#!/bin/sh $AMSBIN/ams << eor Task SinglePoint System Atoms B 38.63248800 32.59377000 0.91194600 C 36.09458800 35.44149000 0.92444600 C 34.85617800 34.77408000 0.92199600 C 34.89652800 33.36791000 0.92484600 C 36.09798800 32.67391000 0.92531600 C 37.33626800 33.34130000 0.92419600 C 37.29612800 34.74734000 0.92611600 H 33.95059800 32.80183000 0.92439600 H 36.08021800 31.57168000 0.92504600 H 38.24223800 35.31352000 0.92657600 H 36.11240200 36.54401000 0.92374600 C 29.28170700 37.19760000 0.85329600 C 29.97484700 35.99389000 0.87646600 C 31.36465700 35.99214000 0.88762600 C 32.06076700 37.19435000 0.87479600 O 29.02497700 34.89896000 0.88401600 O 32.31174700 34.89496000 0.91024600 O 33.48383700 36.91940000 0.88909600 O 27.85778700 36.92589000 0.84604600 B 33.56100700 35.52326000 0.90899600 C 37.29593700 52.17899000 0.86629600 C 37.33667700 53.58514000 0.86421600 C 36.09870700 54.25318000 0.86022600 C 34.89691700 53.55963000 0.85949600 C 34.85601700 52.15338000 0.86069600 C 36.09417700 51.48538000 0.86332600 H 36.08146700 55.35543000 0.85847600 H 33.95121700 54.12617000 0.85664600 H 36.11128700 50.38306000 0.86407600 H 38.24167700 51.61260000 0.86954600 C 31.87386700 44.15720700 0.79794600 C 30.67636700 44.89542800 0.80012600 C 29.47895800 44.15705700 0.79609600 C 29.47894800 42.76949400 0.79519600 C 30.67646700 42.03134900 0.79957600 C 31.87388700 42.76958800 0.79849600 H 28.51565800 44.69324600 0.79534600 H 28.51578800 42.23324900 0.79376600 H 32.83719700 42.23353100 0.80019600 H 32.83738700 44.69300100 0.79887600 C 31.36431700 50.93490000 0.87506600 C 29.97459800 50.93282000 0.88854600 C 29.28148800 49.72897000 0.87776600 C 29.97798800 48.52647000 0.85291600 C 31.36707700 48.52853000 0.83951600 C 32.06050700 49.73297000 0.85087600 O 27.85751800 50.00036000 0.89359600 O 29.50464800 47.15628500 0.83719600 O 33.48353700 50.00819000 0.84179600 O 32.31147700 52.03219000 0.88159600 O 31.84369700 47.15959500 0.81491600 O 29.02457800 52.02737000 0.91129600 B 49.48807800 51.39620000 0.91194600 B 33.56072700 51.40425000 0.86106600 B 30.67512700 46.39172500 0.81511600 C 46.95017800 54.24392000 0.92444600 C 45.71176800 53.57651000 0.92199600 C 45.75211800 52.17034000 0.92484600 C 46.95357800 51.47634000 0.92531600 C 48.19185800 52.14373000 0.92419600 C 48.15171800 53.54977000 0.92611600 H 44.80618800 51.60426000 0.92439600 H 46.93580800 50.37411000 0.92504600 H 49.09782800 54.11595000 0.92657600 H 46.96799200 55.34644000 0.92374600 C 29.97819800 38.40024300 0.84009600 C 40.13729700 56.00003000 0.85329600 C 40.83043700 54.79632000 0.87646600 C 42.22024700 54.79457000 0.88762600 C 42.91635700 55.99678000 0.87479600 C 31.36743700 38.39862600 0.85042600 O 39.88056700 53.70139000 0.88401600 O 43.16733700 53.69739000 0.91024600 O 31.84405700 39.76748000 0.83267600 O 29.50498800 39.77018800 0.81591600 O 44.33942700 55.72183000 0.88909600 O 38.71337700 55.72832000 0.84604600 B 38.63298700 54.33249000 0.86504600 B 30.67547700 40.53503300 0.81349600 B 44.41659700 54.32569000 0.90899600 C 48.15152700 33.37656000 0.86629600 C 48.19226700 34.78271000 0.86421600 C 46.95429700 35.45075000 0.86022600 C 45.75250700 34.75720000 0.85949600 C 45.71160700 33.35095000 0.86069600 C 46.94976700 32.68295000 0.86332600 H 46.93705700 36.55300000 0.85847600 H 44.80680700 35.32374000 0.85664600 H 46.96687700 31.58063000 0.86407600 H 49.09726700 32.81017000 0.86954600 H 41.62620000 58.78560000 4.00763000 B 75.27970000 41.26000000 4.40091000 O 76.44790000 47.88460000 4.40233000 C 72.88540000 44.19030000 0.93922800 