23 # ORCA AIMD Position Step 0, t=0.00 fs, E_Pot=-756.04621621 Hartree Al -1.6984300076 0.3003900013 -0.5266000024 O -1.7543400079 2.2886000102 -0.1676800008 H -1.0607400048 2.9665800133 -0.3942600018 H -2.5740200115 2.8600400128 -0.1906700009 O 0.1891400008 0.0113700001 -1.0916200049 H 0.7475700033 0.5363300024 -1.7212200077 H 0.8191000037 -0.6828400031 -0.7649500034 O -4.1602800186 0.3334000015 0.2120700009 H -4.8886300219 -0.2386000011 -0.1391800006 H -4.4142200198 0.3696100017 1.1712400052 O -1.8995300085 -1.6332000073 -0.9887500044 H -1.1891700053 -2.3083000103 -0.8460100038 H -2.7211300122 -2.1820000098 -0.8839000040 O -2.2771700102 0.4199600019 -2.3904300107 H -1.9536900087 -0.2686400012 -3.0230300135 H -2.5548900114 1.1841200053 -2.9572200132 O -1.2983300058 0.1981200009 1.3293500060 H -0.8899900040 0.9723800044 1.7930800080 H -1.0686600048 -0.6004800027 1.8689100084 N -7.7530700347 0.2176900010 1.5728400070 H -7.3624800330 -0.2190000010 2.4077900108 H -8.2354600369 1.0779200048 1.8330600082 H -8.4134800377 -0.4223400019 1.1316800051 23 # ORCA AIMD Position Step 1, t=1.00 fs, E_Pot=-756.04311523 Hartree Al -1.6959022204 0.3018008674 -0.5253589566 O -1.7563890394 2.3000730616 -0.1579628396 H -1.0407906290 2.9679260680 -0.3926370500 H -2.5486076752 2.8380613617 -0.1735347217 O 0.1834869684 0.0168623483 -1.0946901158 H 0.7294268519 0.5546643920 -1.7291339638 H 0.8267154544 -0.6937092259 -0.7725234565 O -4.1570832125 0.3319619414 0.2109329710 H -4.9120917695 -0.2287645622 -0.1389842411 H -4.4083180084 0.3357303194 1.1627899655 O -1.8978543631 -1.6332867237 -0.9937514132 H -1.1853518474 -2.3200292306 -0.8405532734 H -2.6972448793 -2.1905071696 -0.8802765744 O -2.2840887584 0.4209527832 -2.3933210772 H -1.9534956836 -0.2704085750 -3.0065567672 H -2.5444939187 1.1740958273 -2.9592215266 O -1.2981002467 0.1982869433 1.3294279437 H -0.8965078621 0.9882184574 1.7661077245 H -1.0745403071 -0.5650049291 1.8918938833 N -7.7515120048 0.2182782587 1.5705353973 H -7.3876332789 -0.2335692873 2.3987181834 H -8.2520201608 1.0760263816 1.8344585530 H -8.4095037068 -0.4065492849 1.1281413431 23 # ORCA AIMD Position Step 2, t=2.00 fs, E_Pot=-756.03848432 Hartree Al -1.6937964843 0.3032164219 -0.5242762658 O -1.7572612483 2.3111269085 -0.1486407990 H -1.0228020063 2.9643121322 -0.3892694508 H -2.5393807582 2.8219930902 -0.1548261442 O 0.1782106124 0.0222431516 -1.0976673461 H 0.7093173098 0.5729120982 -1.7366306388 H 0.8293683786 -0.6982673105 -0.7811232769 O -4.1535811952 0.3300710328 0.2095407412 H -4.9321059919 -0.2134431291 -0.1407673614 H -4.4011390604 0.3048480068 1.1566417537 O -1.8957032186 -1.6336969896 -0.9982678984 H -1.1821786025 -2.3279315740 -0.8372305152 H -2.6805425376 -2.1981030487 -0.8770545126 O -2.2907870382 0.4220763458 -2.3958566421 H -1.9540020966 -0.2756142353 -2.9918471332 H -2.5371767070 