c8 n-alkane all-trans mp2/vtz C 0.4419364699 -0.6201930287 0.0000000000 C -0.4419364699 0.6201930287 0.0000000000 H -1.0972005331 0.5963340874 0.8754771384 H 1.0972005331 -0.5963340874 -0.8754771384 H -1.0972005331 0.5963340874 -0.8754771384 H 1.0972005331 -0.5963340874 0.8754771384 C 0.3500410560 1.9208613544 0.0000000000 C -0.3500410560 -1.9208613544 0.0000000000 H 1.0055486349 1.9450494955 0.8754071298 H -1.0055486349 -1.9450494955 -0.8754071298 H 1.0055486349 1.9450494955 -0.8754071298 H -1.0055486349 -1.9450494955 0.8754071298 C -0.5324834907 3.1620985364 0.0000000000 C 0.5324834907 -3.1620985364 0.0000000000 H -1.1864143468 3.1360988730 -0.8746087226 H 1.1864143468 -3.1360988730 0.8746087226 H -1.1864143468 3.1360988730 0.8746087226 H 1.1864143468 -3.1360988730 -0.8746087226 C 0.2759781663 4.4529279755 0.0000000000 C -0.2759781663 -4.4529279755 0.0000000000 H 0.9171145792 4.5073104916 0.8797333088 H -0.9171145792 -4.5073104916 -0.8797333088 H 0.9171145792 4.5073104916 -0.8797333088 H -0.9171145792 -4.5073104916 0.8797333088 H 0.3671153250 -5.3316378285 0.0000000000 H -0.3671153250 5.3316378285 0.0000000000 c8 n-alkane bowl G+G+TG+G+ mp2/vtz C -0.6421415778 -0.4108828617 -0.8329821083 C 0.6421415778 0.4108828617 -0.8329821083 H 1.2152076294 0.2069368468 0.0735544650 H -1.2152076294 -0.2069368468 0.0735544650 H -0.1054696331 -1.2329570506 1.8007062493 H 0.1054696331 1.2329570506 1.8007062493 H 1.2695984876 0.0842810324 -1.6670050534 H -1.2695984876 -0.0842810324 -1.6670050534 C 0.3996559162 1.9142036771 -0.9598286499 C -0.3996559162 -1.9142036771 -0.9598286499 C 0.4789640205 -2.5091284236 0.1393987479 C -0.4789640205 2.5091284236 0.1393987479 H -1.4845114438 2.0897261611 0.0769050868 H 1.4845114438 -2.0897261611 0.0769050868 C -0.0814543621 -2.2901801779 1.5396098921 C 0.0814543621 2.2901801779 1.5396098921 H -0.0599105207 2.1155753458 -1.9307950075 H 0.0599105207 -2.1155753458 -1.9307950075 H -1.3623316122 -2.4321257573 -0.9581832369 H 1.3623316122 2.4321257573 -0.9581832369 H -1.1005272557 -2.6718294290 1.6127322492 H 1.1005272557 2.6718294290 1.6127322492 H -0.5209816957 2.7997661337 2.2901236120 H 0.5209816957 -2.7997661337 2.2901236120 H -0.5851766664 3.5799591733 -0.0422717162 H 0.5851766664 -3.5799591733 -0.0422717162 c10 n-alkane all-trans mp2/vtz C 0.4042988700 -0.6453365151 0.0000000000 C -0.4042988700 0.6453365151 0.0000000000 H -1.0597869704 0.6606192857 0.8755085479 H 1.0597869704 -0.6606192857 -0.8755085479 H -1.0597869704 0.6606192857 -0.8755085479 H 1.0597869704 -0.6606192857 0.8755085479 C 0.4637229674 1.8968479847 0.0000000000 C -0.4637229674 -1.8968479847 0.0000000000 H 1.1192409433 1.8812648651 0.8754877929 H -1.1192409433 -1.8812648651 -0.8754877929 H 1.1192409433 1.8812648651 -0.8754877929 H -1.1192409433 -1.8812648651 0.8754877929 C 0.3447639396 -3.1873260044 0.0000000000 C -0.3447639396 3.1873260044 0.0000000000 H 1.0005172434 -3.2031267318 -0.8754138565 H -1.0005172434 3.2031267318 0.8754138565 H 1.0005172434 -3.2031267318 0.8754138565 H -1.0005172434 