Example: Single point COF5¶
#!/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 39.80070000 0.97580800
H 75.92730000 34.70460000 1.96327000
O 55.19501700 36.91940000 0.88909600
O 49.56896700 36.92589000 0.84604600
B 49.48857700 35.53006000 0.86504600
H 40.42870000 58.09420000 0.56339100
B 55.27218700 35.52326000 0.90899600
C 59.00711700 52.17899000 0.86629600
C 59.04785700 53.58514000 0.86421600
C 57.80988700 54.25318000 0.86022600
C 56.60809700 53.55963000 0.85949600
C 56.56719700 52.15338000 0.86069600
C 57.80535700 51.48538000 0.86332600
H 57.79264700 55.35543000 0.85847600
H 55.66239700 54.12617000 0.85664600
H 57.82246700 50.38306000 0.86407600
H 59.95285700 51.61260000 0.86954600
C 53.58504700 44.15720700 0.79794600
C 52.38754700 44.89542800 0.80012600
C 51.19013800 44.15705700 0.79609600
C 51.19012800 42.76949400 0.79519600
C 52.38764700 42.03134900 0.79957600
C 53.58506700 42.76958800 0.79849600
H 50.22683800 44.69324600 0.79534600
H 50.22696800 42.23324900 0.79376600
H 54.54837700 42.23353100 0.80019600
H 54.54856700 44.69300100 0.79887600
C 53.07549700 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 54.79632000 0.87646600
C 63.93142700 54.79457000 0.88762600
C 64.62753700 55.99678000 0.87479600
C 53.07861700 38.39862600 0.85042600
O 61.59174700 53.70139000 0.88401600
O 64.87851700 53.69739000 0.91024600
O 53.55523700 39.76748000 0.83267600
O 51.21616800 39.77018800 0.81591600
O 66.05060700 55.72183000 0.88909600
O 60.42455700 55.72832000 0.84604600
B 60.34416700 54.33249000 0.86504600
B 52.38665700 40.53503300 0.81349600
B 66.12777700 54.32569000 0.90899600
C 69.86270700 33.37656000 0.86629600
C 69.90344700 34.78271000 0.86421600
C 68.66547700 35.45075000 0.86022600
C 67.46368700 34.75720000 0.85949600
C 67.42278700 33.35095000 0.86069600
C 68.66094700 32.68295000 0.86332600
H 68.64823700 36.55300000 0.85847600
H 66.51798700 35.32374000 0.85664600
H 68.67805700 31.58063000 0.86407600
H 70.80844700 32.81017000 0.86954600
O 71.26400000 50.03360000 1.03673000
O 72.91110000 47.18950000 0.98032800
O 76.89000000 50.04140000 0.98492800
O 75.71790000 52.06540000 1.02473000
H 40.29530000 28.78780000 0.84401700
C 75.46720000 37.22760000 1.01793000
H 42.76340000 28.79140000 0.82026900
H 78.40770000 50.79390000 5.33228000
H 77.19540000 36.89190000 1.94043000
O 72.46180000 50.72530000 4.48101000
C 63.93108700 32.13247000 0.87506600
C 62.54136800 32.13039000 0.88854600
C 61.84825800 30.92654000 0.87776600
C 62.54475800 29.72404000 0.85291600
C 63.93384700 29.72610000 0.83951600
C 64.62727700 30.93054000 0.85087600
O 60.42428800 31.19793000 0.89359600
C 75.28060000 45.62040000 4.38754000
O 66.05030700 31.20576000 0.84179600
O 64.87824700 33.22976000 0.88159600
C 73.38110000 50.96600000 1.03168000
O 61.59134800 33.22494000 0.91129600
B 66.12749700 32.60182000 0.86106600
H 42.91950000 58.02730000 0.51287600
O 75.25020000 47.19280000 0.95804800
O 72.43100000 52.06060000 1.05443000
H 28.73060000 50.75160000 3.43629000
C 74.08320000 44.88200000 4.38351000
B 71.19975700 35.53006000 0.86504600
H 27.53310000 50.06030000 -0.00795049
