-cTS-4
C        1.626356000      0.143841000      0.035453000
H        1.409375000     -0.312988000     -0.928815000
H        1.398101000     -0.501127000      0.881938000
C        1.238488000      1.499783000      0.175493000
H       -0.300147000      1.314208000      0.146830000
H        1.432331000      1.963067000      1.143432000
H        1.463484000      2.152747000     -0.670206000
Cl       3.689825000     -0.307227000     -0.008489000
H       -2.283165000     -0.130628000      1.310199000
O       -2.650872000     -0.971335000      1.621699000
H       -2.005995000     -1.608611000      1.287491000
H       -2.032320000      0.035194000     -1.085874000
O       -2.362535000     -0.750537000     -1.575125000
H       -3.170764000     -0.951139000     -1.093694000
O       -0.768784000     -2.582943000     -0.114782000
H       -1.203406000     -2.040907000     -0.796502000
H        0.152110000     -2.313351000     -0.163813000
O       -1.402944000      1.169839000      0.069275000
O       -1.953491000      2.510087000     -0.030157000
H       -1.666688000      2.753766000     -0.919628000
20
n3-ho-a'TS-1
 C                 -1.10460900   -0.13840000   -0.96539800
 C                 -1.72432200    0.03335000    0.39674900
 H                 -1.38409200    0.69774200   -1.60911200
 H                 -0.01676600   -0.19849700   -0.89680400
 H                 -1.48198000   -1.04916900   -1.43132800
 H                 -1.95808100    1.01104900    0.77600000
 H                 -1.93890800   -0.82691500    1.00471200
 Cl                -3.89520400   -0.04599700   -0.32335500
 O                  3.68207800    0.27460900   -0.41907400
 O                  2.89476400   -0.55071300   -1.31820600
 H                  3.01567800    0.94989300   -0.16915800
 H                  2.44625500   -1.12948200   -0.66690300
 O                  1.67335000   -1.78141000    0.84225200
 H                  2.39326900   -1.63028100    1.45942200
 H                  1.00295400   -1.08919600    1.10749600
 O                  0.01481700    0.18549700    1.37577900
 H                 -0.24359800    0.34185900    2.29132800
 O                  1.63771600    1.96206300    0.35014400
 H                  0.99924900    1.33099000    0.79875700
 H                  1.13627500    2.28388600   -0.40264200
20
n3-ho-a'TS-2
O        1.594319000     -0.551782000     -0.257737000
O        1.367163000      0.673015000      0.491519000
H        0.770000000     -0.588004000     -0.783512000
H        0.531491000      0.447723000      1.011590000
O       -0.984593000      0.374118000      1.482814000
H       -1.178532000     -0.065280000      2.317372000
O       -1.045031000     -0.168100000     -1.185585000
H       -1.211203000     -0.092612000     -0.219740000
H       -0.891807000      0.749435000     -1.452610000
C       -1.324717000      2.369339000      1.493126000
H       -1.422385000      2.188274000      0.441327000
H       -0.343025000      2.448871000      1.923273000
O        0.254862000      2.515323000     -1.377689000
H        0.800606000      2.011177000     -0.747379000
H       -0.029293000      3.284828000     -0.866628000
Cl      -1.225214000      4.570494000      1.007749000
C       -2.552151000      2.433853000      2.363751000
H       -3.386719000      2.852461000      1.799226000
H       -2.826767000      1.435386000      2.710383000
H       -2.372709000      3.083471000      3.222337000
20
n3-ho-a'TS-3
C        1.234275000     -0.279858000     -1.028265000
C        1.677123000      0.017098000      0.379211000
H        1.763356000     -1.156488000     -1.403047000
H        0.160992000     -0.477948000     -1.058364000
H        1.484588000      0.557375000     -1.683614000
H        1.839573000     -0.791697000      1.069239000
H        1.828456000      1.026188000      0.714818000
Cl       3.925308000     -0.008578000     -0.059218000
O       -2.125360000     -1.579505000     -0.715569000
O       -2.167349000     -1.462610000      0.732443000
H       -2.784793000     -0.903729000     -0.948039000
H       -1.353456000     -0.897988000      0.902286000
O       -0.177578000      0.186376000      1.119908000
H       -0.032266000      0.343058000      2.060248000
O       -3.872156000      0.655267000     -0.293854000
H       -3.692311000      0.103784000      0.477829000
H       -3.114095000      1.269713000     -0.280790000