3.2031267318 -0.8754138565 C -0.5217885797 -4.4397555201 0.0000000000 C 0.5217885797 4.4397555201 0.0000000000 H -1.1759980971 -4.4221868900 0.8746162402 H 1.1759980971 4.4221868900 -0.8746162402 H -1.1759980971 -4.4221868900 -0.8746162402 H 1.1759980971 4.4221868900 0.8746162402 C 0.3032452222 -5.7200835751 0.0000000000 C -0.3032452222 5.7200835751 0.0000000000 H -0.9450499662 5.7662094176 -0.8797282818 H 0.9450499662 -5.7662094176 0.8797282818 H -0.9450499662 5.7662094176 0.8797282818 H 0.9450499662 -5.7662094176 -0.8797282818 H 0.3283978022 6.6070690420 0.0000000000 H -0.3283978022 -6.6070690420 0.0000000000 c10 n-alkane hairpin mp2/vtz H 1.2330146892 0.0683613143 -0.4743649787 H -1.2330146892 -0.0683613143 -0.4743649787 C -0.6823572046 -0.3396143458 -1.3772218396 C 0.6823572046 0.3396143458 -1.3772218396 H -0.2219800037 -1.1768025990 1.2278117411 H 0.2219800037 1.1768025990 1.2278117411 C 0.2968818178 2.2456446666 1.0195162242 C -0.2968818178 -2.2456446666 1.0195162242 C 0.6017514284 1.8615247964 -1.4902947390 C -0.6017514284 -1.8615247964 -1.4902947390 C -0.2125767692 2.5349386524 -0.3869863063 C 0.2125767692 -2.5349386524 -0.3869863063 H 1.2683076336 -0.0457938523 -2.2164315199 H -1.2683076336 0.0457938523 -2.2164315199 H -1.2600370669 2.2318198995 -0.4577121430 H 1.2600370669 -2.2318198995 -0.4577121430 H -1.3592248220 -2.4969982520 1.0755610383 H 1.3592248220 2.4969982520 1.0755610383 H 1.6140043285 2.2739266527 -1.4824731223 H -1.6140043285 -2.2739266527 -1.4824731223 H 0.1689235064 2.1201556315 -2.4600598731 H -0.1689235064 -2.1201556315 -2.4600598731 C 0.4748359701 -3.0202661670 2.0799320575 C -0.4748359701 3.0202661670 2.0799320575 H -0.1989665638 3.6157880273 -0.5494715117 H 0.1989665638 -3.6157880273 -0.5494715117 H 1.5348540213 -2.7680550542 2.0456356444 H -1.5348540213 2.7680550542 2.0456356444 H -0.1115753836 2.8023943003 3.0831947401 H 0.1115753836 -2.8023943003 3.0831947401 H 0.3858321546 -4.0942937304 1.9168773779 H -0.3858321546 4.0942937304 1.9168773779 c12 n-alkane all-trans mp2/vtz C -0.4297999067 0.6286503755 0.0000000000 C 0.4297999067 -0.6286503755 0.0000000000 H -1.0853510954 0.6177066475 -0.8755654709 H 1.0853510954 -0.6177066475 0.8755654709 H -1.0853510954 0.6177066475 0.8755654709 H 1.0853510954 -0.6177066475 -0.8755654709 C 0.3874131352 1.9138912475 0.0000000000 C -0.3874131352 -1.9138912475 0.0000000000 H 1.0429710658 1.9247373952 -0.8755487747 H -1.0429710658 -1.9247373952 0.8755487747 H 1.0429710658 1.9247373952 0.8755487747 H -1.0429710658 -1.9247373952 -0.8755487747 C -0.4722029391 3.1711710347 0.0000000000 C 0.4722029391 -3.1711710347 0.0000000000 H -1.1277272672 3.1600502006 0.8755591680 H 1.1277272672 -3.1600502006 -0.8755591680 H -1.1277272672 3.1600502006 -0.8755591680 H 1.1277272672 -3.1600502006 0.8755591680 C 0.3447348318 4.4562707644 0.0000000000 C -0.3447348318 -4.4562707644 0.0000000000 H 1.0005015978 4.4677459504 -0.8755162267 H -1.0005015978 -4.4677459504 0.8755162267 H 1.0005015978 4.4677459504 0.8755162267 H -1.0005015978 -4.4677459504 -0.8755162267 C -0.5141425431 5.7140786277 0.0000000000 C 0.5141425431 -5.7140786277 0.0000000000 H 1.1685172008 -5.7001577917 0.8745537071 H -1.1685172008 5.7001577917 -0.8745537071 H 1.1685172008 -5.7001577917 -0.8745537071 H -1.1685172008 5.7001577917 0.8745537071 C 0.3176825463 6.9897785098 0.0000000000 C -0.3176825463 -6.9897785098 0.0000000000 H -0.9596625611 -7.0327848081 0.8797369028 H 0.9596625611 7.0327848081 -0.8797369028 H -0.9596625611 -7.0327848081 -0.8797369028 H 0.9596625611 7.0327848081 0.8797369028 H 0.3094289837 -7.8799357661 0.0000000000 H -0.3094289837 7.8799357661 0.0000000000 c12 n-alkane hairpin mp2/vtz H -0.2332213761 -1.1230407565 0.6063125587 H 0.2332213761 1.1230407565 0.6063125587 H 1.2372147048 0.0655005409 -1.1031361678 H -1.2372147048 -0.0655005409 -1.1031361678 C -0.6801937314 -0.3436055225 -1.9999203089 C 0.6801937314 0.3436055225 -1.9999203089 C 0.2930002373 2.1989290992 0.4238455507 C -0.2930002373 -2.1989290992 0.4238455507 C -0.2216921869 2.5180001632 -0.9739823492 C 0.2216921869 -2.5180001632 -0.9739823492 H -1.2682733155 2.2133440797 -1.0487817711 H 1.2682733155 -2.2133440797 -1.0487817711 H 1.3533830592 2.4625968825 0.4901217516 H -1.3533830592 -2.4625968825 0.4901217516 C -0.5904452188 -1.8663844319 -2.0925373390 C 0.5904452188 1.8663844319 -2.0925373390 H -1.2639684605 0.0289684631 -2.8463928882 H 1.2639684605 -0.0289684631 -2.8463928882 C -0.4772581335 2.9218026095 1.5213253826 C 0.4772581335 -2.9218026095 1.5213253826 H -1.5377527107 2.6734595546 1.4348650251 H 1.5377527107 -2.6734595546 1.4348650251 H 0.0783441140 -1.4932475449 3.0974605305 H -0.0783441140 1.4932475449 3.0974605305 H -1.6005148946 -2.2842038588 -2.0847778012 H 1.6005148946 2.2842038588 -2.0847778012 H 0.1502095541 2.1366696216 -3.0558161490 H -0.1502095541 -2.1366696216 -3.0558161490 H -0.2109516561 3.6016980136 -1.1158843026 H 0.2109516561 -3.6016980136 -1.1158843026 C 0.0218723819 2.5634506360 2.9149388163 C -0.0218723819 -2.5634506360 2.9149388163 H 0.3994643936 -4.0001776612 1.3656160059 H -0.3994643936 4.0001776612 1.3656160059 H 1.0751313107 2.8206379413 3.0271383806 H -1.0751313107 -2.8206379413 3.0271383806 H 0.5349916056 -3.0875936663 3.6900953350 H -0.5349916056 3.0875936663 3.6900953350 c14 n-alkane all-trans mp2/vtz C -0.4114132706 -0.6408309863 0.0000000000 C 0.4114132706 0.6408309863 0.0000000000 H -1.0670376059 -0.6488912936 0.8755118668 H 1.0670376059 0.6488912936 -0.8755118668 H -1.0670376059 -0.6488912936 -0.8755118668 H 1.0670376059 0.6488912936 0.8755118668 C 0.4427115624 -1.9018484233 0.0000000000 C -0.4427115624 1.9018484233 0.0000000000 H 1.0983309583 -1.8937623346 0.8755117946 H -1.0983309583 1.8937623346 -0.8755117946 H 1.0983309583 -1.8937623346 -0.8755117946 H -1.0983309583 1.8937623346 0.8755117946 C -0.3801478186 -3.1834748987 0.0000000000 C 0.3801478186 3.1834748987 0.0000000000 H -1.0357712089 -3.1914536423 -0.8754976132 H 1.0357712089 3.1914536423 0.8754976132 H -1.0357712089 -3.1914536423 0.8754976132 H 1.0357712089 3.1914536423 -0.8754976132 C 0.4739271322 -4.4445126734 0.0000000000 C -0.4739271322 4.4445126734 0.0000000000 H -1.1295594179 4.4362870805 0.8754846177 H 1.1295594179 -4.4362870805 -0.8754846177 H -1.1295594179 4.4362870805 -0.8754846177 H 1.1295594179 -4.4362870805 0.8754846177 C -0.3486699865 -5.7259700557 0.0000000000 C 0.3486699865 5.7259700557 0.0000000000 H -1.0046567515 -5.7345563035 0.8753638036 H 1.0046567515 5.7345563035 -0.8753638036 H -1.0046567515 -5.7345563035 -0.8753638036 H 1.0046567515 5.7345563035 0.8753638036 C 0.5045696366 -6.9875826977 0.0000000000 C -0.5045696366 6.9875826977 0.0000000000 H 1.1589801189 -6.9766450795 0.8745492993 H -1.1589801189 6.9766450795 -0.8745492993 H 1.1589801189 -6.9766450795 -0.8745492993 H -1.1589801189 6.9766450795 0.8745492993 C 0.3331238880 8.2594853830 0.0000000000 C -0.3331238880 -8.2594853830 0.0000000000 H -0.9753785997 -8.2994614652 0.8796655484 H 0.9753785997 8.2994614652 -0.8796655484 H -0.9753785997 -8.2994614652 -0.8796655484 H 0.9753785997 8.2994614652 0.8796655484 H 0.2897934550 -9.1525719122 0.0000000000 H -0.2897934550 9.1525719122 0.0000000000 c14 n-alkane hairpin mp2/vtz H -0.7489577564 -0.8539083891 -0.2693538638 H 0.7489577564 0.8539083891 -0.2693538638 C -0.4186956319 -1.8939466054 -0.2197234434 C 0.4186956319 1.8939466054 -0.2197234434 H -1.2995989722 -0.2466585298 -2.2084155652 H 1.2995989722 0.2466585298 -2.2084155652 H -1.0012226748 -0.7273143239 2.1871763603 H 1.0012226748 0.7273143239 2.1871763603 H 1.1560647599 -1.5211992088 1.1892126530 H -1.1560647599 1.5211992088 1.1892126530 C -0.2414149067 2.1203049633 1.1339974183 C 0.2414149067 -2.1203049633 1.1339974183 C -0.5730464755 -0.5051615229 -2.9787047668 C 0.5730464755 0.5051615229 -2.9787047668 H 1.3223497782 2.5067754634 -0.2957076927 H -1.3223497782 -2.5067754634 -0.2957076927 H -1.4248173030 1.6243115012 -1.2812759269 H 1.4248173030 -1.6243115012 -1.2812759269 C 0.5064162803 -2.2062569655 -1.3905386847 C -0.5064162803 2.2062569655 -1.3905386847 C -0.6638783866 -1.7599230017 2.3047607932 C 0.6638783866 1.7599230017 2.3047607932 C -0.1176112524 -1.9485204988 -2.7637347250 C 0.1176112524 1.9485204988 -2.7637347250 H 1.5611622660 2.3822019825 2.2693990230 H -1.5611622660 -2.3822019825 2.2693990230 H 1.1078148676 0.4312692424 -3.9285373463 H -1.1078148676 -0.4312692424 -3.9285373463 H 0.5541504589 -3.1648604832 1.2228493420 H -0.5541504589 3.1648604832 1.2228493420 H 0.8088529758 -3.2547910316 -1.3305241016 H -0.8088529758 3.2547910316 -1.3305241016 H -0.9752272920 -2.6146703714 -2.8884125746 H 0.9752272920 2.6146703714 -2.8884125746 H 0.6013800117 -2.2199220962 -3.5412108620 H -0.6013800117 2.2199220962 -3.5412108620 H 0.9069947261 -1.2836954453 3.7151569777 H -0.9069947261 1.2836954453 3.7151569777 C -0.0261834916 1.9231609611 3.6522375812 C 0.0261834916 -1.9231609611 3.6522375812 H 0.6343864998 1.6619836045 4.4779135318 H -0.6343864998 -1.6619836045 4.4779135318 H 0.3536668318 -2.9526622148 3.7978162929 H -0.3536668318 2.9526622148 3.7978162929 c16 n-alkane