B 39.82995800 33.28513000 4.35618600
C 37.29205800 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 33.92112000 4.32583600
C 74.58240000 39.12520000 4.42751000
O 41.07763800 33.91630000 4.35553600
B 61.54113800 33.28513000 4.35618600
B 45.61378700 33.29318000 4.30530600
C 74.77080000 50.96810000 1.01820000
C 59.00323800 36.13285000 4.36868600
C 57.76482800 35.46544000 4.36623600
C 57.80517800 34.05927000 4.36908600
C 59.00663800 33.36527000 4.36955600
C 60.24491800 34.03266000 4.36843600
C 60.20477800 35.43870000 4.37035600
H 56.85924800 33.49319000 4.36863600
H 58.98886800 32.26304000 4.36928600
H 61.15088800 36.00488000 4.37081600
H 59.02105200 37.23537000 4.36798600
H 63.20390000 29.47920000 4.28826000
C 52.19035700 37.88896000 4.29753600
C 52.88349700 36.68525000 4.32070600
C 54.27330700 36.68350000 4.33186600
C 54.96941700 37.88571000 4.31903600
H 65.67210000 29.48280000 4.26451000
O 51.93362700 35.59032000 4.32825600
O 55.22039700 35.58632000 4.35448600
C 74.08280000 44.92860000 0.94325800
C 73.88590000 37.92260000 4.44071000
O 56.39248700 37.61076000 4.33333600
O 50.76643700 37.61725000 4.29028600
B 50.68604700 36.22142000 4.30928600
C 74.57910000 36.71890000 4.46388000
B 56.46965700 36.21462000 4.35323600
C 60.20458700 52.87035000 4.31053600
C 60.24532700 54.27650000 4.30845600
C 59.00735700 54.94454000 4.30446600
C 57.80556700 54.25099000 4.30373600
C 57.76466700 52.84474000 4.30493600
C 59.00282700 52.17674000 4.30756600
H 58.99011700 56.04679000 4.30271600
H 56.85986700 54.81753000 4.30088600
H 59.01993700 51.07442000 4.30831600
H 61.15032700 52.30396000 4.31378600
C 54.78251700 44.84856700 4.24218600
C 53.58501700 45.58678800 4.24436600
C 52.38760800 44.84841700 4.24033600
C 52.38759800 43.46085400 4.23943600
C 53.58511700 42.72270900 4.24381600
C 54.78253700 43.46094800 4.24273600
H 51.42430800 45.38460600 4.23958600
H 51.42443800 42.92460900 4.23800600
H 55.74584700 42.92489100 4.24443600
H 55.74603700 45.38436100 4.24311600
C 54.27296700 51.62626000 4.31930600
C 52.88324800 51.62418000 4.33278600
C 52.19013800 50.42033000 4.32200600
C 52.88663800 49.21783000 4.29715600
C 54.27572700 49.21989000 4.28375600
C 54.96915700 50.42433000 4.29511600
O 50.76616800 50.69172000 4.33783600
O 52.41329800 47.84764500 4.28143600
O 56.39218700 50.69955000 4.28603600
O 55.22012700 52.72355000 4.32583600
O 54.75234700 47.85095500 4.25915600
O 51.93322800 52.71873000 4.35553600
B 72.39672800 52.08756000 4.35618600
B 56.46937700 52.09561000 4.30530600
B 53.58377700 47.08308500 4.25935600
C 69.85882800 54.93528000 4.36868600
C 68.62041800 54.26787000 4.36623600
C 68.66076800 52.86170000 4.36908600
C 69.86222800 52.16770000 4.36955600
C 71.10050800 52.83509000 4.36843600
C 71.06036800 54.24113000 4.37035600
H 67.71483800 52.29562000 4.36863600
H 69.84445800 51.06547000 4.36928600
H 72.00647800 54.80731000 4.37081600
H 69.87664200 56.03780000 4.36798600
C 52.88684800 39.09160300 4.28433600
C 63.04594700 56.69139000 4.29753600
C 63.73908700 55.48768000 4.32070600
C 65.12889700 55.48593000 4.33186600
C 65.82500700 56.68814000 4.31903600