O       -1.461008000      2.080844000     -0.141919000
H       -0.934668000      2.208276000     -0.934290000
H       -0.936394000      1.398869000      0.376704000
20
n3-ho-a'TS-4
C        1.287826000      1.041792000     -0.093759000
C        1.733961000     -0.389436000      0.050678000
H        1.626661000      1.442327000     -1.050115000
H        0.200657000      1.116856000     -0.038239000
H        1.730621000      1.650883000      0.695180000
H        1.861095000     -1.010932000     -0.816639000
H        1.921475000     -0.805260000      1.023559000
Cl       3.971383000      0.052861000     -0.082950000
O       -3.125398000     -1.145797000     -0.653061000
O       -2.044626000     -0.373172000     -1.246381000
H       -2.994682000     -0.931254000      0.293924000
O       -2.559081000      2.033776000     -0.107543000
H       -3.472209000      2.221103000     -0.333608000
H       -2.363570000      1.228067000     -0.635653000
O       -0.111578000     -1.149984000      0.208196000
H        0.020221000     -2.104932000      0.232890000
H       -1.225267000     -0.768761000     -0.780517000
O       -2.100923000     -0.236429000      1.817019000
H       -1.271342000     -0.564834000      1.395076000
H       -2.145049000      0.686816000      1.536948000
20
n3-ho-c'TS-1
 C                 -1.72851100    0.54245400    0.55686200
 C                 -2.72415500    0.15035600   -0.38469400
 H                 -1.38768200   -0.24382200    1.23490700
 H                 -0.48768400    0.81812000   -0.33289800
 H                 -1.91221900    1.48602500    1.07436500
 H                 -2.53818100   -0.78820000   -0.90418200
 H                 -3.06899000    0.93295900   -1.05896200
 Cl                -4.60231400   -0.36006700    0.34075600
 O                  4.04635000   -0.88277300   -0.10024800
 O                  3.74873500   -0.57482700    1.28645500
 H                  3.18117200   -1.23746600   -0.39332000
 H                  3.39585500    0.33000900    1.18058600
 O                  2.81654700    1.81856300    0.18213200
 H                  3.39385000    1.48376600   -0.51091900
 H                  1.92261600    1.62989600   -0.17628800
 O                  0.44328900    0.98767100   -0.93128900
 H                  0.11754800    1.46432000   -1.70197900
 O                  1.48721300   -1.51642000   -0.92897800
 H                  1.07750200   -0.62588800   -1.02383700
 H                  0.92448600   -1.94316500   -0.27791600
20
n3-ho-c'TS-2
C        1.378840000     -0.591632000     -0.714625000
C        2.202773000     -0.027236000      0.326322000
H        1.594093000     -1.642262000     -0.937204000
H       -0.039706000     -0.894170000      0.087649000
H        1.381358000     -0.008428000     -1.641444000
H        2.220610000     -0.598240000      1.254926000
H        2.024507000      1.030362000      0.520861000
Cl       4.178584000      0.054592000      0.001477000
O       -3.537690000      0.182753000     -0.648717000
O       -3.445091000     -1.238056000     -0.372095000
H       -3.421712000      0.557546000      0.245488000
H       -2.497086000     -1.317323000     -0.120432000
O       -0.905906000     -1.201438000      0.645119000
H       -0.611625000     -2.018596000      1.059217000
O       -2.135786000      1.150301000      1.617067000
H       -1.658489000      0.304046000      1.561485000
H       -1.641448000      1.667189000      0.964291000
O       -0.958041000      1.575571000     -1.045836000
H       -1.749573000      1.057834000     -1.248403000
H       -0.266418000      0.894136000     -1.006025000
20
n3-ho-c'TS-3
C        1.834208000      0.015532000     -0.743871000
C        2.775809000     -0.259903000      0.288940000
H        1.976230000     -0.541035000     -1.672650000
H        0.520686000     -0.521662000     -0.160563000
H        1.618821000      1.072092000     -0.916094000
H        2.988741000     -1.313249000      0.464947000
H        2.633149000      0.294196000      1.214733000
Cl       4.754308000      0.309622000     -0.019044000
O       -3.593382000     -1.290856000     -0.065270000
O       -2.757634000     -0.652560000     -1.067015000
H       -3.350831000     -0.766365000      0.726648000
O       -3.452801000      1.962016000     -0.549985000
H       -4.411074000      1.936327000     -0.584338000