1.1690499614 -2.9627159617 O -1.2977627720 0.1986257775 1.3293153733 H -0.9041909116 1.0057292578 1.7406061276 H -1.0805579502 -0.5357963963 1.9192137536 N -7.7490860868 0.2192974300 1.5679860704 H -7.4075815988 -0.2507521458 2.3967469525 H -8.2615999800 1.0751399257 1.8361062561 H -8.4041771397 -0.3958912983 1.1202926112 23 # ORCA AIMD Position Step 3, t=3.00 fs, E_Pot=-756.03942400 Hartree Al -1.6921349562 0.3046297028 -0.5233570978 O -1.7561077453 2.3212768220 -0.1397057324 H -1.0098089871 2.9555530505 -0.3835193687 H -2.5565843377 2.8199671585 -0.1346904526 O 0.1734063453 0.0274390151 -1.1005315017 H 0.6873939741 0.5901099899 -1.7430305263 H 0.8251957795 -0.6937232768 -0.7921755884 O -4.1499163521 0.3276103457 0.2077128276 H -4.9461947946 -0.1910832483 -0.1444122100 H -4.3925584389 0.2771908229 1.1555545310 O -1.8927913080 -1.6344865038 -1.0023060594 H -1.1806987246 -2.3298167578 -0.8365604600 H -2.6742897326 -2.2060065122 -0.8739429112 O -2.2972476352 0.4232252416 -2.3977903776 H -1.9548457965 -0.2853414072 -2.9802288708 H -2.5338317916 1.1716482699 -2.9700628528 O -1.2973554603 0.1993586436 1.3288775901 H -0.9130975866 1.0249875103 1.7167662434 H -1.0860282569 -0.5157021879 1.9530010505 N -7.7457574612 0.2209299224 1.5653150260 H -7.4222586684 -0.2700676433 2.4019113305 H -8.2628299587 1.0737515179 1.8378169825 H -8.3991441353 -0.3918865593 1.1062804516 23 # ORCA AIMD Position Step 4, t=4.00 fs, E_Pot=-756.04291028 Hartree Al -1.6909499233 0.3060307832 -0.5226105519 O -1.7531889264 2.3304815070 -0.1311650691 H -1.0029891290 2.9434955367 -0.3754997840 H -2.5948364220 2.8301192562 -0.1132755228 O 0.1690274191 0.0324937813 -1.1032982566 H 0.6642875036 0.6056474500 -1.7481326761 H 0.8147941949 -0.6801195056 -0.8057213977 O -4.1461498671 0.3245825723 0.2054770960 H -4.9537616509 -0.1616622214 -0.1503048407 H -4.3821532177 0.2528686761 1.1596826305 O -1.8891678907 -1.6357237042 -1.0058435271 H -1.1806507631 -2.3252910907 -0.8386629460 H -2.6780812647 -2.2133196764 -0.8711187577 O -2.3034416302 0.4243940320 -2.3991100448 H -1.9565337076 -0.2987049209 -2.9716863840 H -2.5340843469 1.1809384111 -2.9810853456 O -1.2968193291 0.2004490127 1.3282276000 H -0.9235534250 1.0450268928 1.6946043798 H -1.0915253917 -0.5028071085 1.9915652733 N -7.7414843472 0.2229642071 1.5627488502 H -7.4328510221 -0.2892300067 2.4109113172 H -8.2554904308 1.0716144299 1.8396426821 H -8.3938218776 -0.3936749552 1.0861779718 23 # ORCA AIMD Position Step 5, t=5.00 fs, E_Pot=-756.04218156 Hartree Al -1.6902725718 0.3074119720 -0.5220450116 O -1.7496378565 2.3389774612 -0.1229726189 H -1.0011175811 2.9318147136 -0.3661341341 H -2.6373902012 2.8439929575 -0.0911579611 O 0.1648644962 0.0375852261 -1.1060232367 H 0.6410069814 0.6194265720 -1.7522899668 H 0.8012992907 -0.6604709777 -0.8204891508 O -4.1422391717 0.3210836463 