all-trans mp2/vtz C 0.4252215724 -0.6317565988 0.0000000000 C -0.4252215724 0.6317565988 0.0000000000 H 1.0808274118 -0.6255802793 -0.8755695516 H -1.0808274118 0.6255802793 0.8755695516 H 1.0808274118 -0.6255802793 0.8755695516 H -1.0808274118 0.6255802793 -0.8755695516 C -0.4012770727 -1.9110570354 0.0000000000 C 0.4012770727 1.9110570354 0.0000000000 H -1.0568857729 -1.9172098490 -0.8755663487 H 1.0568857729 1.9172098490 0.8755663487 H -1.0568857729 -1.9172098490 0.8755663487 H 1.0568857729 1.9172098490 -0.8755663487 C 0.4491645071 -3.1745624671 0.0000000000 C -0.4491645071 3.1745624671 0.0000000000 H 1.1047791481 -3.1683543415 0.8755565396 H -1.1047791481 3.1683543415 -0.8755565396 H 1.1047791481 -3.1683543415 -0.8755565396 H -1.1047791481 3.1683543415 0.8755565396 C 0.3773458550 4.4538342301 0.0000000000 C -0.3773458550 -4.4538342301 0.0000000000 H -1.0329725838 -4.4599157559 0.8755347601 H 1.0329725838 4.4599157559 -0.8755347601 H -1.0329725838 -4.4599157559 -0.8755347601 H 1.0329725838 4.4599157559 0.8755347601 C 0.4730952709 -5.7173219225 0.0000000000 C -0.4730952709 5.7173219225 0.0000000000 H -1.1286979198 5.7109638538 -0.8755420929 H 1.1286979198 -5.7109638538 0.8755420929 H -1.1286979198 5.7109638538 0.8755420929 H 1.1286979198 -5.7109638538 -0.8755420929 C -0.3531757850 -6.9964270595 0.0000000000 C 0.3531757850 6.9964270595 0.0000000000 H 1.0090369408 7.0030931181 -0.8754929837 H -1.0090369408 -7.0030931181 0.8754929837 H 1.0090369408 7.0030931181 0.8754929837 H -1.0090369408 -7.0030931181 -0.8754929837 C -0.4964517222 8.2605052245 0.0000000000 C 0.4964517222 -8.2605052245 0.0000000000 H 1.1508921155 -8.2513504138 -0.8745621764 H -1.1508921155 8.2513504138 0.8745621764 H 1.1508921155 -8.2513504138 0.8745621764 H -1.1508921155 8.2513504138 -0.8745621764 C 0.3447649800 9.5300511647 0.0000000000 C -0.3447649800 -9.5300511647 0.0000000000 H -0.9870412302 -9.5682931381 0.8797402348 H 0.9870412302 9.5682931381 -0.8797402348 H -0.9870412302 -9.5682931381 -0.8797402348 H 0.9870412302 9.5682931381 0.8797402348 H 0.2757004966 -10.4248600835 0.0000000000 H -0.2757004966 10.4248600835 0.0000000000 c16 n-alkane hairpin mp2/vtz H -0.6847282504 -0.9007404583 -0.8644864968 H 0.6847282504 0.9007404583 -0.8644864968 H -0.9022165986 -0.8299308501 1.6367401129 H 0.9022165986 0.8299308501 1.6367401129 C -0.3076888967 -1.9253139585 -0.8276816809 C 0.3076888967 1.9253139585 -0.8276816809 H -1.2628931554 1.4851902876 0.5665644437 H 1.2628931554 -1.4851902876 0.5665644437 C -0.3835540186 2.1351590907 0.5131890929 C 0.3835540186 -2.1351590907 0.5131890929 C 0.5203567074 1.8532631221 1.7058130918 C -0.5203567074 -1.8532631221 1.7058130918 H -1.2836595761 -0.3045384132 -2.8048340544 H 1.2836595761 0.3045384132 -2.8048340544 H -1.1836003264 -2.5780327113 -0.8956099998 H 1.1836003264 2.5780327113 -0.8956099998 H -1.5099066743 1.5711183063 -1.9095902729 H 1.5099066743 -1.5711183063 -1.9095902729 C -0.6151602281 2.1898847844 -2.0120315356 C 0.6151602281 -2.1898847844 -2.0120315356 H -1.3937564556 -2.5107720853 1.6623770504 H 1.3937564556 2.5107720853 1.6623770504 C -0.5513851821 -0.5284757815 -3.5805918611 C 0.5513851821 0.5284757815 -3.5805918611 H -0.7570008403 3.1614952968 0.5762987295 H 0.7570008403 -3.1614952968 0.5762987295 C 0.0345637375 1.9524092190 -3.3765682970 C -0.0345637375 -1.9524092190 -3.3765682970 H 1.0506939608 -1.3747096347 3.0843283381 H -1.0506939608 1.3747096347 3.0843283381 C -0.1833205329 2.0381587511 3.0437069196 C 0.1833205329 -2.0381587511 3.0437069196 H -0.9621696161 3.2251149923 -1.9619231057 H 0.9621696161 -3.2251149923 -1.9619231057 H -1.1205200628 -0.7506166235 4.1971693453 H 1.1205200628 0.7506166235 4.1971693453 H 0.8645856553 2.6536266128 -3.4953631436 H -0.8645856553 -2.6536266128 -3.4953631436 H -1.0935904633 -0.4721062652 -4.5274683766 H 1.0935904633 0.4721062652 -4.5274683766 C 0.7311827959 1.7679397968 4.2310643840 C -0.7311827959 -1.7679397968 4.2310643840 H 0.5740110779 -3.0567442423 3.1040187192 H -0.5740110779 3.0567442423 3.1040187192 H -0.6869184264 2.1900016030 -4.1628075172 H 0.6869184264 -2.1900016030 -4.1628075172 H -1.5824161726 -2.4487940323 4.2248905065 H 1.5824161726 2.4487940323 4.2248905065 H 0.2090831947 1.8932297708 5.1786537315 H -0.2090831947 -1.8932297708 5.1786537315 c18 n-alkane all-trans mp2/vtz C 0.4144973856 0.6388413143 0.0000000000 C -0.4144973856 -0.6388413143 0.0000000000 H 1.0701063813 0.6437300940 0.8755731630 H -1.0701063813 -0.6437300940 -0.8755731630 H 1.0701063813 0.6437300940 -0.8755731630 H -1.0701063813 -0.6437300940 0.8755731630 C -0.4334714865 1.9040107323 0.0000000000 C 0.4334714865 -1.9040107323 0.0000000000 H -1.0890806707 1.8991096634 0.8755719994 H 1.0890806707 -1.8991096634 -0.8755719994 H -1.0890806707 1.8991096634 -0.8755719994 H 1.0890806707 -1.8991096634 0.8755719994 C 0.3955265395 3.1816874688 0.0000000000 C -0.3955265395 -3.1816874688 0.0000000000 H 1.0511417010 3.1865536979 -0.8755662067 H -1.0511417010 -3.1865536979 0.8755662067 H 1.0511417010 3.1865536979 0.8755662067 H -1.0511417010 -3.1865536979 -0.8755662067 C -0.4524312917 4.4468557994 0.0000000000 C 0.4524312917 -4.4468557994 0.0000000000 H -1.1080503623 4.4419348648 -0.8755582968 H 1.1080503623 -4.4419348648 0.8755582968 H -1.1080503623 4.4419348648 0.8755582968 H 1.1080503623 -4.4419348648 -0.8755582968 C 0.3766008787 5.7244906001 0.0000000000 C -0.3766008787 -5.7244906001 0.0000000000 H 1.0322362971 5.7292716373 0.8755331877 H -1.0322362971 -5.7292716373 -0.8755331877 H 1.0322362971 5.7292716373 -0.8755331877 H -1.0322362971 -5.7292716373 0.8755331877 C -0.4713302963 6.9896614416 0.0000000000 C 0.4713302963 -6.9896614416 0.0000000000 H -1.1269382507 6.9846068861 0.8755436830 H 1.1269382507 -6.9846068861 -0.8755436830 H -1.1269382507 6.9846068861 -0.8755436830 H 1.1269382507 -6.9846068861 0.8755436830 C -0.3574910931 -8.2671136850 0.0000000000 C 0.3574910931 8.2671136850 0.0000000000 H 1.0133599057 8.2724676792 -0.8754927384 H -1.0133599057 -8.2724676792 0.8754927384 H 1.0133599057 8.2724676792 0.8754927384 H -1.0133599057 -8.2724676792 -0.8754927384 C -0.4896016986 9.5328880649 0.0000000000 C 0.4896016986 -9.5328880649 0.0000000000 H -1.1440569970 9.5250510018 0.8745612473 H 1.1440569970 -9.5250510018 -0.8745612473 H -1.1440569970 9.5250510018 -0.8745612473 H 1.1440569970 -9.5250510018 0.8745612473 C 0.3541636527 10.8007360972 0.0000000000 C -0.3541636527 -10.8007360972 0.0000000000 H -0.9965144564 -10.8376831696 0.8797381911 H 0.9965144564 10.8376831696 -0.8797381911 H -0.9965144564 -10.8376831696 -0.8797381911 H 0.9965144564 10.8376831696 0.8797381911 H 0.2645016921 -11.6967892718 0.0000000000 H -0.2645016921 11.6967892718 0.0000000000 c18 n-alkane hairpin mp2/vtz H -0.7137491189 -0.8744588070 -1.4855276704 H 0.7137491189 0.8744588070 -1.4855276704 H -0.9131735272 -0.7905035725 1.0077681419 H 0.9131735272 0.7905035725 1.0077681419 C -0.5842026741 -1.8316391298 1.0820954962 C 0.5842026741 1.8316391298 1.0820954962 C -0.3929294392 -1.9180765273 -1.4515634236 C 0.3929294392 1.9180765273 -1.4515634236 C -0.2953945356 2.1652484814 -0.1155206852 C 0.2953945356 -2.1652484814 -0.1155206852 H 1.2089554371 -1.5637257644 -0.0683601095 H -1.2089554371 1.5637257644 -0.0683601095 H -1.4902286195 -2.4438535672 1.0491845163 H 1.4902286195 2.4438535672 1.0491845163 H 1.3036917952 2.5219414304 -1.5126997102 H -1.3036917952 -2.5219414304 -1.5126997102 H -1.2940778922 -0.2387134906 -3.4136994074 H 1.2940778922 0.2387134906 -3.4136994074 C -0.5051868941 2.2301179143 -2.6433388618 C 0.5051868941 -2.2301179143 -2.6433388618 C 0.1187433626 -2.0422804792 2.4163442779 C -0.1187433626 2.0422804792 2.4163442779 H 1.4339935003 -1.6631128540 -2.5444339894 H -1.4339935003 1.6631128540 -2.5444339894 H 1.0265355410 -1.4317815091 2.4458782829 H -1.0265355410 1.4317815091 2.4458782829 H 0.6132820951 -3.2102119978 -0.0542641477 H -0.6132820951 3.2102119978 -0.0542641477 H -1.0957496362 -0.6682029357 3.5270459380 H 1.0957496362 0.6682029357 3.5270459380 C 0.5790596064 0.4977469313 -4.1946353690 C -0.5790596064 -0.4977469313 -4.1946353690 C -0.7556247116 -1.7022521926 3.6159715086 C 0.7556247116 1.7022521926 3.6159715086 C 0.1391275777 1.9488835509 -4.0021658625 C -0.1391275777 -1.9488835509 -4.0021658625 H 0.7935584662 -3.2834795840 -2.6004528690 H -0.7935584662 3.2834795840 -2.6004528690 H -0.4482270002 3.0828821811 2.4920703797 H 0.4482270002 -3.0828821811 2.4920703797 H -1.6534418257 -2.3243993002 3.5916907143 H 1.6534418257 2.3243993002 3.5916907143 H 1.0067489531 2.6030580412 -4.1205959844 H -1.0067489531 -2.6030580412 -4.1205959844 H 1.1223844570 0.4066906093 -5.1382411584 H -1.1223844570 -0.4066906093 -5.1382411584 H 0.5638374962 -2.2201930099 -4.7942414193 H -0.5638374962 2.2201930099 -4.7942414193 C -0.0325028056 -1.8941401818 4.9422863622 C 0.0325028056 1.8941401818 4.9422863622 H 0.8546641945 -1.2628409920 4.9951702747 H -0.8546641945 1.2628409920 4.9951702747 H -0.6701604772 -1.6436996266 5.7889803578 H 0.6701604772 1.6436996266 5.7889803578 H 0.2902556523 -2.9286814938 5.0601970465 H -0.2902556523 2.9286814938 5.0601970465