H       -3.199860000      1.078623000     -0.885297000
O       -0.469355000     -0.912858000      0.218286000
H       -0.248293000     -1.807099000      0.500310000
H       -1.844262000     -0.850194000     -0.718656000
O       -2.361611000      0.434418000      1.771817000
H       -1.542037000      0.076950000      1.377043000
H       -2.546345000      1.222798000      1.244591000
23
n4-hoo-aTS-1
 O                 -0.18744100   -1.95887800    0.00001800
 O                 -0.15408900   -0.49437800    0.00000500
 H                 -1.15201200   -2.10416600    0.00003100
 O                 -1.81775200    0.22923400   -1.81714800
 H                 -1.44057500    0.19633900   -2.69858200
 H                 -1.07036500   -0.05674400   -1.20246700
 O                 -2.85844200    2.30398000    0.00001300
 H                 -2.55735600    1.77354300   -0.75003100
 H                 -2.55733900    1.77355500    0.75005900
 O                 -1.81771000    0.22926500    1.81718500
 H                 -1.44051200    0.19638600    2.69861000
 H                 -1.07033800   -0.05672400    1.20249100
 O                 -3.07737900   -1.65326100    0.00004900
 H                 -2.97621200   -1.05675000   -0.75584300
 H                 -2.97619400   -1.05673700    0.75592900
 C                  1.75831500   -0.11445400   -0.00001900
 H                  1.81612400   -0.66869000   -0.92069300
 H                  1.81614500   -0.66867500    0.92066200
 C                  1.55886800    1.38036900   -0.00002900
 H                  2.03065200    1.82034800   -0.87960000
 H                  0.49416200    1.63436500   -0.00002000
 H                  2.03067000    1.82036100    0.87952700
 Cl                 4.02662100   -0.02291700   -0.00004500
23
n4-hoo-aTS-2
C        1.780015000      0.073112000      0.069779000
H        1.839364000      0.692186000      0.948509000
H        1.600594000      0.547962000     -0.880226000
C        1.886906000     -1.424649000      0.199096000
H        2.681241000     -1.680494000      0.900958000
H        0.945796000     -1.838633000      0.567006000
H        2.146007000     -1.866924000     -0.765585000
Cl       3.983720000      0.431040000     -0.306615000
O       -0.475967000     -0.191560000      1.629043000
O       -0.180389000      0.200078000      0.250483000
H       -1.367130000     -0.578698000      1.524125000
O       -3.530694000      0.754297000     -1.004597000
H       -2.953553000      1.448487000     -0.637257000
H       -2.908092000      0.207812000     -1.502549000
O       -1.565079000      2.402965000      0.169625000
H       -0.951342000      1.612260000      0.213135000
H       -1.598958000      2.698953000      1.081677000
O       -1.417978000     -1.301396000     -1.428411000
H       -0.770382000     -1.720165000     -1.999182000
H       -0.870406000     -0.753785000     -0.776553000
O       -3.011120000     -1.319310000      0.920533000
H       -3.454447000     -0.580561000      0.470832000
H       -2.613646000     -1.767457000      0.160906000
23
n4-hoo-aTS-3
C        2.132703000      0.431188000     -0.085946000
H        1.834987000      0.318902000     -1.114655000
H        2.726913000     -0.347581000      0.361791000
C        1.678636000      1.631091000      0.705346000
H        1.765244000      2.532309000      0.097387000
H        0.635656000      1.510666000      1.006950000
H        2.316630000      1.763424000      1.581821000
Cl       4.084815000      1.352242000     -0.782816000
O       -0.584551000     -0.163300000     -0.113066000
O        0.648512000     -0.770307000      0.393813000
H       -1.243814000     -0.578506000      0.482903000
O       -0.294677000     -3.258700000     -0.138038000
H       -0.552335000     -3.124833000     -1.057923000
H        0.241606000     -2.449552000      0.027500000
O       -0.831483000     -1.512377000     -2.501775000
H       -0.727263000     -0.948246000     -1.707763000
H       -1.537450000     -1.082816000     -2.987767000
O        0.309838000     -0.913632000      2.985002000
H        0.527134000     -0.057217000      3.358882000
H        0.529674000     -0.813033000      2.014632000
O       -2.037175000     -1.827061000      1.637681000
H       -1.593574000     -2.533933000      1.137113000
H       -1.406168000     -1.629859000      2.347428000
23
n4-hoo-aTS-4