C 72.88540000 42.80270000 0.93832800 C 74.08290000 42.06460000 0.94270800 O 73.62880000 52.75230000 4.49871000 C 72.68820000 37.23080000 0.99642800 C 73.38130000 36.02710000 1.01960000 C 75.28040000 42.80280000 0.94162800 C 42.21990700 32.13247000 0.87506600 C 40.83018800 32.13039000 0.88854600 C 40.13707800 30.92654000 0.87776600 C 40.83357800 29.72404000 0.85291600 C 42.22266700 29.72610000 0.83951600 C 42.91609700 30.93054000 0.85087600 O 38.71310800 31.19793000 0.89359600 H 71.92210000 44.72650000 0.93847800 O 44.33912700 31.20576000 0.84179600 O 43.16706700 33.22976000 0.88159600 H 71.92230000 42.26650000 0.93689800 O 39.88016800 33.22494000 0.91129600 B 60.34366800 32.59377000 0.91194600 B 44.41631700 32.60182000 0.86106600 C 63.66180000 58.00260000 4.03379000 C 57.80576800 35.44149000 0.92444600 C 56.56735800 34.77408000 0.92199600 C 56.60770800 33.36791000 0.92484600 C 57.80916800 32.67391000 0.92531600 C 59.04744800 33.34130000 0.92419600 C 59.00730800 34.74734000 0.92611600 H 55.66177800 32.80183000 0.92439600 H 57.79139800 31.57168000 0.92504600 H 59.95341800 35.31352000 0.92657600 H 57.82358200 36.54401000 0.92374600 C 65.05090000 58.00470000 4.02039000 C 50.99288700 37.19760000 0.85329600 C 51.68602700 35.99389000 0.87646600 C 53.07583700 35.99214000 0.88762600 C 53.77194700 37.19435000 0.87479600 C 76.66470000 50.45790000 4.43829000 O 50.73615700 34.89896000 0.88401600 O 54.02292700 34.89496000 0.91024600 O 75.25050000 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50.93490000 0.87506600 C 51.68577800 50.93282000 0.88854600 C 50.99266800 49.72897000 0.87776600 C 51.68916800 48.52647000 0.85291600 C 53.07825700 48.52853000 0.83951600 C 53.77168700 49.73297000 0.85087600 O 49.56869800 50.00036000 0.89359600 O 51.21582800 47.15628500 0.83719600 O 55.19471700 50.00819000 0.84179600 O 54.02265700 52.03219000 0.88159600 O 53.55487700 47.15959500 0.81491600 O 50.73575800 52.02737000 0.91129600 B 71.19925800 51.39620000 0.91194600 B 55.27190700 51.40425000 0.86106600 B 52.38630700 46.39172500 0.81511600 C 68.66135800 54.24392000 0.92444600 C 67.42294800 53.57651000 0.92199600 C 67.46329800 52.17034000 0.92484600 C 68.66475800 51.47634000 0.92531600 C 69.90303800 52.14373000 0.92419600 C 69.86289800 53.54977000 0.92611600 H 66.51736800 51.60426000 0.92439600 H 68.64698800 50.37411000 0.92504600 H 70.80900800 54.11595000 0.92657600 H 68.67917200 55.34644000 0.92374600 C 51.68937800 38.40024300 0.84009600 C 61.84847700 56.00003000 0.85329600 C 62.54161700 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36.13285000 4.36868600 C 36.05364800 35.46544000 4.36623600 C 36.09399800 34.05927000 4.36908600 C 37.29545800 33.36527000 4.36955600 C 38.53373800 34.03266000 4.36843600 C 38.49359800 35.43870000 4.37035600 H 35.14806800 33.49319000 4.36863600 H 37.27768800 32.26304000 4.36928600 H 39.43970800 36.00488000 4.37081600 H 37.30987200 37.23537000 4.36798600 C 30.47917700 37.88896000 4.29753600 C 31.17231700 36.68525000 4.32070600 C 32.56212700 36.68350000 4.33186600 C 33.25823700 37.88571000 4.31903600 O 30.22244700 35.59032000 4.32825600 O 33.50921700 35.58632000 4.35448600 O 34.68130700 37.61076000 4.33333600 O 29.05525700 37.61725000 4.29028600 B 34.75847700 36.21462000 4.35323600 C 38.49340700 52.87035000 4.31053600 C 38.53414700 54.27650000 4.30845600 C 37.29617700 54.94454000 4.30446600 C 36.09438700 54.25099000 4.30373600 C 36.05348700 52.84474000 4.30493600 C 37.29164700 52.17674000 4.30756600 H 37.27893700 56.04679000 4.30271600 H 35.14868700 