C 54.27608700 39.08998600 4.29466600
O 62.78921700 54.39275000 4.32825600
O 66.07598700 54.38875000 4.35448600
O 54.75270700 40.45884000 4.27691600
O 52.41363800 40.46154800 4.26015600
O 67.24807700 56.41319000 4.33333600
O 61.62202700 56.41968000 4.29028600
B 61.54163700 55.02385000 4.30928600
B 53.58412700 41.22639300 4.25773600
B 67.32524700 55.01705000 4.35323600
C 71.06017700 34.06792000 4.31053600
C 71.10091700 35.47407000 4.30845600
C 69.86294700 36.14211000 4.30446600
C 68.66115700 35.44856000 4.30373600
C 68.62025700 34.04231000 4.30493600
C 69.85841700 33.37431000 4.30756600
H 69.84570700 37.24436000 4.30271600
H 67.71545700 36.01510000 4.30088600
H 69.87552700 32.27199000 4.30831600
H 72.00591700 33.50153000 4.31378600
O 72.43140000 34.93220000 1.02715000
H 43.96090000 29.48280000 4.26451000
C 74.08320000 43.49450000 4.38261000
C 72.68800000 49.76220000 1.02090000
O 74.10890000 47.88130000 4.42461000
O 75.71820000 34.92820000 1.05338000
O 78.08780000 50.73320000 4.42921000
O 72.91150000 39.80340000 0.95904800
O 76.89030000 36.95260000 1.03223000
O 71.26430000 36.95910000 0.98917800
C 65.12855700 32.82383000 4.31930600
C 63.73883800 32.82175000 4.33278600
C 63.04572800 31.61790000 4.32200600
C 63.74222800 30.41540000 4.29715600
C 65.13131700 30.41746000 4.28375600
C 65.82474700 31.62190000 4.29511600
O 61.62175800 31.88929000 4.33783600
C 73.38450000 48.55970000 0.99604800
O 67.24777700 31.89712000 4.28603600
O 66.07571700 33.92112000 4.32583600
C 74.77350000 48.56170000 0.98264800
O 62.78881800 33.91630000 4.35553600
B 67.32496700 33.29318000 4.30530600
B 74.08190000 40.56820000 0.95662800
C 63.85340000 57.31330000 0.57615000
H 78.39320000 37.58370000 5.38472000
H 61.92230000 58.22880000 0.41410100
C 75.28070000 42.75630000 4.38699000
B 72.39722700 36.22142000 4.30928600
H 44.11700000 58.71860000 3.95712000
C 75.46700000 49.76620000 0.99400800
H 64.29970000 58.27030000 0.34965600
H 77.21000000 50.10220000 1.88799000
H 77.12480000 53.00480000 3.56537000
C 76.47810000 43.49460000 4.38591000
H 30.01230000 52.97920000 3.45566000
H 28.81480000 52.28780000 0.01141710
H 73.11990000 45.41820000 4.38276000
H 73.12000000 42.95820000 4.38118000
C 40.92710000 57.14440000 0.68893000
C 42.31620000 57.14640000 0.67553000
H 63.11980000 58.92010000 3.85833000
H 77.44140000 42.95850000 4.38761000
H 65.49720000 58.96170000 3.79392000
B 74.08160000 46.42490000 0.95824800
H 28.81530000 34.66350000 1.79076000
H 30.01280000 35.35480000 5.23500000
C 42.12450000 57.83570000 4.13317000
C 43.51360000 57.83780000 4.11977000
C 75.96890000 36.71710000 4.47504000
C 76.66500000 37.91930000 4.46221000
O 73.62920000 35.62390000 4.47143000
O 76.91600000 35.61990000 4.49766000
O 74.10920000 40.49520000 4.40333000
O 78.08810000 37.64440000 4.47651000
O 72.46200000 37.65090000 4.43346000
C 75.97170000 39.12360000 4.43784000
C 76.47810000 44.88220000 4.38536000
O 76.44830000 40.49250000 4.42009000
O 76.91570000 52.75720000 4.46901000
C 62.46430000 57.31130000 0.58955000
H 77.44160000 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