C       -0.705293000     -0.753166000      0.038497000
H       -1.009018000      0.044563000      0.692347000
H       -0.419963000     -1.684181000      0.500887000
C       -0.614794000     -0.589010000     -1.456723000
H        0.421817000     -0.403982000     -1.758721000
H       -0.967492000     -1.495761000     -1.949042000
H       -1.238753000      0.241512000     -1.790373000
O        1.123335000     -0.095600000      0.313196000
O        3.179941000     -1.849671000     -0.048786000
H        2.385481000     -1.279526000      0.046033000
H        3.381295000     -2.057204000      0.866034000
O        0.155832000      2.356886000      0.335761000
H        0.575330000      1.484241000      0.134979000
H        0.687263000      2.984841000     -0.159825000
O       -2.824511000      2.098906000     -0.077397000
H       -1.871431000      2.188114000      0.055010000
H       -2.977617000      1.145326000     -0.042756000
O        3.319284000      1.109501000     -1.000972000
H        3.870917000      0.321368000     -1.019278000
H        2.543623000      0.760229000     -0.527562000
Cl      -2.880617000     -1.374249000      0.074749000
O        1.346871000     -0.078643000      1.756185000
H        1.103536000      0.834714000      1.966984000
23
n4-hoo-cTS-1
 C                 -2.33539000   -0.33902900   -0.26279500
 H                 -2.35330100   -1.05491600   -1.07971300
 H                 -2.20555600    0.68729200   -0.59546800
 C                 -1.64819700   -0.72888000    0.90565800
 H                 -0.18350300   -0.68021500    0.41400500
 H                 -1.64401700   -0.01532300    1.73196300
 H                 -1.78289100   -1.76229100    1.22675200
 O                  0.90349900   -0.58951100    0.19001300
 H                  3.13459900    1.33640900    0.73193800
 O                  2.35909500    1.49064900    1.29107400
 H                  1.85713000    0.66888100    1.12280500
 O                  0.25586800    2.50263800   -0.21639800
 H                  0.99885400    2.39002200    0.40794900
 H                 -0.52481500    2.50389100    0.34387200
 Cl                -4.48831200   -0.17065400   -0.13047800
 O                  0.93225300   -0.04021500   -1.15937600
 H                  0.58191700    0.86029400   -0.99362400
 O                  2.97297600   -2.35779100    0.21295100
 H                  3.00091800   -2.70130500    1.10800400
 H                  2.13695500   -1.84228500    0.19460200
 O                  3.86572600    0.17624000   -0.87845700
 H                  3.89910400   -0.72160800   -0.51794400
 H                  2.97208300    0.18363100   -1.25264500
23
n4-hoo-cTS-2
C       -1.679774000      0.668386000      0.013973000
C       -2.467145000     -0.498149000      0.093596000
H       -1.693684000      1.198227000     -0.940092000
H       -1.690007000      1.320802000      0.888940000
H       -0.255663000      0.004478000      0.010724000
H       -2.457052000     -1.030570000      1.041139000
H       -2.453642000     -1.152222000     -0.774300000
Cl      -4.615347000     -0.261090000      0.073747000
O        1.290567000      0.139085000     -1.254443000
O        0.782898000     -0.368721000      0.023485000
H        2.233670000     -0.122721000     -1.161658000
O        2.673383000      1.122655000      1.475084000
H        2.418789000      1.971836000      1.089816000
H        1.904211000      0.581813000      1.219880000
O        1.081446000      2.827583000     -0.381354000
H        1.125958000      1.970035000     -0.839843000
H        0.160887000      2.857294000     -0.106484000
O        2.038940000     -2.744742000      0.298270000
H        1.647505000     -3.413424000     -0.267239000
H        1.425997000     -1.982148000      0.216570000
O        3.845521000     -0.633225000     -0.465500000
H        3.744109000     -0.038876000      0.296810000
H        3.529303000     -1.488490000     -0.137717000
23
n4-hoo-cTS-3
C        1.987252000      0.908487000      0.931996000
C        2.407820000     -0.068404000      0.010046000
H        2.034546000      0.645484000      1.988761000
H        2.253720000      1.942703000      0.715016000
H        0.491181000      0.910839000      0.590447000
H        2.337698000      0.194523000     -1.042553000
H        2.131207000     -1.097029000      0.230236000
Cl       4.530212000     -0.528799000     -0.102536000