54.81753000 4.30088600 H 37.30875700 51.07442000 4.30831600 H 39.43914700 52.30396000 4.31378600 C 33.07133700 44.84856700 4.24218600 C 31.87383700 45.58678800 4.24436600 C 30.67642800 44.84841700 4.24033600 C 30.67641800 43.46085400 4.23943600 C 31.87393700 42.72270900 4.24381600 C 33.07135700 43.46094800 4.24273600 H 29.71312800 45.38460600 4.23958600 H 29.71325800 42.92460900 4.23800600 H 34.03466700 42.92489100 4.24443600 H 34.03485700 45.38436100 4.24311600 C 32.56178700 51.62626000 4.31930600 C 31.17206800 51.62418000 4.33278600 C 30.47895800 50.42033000 4.32200600 C 31.17545800 49.21783000 4.29715600 C 32.56454700 49.21989000 4.28375600 C 33.25797700 50.42433000 4.29511600 O 29.05498800 50.69172000 4.33783600 O 30.70211800 47.84764500 4.28143600 O 34.68100700 50.69955000 4.28603600 O 33.50894700 52.72355000 4.32583600 O 33.04116700 47.85095500 4.25915600 O 30.22204800 52.71873000 4.35553600 B 50.68554800 52.08756000 4.35618600 B 34.75819700 52.09561000 4.30530600 B 31.87259700 47.08308500 4.25935600 C 48.14764800 54.93528000 4.36868600 C 46.90923800 54.26787000 4.36623600 C 46.94958800 52.86170000 4.36908600 C 48.15104800 52.16770000 4.36955600 C 49.38932800 52.83509000 4.36843600 C 49.34918800 54.24113000 4.37035600 H 46.00365800 52.29562000 4.36863600 H 48.13327800 51.06547000 4.36928600 H 50.29529800 54.80731000 4.37081600 H 48.16546200 56.03780000 4.36798600 C 31.17566800 39.09160300 4.28433600 C 41.33476700 56.69139000 4.29753600 C 42.02790700 55.48768000 4.32070600 C 43.41771700 55.48593000 4.33186600 C 44.11382700 56.68814000 4.31903600 C 32.56490700 39.08998600 4.29466600 O 41.07803700 54.39275000 4.32825600 O 44.36480700 54.38875000 4.35448600 O 33.04152700 40.45884000 4.27691600 O 30.70245800 40.46154800 4.26015600 O 45.53689700 56.41319000 4.33333600 O 39.91084700 56.41968000 4.29028600 B 39.83045700 55.02385000 4.30928600 B 31.87294700 41.22639300 4.25773600 B 45.61406700 55.01705000 4.35323600 C 49.34899700 34.06792000 4.31053600 C 49.38973700 35.47407000 4.30845600 C 48.15176700 36.14211000 4.30446600 C 46.94997700 35.44856000 4.30373600 C 46.90907700 34.04231000 4.30493600 C 48.14723700 33.37431000 4.30756600 H 48.13452700 37.24436000 4.30271600 H 46.00427700 36.01510000 4.30088600 H 48.16434700 32.27199000 4.30831600 H 50.29473700 33.50153000 4.31378600 H 77.12510000 35.39640000 5.40756000 H 75.92700000 52.31300000 0.12108900 H 76.24370000 42.26670000 0.94332800 H 27.54810000 36.86590000 -0.06063940 H 28.74550000 37.55730000 3.38360000 H 76.24390000 44.72620000 0.94200800 H 41.49270000 29.47920000 4.28826000 B 75.27940000 47.11670000 4.40253000 H 62.00640000 28.78780000 0.84401700 H 64.47460000 28.79140000 0.82026900 C 43.41737700 32.82383000 4.31930600 C 42.02765800 32.82175000 4.33278600 C 41.33454800 31.61790000 4.32200600 C 42.03104800 30.41540000 4.29715600 C 43.42013700 30.41746000 4.28375600 C 44.11356700 31.62190000 4.29511600 O 39.91057800 31.88929000 4.33783600 C 75.28030000 44.19040000 0.94107800 O 45.53659700 31.89712000 4.28603600 O 44.36453700 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45.41800000 4.38629000 C 75.96860000 51.65990000 4.46248000 C 74.57880000 51.65780000 4.47596000 C 73.38470000 38.43350000 0.98322800 C 73.88570000 50.45390000 4.46518000 C 74.58220000 49.25140000 4.44033000 C 74.77390000 38.43180000 0.99355800 C 75.97130000 49.25350000 4.42693000 C 74.77110000 36.02540000 1.03076000 End End Engine DFTB Model SCC-DFTB ResourcesDir DFTB.org/matsci-0-3 SCC Iterations 200 End DispersionCorrection UFF EndEngine eor