O       -0.777589000      2.047853000     -0.513751000
O       -0.607072000      0.893859000      0.368666000
H       -1.501086000      1.703833000     -1.072625000
O       -3.045006000      0.558366000      1.336959000
H       -3.272307000      1.135080000      2.068830000
H       -2.096138000      0.758706000      1.146849000
O       -1.015161000     -1.389976000     -1.004322000
H       -0.190812000     -1.773584000     -1.313470000
H       -0.737268000     -0.581145000     -0.512980000
O       -2.991384000      0.646561000     -1.615910000
H       -2.559110000     -0.210921000     -1.727923000
H       -3.384243000      0.578878000     -0.734939000
O       -3.212847000     -2.327288000      0.737081000
H       -3.263157000     -1.441048000      1.117367000
H       -2.435802000     -2.252233000      0.168054000
23
n4-hoo-cTS-4
C        1.484562000      1.247508000      0.031954000
H        1.844341000      2.274062000     -0.025246000
H        1.132317000      0.892094000     -0.935073000
C        0.622625000      0.962554000      1.140193000
H       -0.689740000      1.365068000      0.638221000
H        0.361800000     -0.091330000      1.254394000
H        0.904971000      1.423086000      2.088208000
O       -1.739503000      1.382395000      0.133650000
O       -3.040696000     -1.185927000      0.201706000
H       -2.795514000     -0.261810000      0.373950000
H       -2.361567000     -1.690539000      0.675095000
O        0.928482000     -2.021101000     -0.847402000
H        1.696613000     -1.473600000     -0.633224000
H        0.325176000     -1.415749000     -1.317156000
O       -0.740500000     -2.636763000      1.286976000
H       -0.100564000     -2.502046000      0.557820000
H       -0.303855000     -2.214771000      2.030687000
O       -1.158846000     -0.415259000     -1.905184000
H       -1.898057000     -0.955285000     -1.589292000
H       -1.299872000      0.377217000     -1.351954000
Cl       3.285964000      0.282452000     -0.017330000
O       -2.167381000      2.774594000      0.160758000
H       -1.973006000      3.028035000     -0.748734000
23
n4-ho-a'TS-1
 O                  1.45795000   -0.72616500   -1.51048500
 O                  2.85141600   -0.64003600   -1.11175200
 H                  1.14262400    0.22019800   -1.40726800
 H                  2.76236600   -0.68904600   -0.13631600
 O                  0.36327900    1.57599000   -0.98688400
 H                  0.18213600    2.21104100   -1.68833900
 O                  2.20290200   -0.67429500    1.60275800
 H                  1.84430800    0.22706800    1.67638100
 H                  1.42269400   -1.24589100    1.50853300
 O                  1.42080800    2.05409300    1.33607400
 H                  2.25415800    2.50468400    1.18442400
 H                  1.02807100    1.98381500    0.41751100
 O                  0.16489600   -2.30939700    0.50261900
 H                 -0.78223600   -2.11248800    0.44735200
 H                  0.52805300   -1.91798900   -0.31082900
 C                 -1.31356700    0.61025800   -0.41043200
 H                 -0.62954600    0.15988500    0.28488200
 H                 -1.35548500    0.22543100   -1.41374500
 Cl                -2.83697700   -0.96894900    0.16705200
 C                 -2.14895000    1.79251200    0.00745700
 H                 -2.39966400    1.71279000    1.06596000
 H                 -1.59997600    2.72253600   -0.15358100
 H                 -3.08379800    1.81194400   -0.55564200
23
n4-ho-a'TS-2
O       -1.582717000     -1.050904000      1.187964000
O       -2.776939000     -0.386893000      1.677419000
H       -0.900870000     -0.303807000      1.188729000
H       -3.097952000      0.039026000      0.854524000
O        0.174438000      0.832171000      1.003412000
H        0.318992000      1.204572000      1.881313000
O       -3.330275000      0.674829000     -0.845033000
H       -2.586646000      1.296859000     -0.947351000
H       -3.035766000     -0.111466000     -1.326895000
O       -1.019016000      2.239630000     -0.841043000
H       -0.965629000      3.169318000     -0.612167000
H       -0.534243000      1.773660000     -0.097099000
O       -2.128025000     -1.904742000     -1.352313000
H       -1.268163000     -2.072433000     -1.744087000
H       -1.911579000     -1.704010000     -0.415498000
C        1.965869000      0.240239000      0.369227000
H        2.065299000     -0.302577000      1.291410000
H        2.250943000      1.276164000      0.338236000
Cl       4.169109000     -0.268033000     -0.006781000
C        1.449041000     -0.440887000     -0.871398000
H        1.658774000     -1.510855000     -0.819130000
H        0.374706000     -0.277635000     -0.976167000
H        1.957206000     -0.044786000     -1.750963000
23
n4-ho-a'TS-3
C        1.504898000     -0.908241000     -0.552269000
C        1.904165000      0.317058000      0.228004000
H        1.903143000     -1.802022000     -0.068209000
H        0.419537000     -0.989816000     -0.637486000
H        1.931610000     -0.862807000     -1.554196000
H        2.142827000      0.250357000      1.273605000
H        2.015221000      1.262133000     -0.273311000
Cl       4.180546000      0.028644000     -0.090550000
O       -3.200172000     -0.923504000     -0.004362000
O       -2.558296000     -1.333628000     -1.239569000
H       -2.523334000     -1.189688000      0.656761000
H       -2.057616000     -0.520262000     -1.468231000
O       -1.128732000      0.999913000     -1.636026000
H       -1.772508000      1.704046000     -1.508455000
H       -0.612303000      1.041423000     -0.794271000
O        0.074055000      0.862897000      0.760928000
H        0.277631000      1.605395000      1.342079000
O       -1.145842000     -1.236458000      1.758090000
H       -0.647890000     -0.420163000      1.465837000
H       -0.517317000     -1.948643000      1.618362000
O       -2.898205000      1.907377000      0.635046000
H       -1.986194000      1.680502000      0.860769000
H       -3.238939000      1.036927000      0.378832000
23
n4-ho-c'TS-1
 O                  1.21741500   -0.33485400   -1.54602100
 O                  2.61159000   -0.67566500   -1.33165400
 H                  1.18338100    0.60246600   -1.23401000
 H                  2.55290800   -1.08503600   -0.44200000
 O                  0.89828100    2.15483900   -0.49140700
 H                  1.11761500    2.96397200   -0.96411000
 O                  2.08590400   -1.57863300    1.24307900
 H                  1.94000800   -0.68135400    1.58559300
 H                  1.19880200   -1.93282800    1.06969000
 O                  2.22895300    1.23660900    1.68457600
 H                  3.13805900    1.27771100    1.37864200
 H                  1.73886700    1.65863100    0.94099400
 O                 -0.28859000   -2.36565600   -0.09575600
 H                 -1.20559700   -2.08734700    0.02632200
 H                  0.06760900   -1.71576800   -0.72304700
 C                 -1.60593600    0.60903300   -0.12287700
 H                 -0.95652900    0.15862800    0.62435100
 H                 -1.40299200    0.23385200   -1.12466700
 Cl                -3.23854800   -0.58043000    0.25086700
 C                 -1.71119100    2.03062700   -0.03429200
 H                 -1.88261300    2.43691100    0.96403000
 H                 -0.24742100    2.19108100   -0.32022200
 H                 -2.31245000    2.51531900   -0.80583100
23
n4-ho-c'TS-2
C       -2.407013000      1.381882000      0.270489000
C       -2.717191000      0.047344000     -0.120356000
H       -2.438584000      1.580320000      1.343180000
H       -0.898026000      1.484225000     -0.124186000
H       -2.890401000      2.165856000     -0.317767000
H       -2.249773000     -0.734002000      0.478223000
H       -2.662603000     -0.153373000     -1.189761000
Cl      -4.669253000     -0.614561000      0.123438000
O        2.884368000     -1.578755000     -0.089773000
O        2.570577000     -1.501127000      1.322969000
H        1.995123000     -1.477873000     -0.500772000
H        2.460328000     -0.529073000      1.431730000
O        2.351893000      1.234349000      1.235057000
H        3.075919000      1.388071000      0.613423000
H        1.552491000      1.452655000      0.713950000
O        0.166621000      1.573123000     -0.440668000
H        0.156728000      2.342956000     -1.018720000
O        0.552046000     -0.953314000     -1.301886000
H        0.407349000     -0.005960000     -1.064212000
H       -0.286309000     -1.366391000     -1.077911000
O        4.427757000      0.628545000     -0.735380000
H        3.975717000     -0.213747000     -0.527055000
H        4.298464000      0.715944000     -1.681932000