0.2030595509 H -4.9562497553 -0.1265058947 -0.1592377652 H -4.3693315947 0.2319347822 1.1665644502 O -1.8851789304 -1.6374606812 -1.0088526350 H -1.1804773096 -2.3158917464 -0.8431759896 H -2.6882404643 -2.2174256429 -0.8691926573 O -2.3093442615 0.4256694385 -2.4000155479 H -1.9602721723 -0.3131688708 -2.9651111076 H -2.5365498353 1.1928002235 -2.9932929562 O -1.2960430660 0.2016896787 1.3276709812 H -0.9359707704 1.0642633464 1.6740907589 H -1.0983833492 -0.4920673150 2.0301091731 N -7.7362611365 0.2248927689 1.5604761410 H -7.4409336627 -0.3052462548 2.4190261807 H -8.2406447692 1.0697894819 1.8418694125 H -8.3857456341 -0.3982908341 1.0619019825 23 # ORCA AIMD Position Step 6, t=6.00 fs, E_Pot=-756.03808282 Hartree Al -1.6901261330 0.3087723498 -0.5216644475 O -1.7466123612 2.3469082128 -0.1149949511 H -1.0010656597 2.9250634632 -0.3568381040 H -2.6689722580 2.8542900089 -0.0691765587 O 0.1605548798 0.0430286766 -1.1088073127 H 0.6186330100 0.6318579805 -1.7562948416 H 0.7898550957 -0.6401189151 -0.8342830435 O -4.1380152966 0.3172467355 0.2007675356 H -4.9567239677 -0.0875796200 -0.1722351443 H -4.3536778934 0.2142886472 1.1725510533 O -1.8812886613 -1.6396713294 -1.0113346930 H -1.1777343153 -2.3046175468 -0.8493741872 H -2.6999156102 -2.2155488032 -0.8688654030 O -2.3149579425 0.4271660032 -2.4007750254 H -1.9674176914 -0.3257910466 -2.9590817286 H -2.5396461838 1.2023243476 -3.0035403816 O -1.2949307935 0.2028751860 1.3275302425 H -0.9506832474 1.0812324295 1.6552324551 H -1.1078179914 -0.4784523445 2.0634777984 N -7.7300748996 0.2261465768 1.5585625655 H -7.4476736976 -0.3157825294 2.4223153593 H -8.2201741376 1.0701825102 1.8448645353 H -8.3720222231 -0.4020602108 1.0360650004 23 # ORCA AIMD Position Step 7, t=7.00 fs, E_Pot=-756.03624473 Hartree Al -1.6905322673 0.3101114058 -0.5214708757 O -1.7448657093 2.3542593769 -0.1070827741 H -0.9996177055 2.9271447101 -0.3488934400 H -2.6807551821 2.8573020983 -0.0481000919 O 0.1557025332 0.0491681529 -1.1117569583 H 0.5981256860 0.6435789604 -1.7610855401 H 0.7859399415 -0.6247550551 -0.8448178782 O -4.1332332815 0.3131921951 0.1988572048 H -4.9586442896 -0.0466353622 -0.1901034756 H -4.3353071418 0.1996544136 1.1744508959 O -1.8779008072 -1.6422329117 -1.0133162777 H -1.1700239857 -2.2948725114 -0.8564575550 H -2.7090458629 -2.2060630029 -0.8705995248 O -2.3202986280 0.4289688962 -2.4015812639 H -1.9789488593 -0.3343852176 -2.9526364437 H -2.5422535683 1.2059140763 -3.0095199877 O -1.2934406734 0.2038931246 1.3280140608 H -0.9677907361 1.0950966756 1.6382260884 H -1.1204355421 -0.4589207592 2.0881322701 N -7.7228798797 0.2263079263 1.5569692914 H -7.4534302020 -0.3198887400 2.4188209022 H -8.1959983976 1.0746608152 1.8487743557 H -8.3506923632 -0.4019646621 1.0108450451 23 # ORCA AIMD Position Step 8, t=8.00 fs, E_Pot=-756.03941446 Hartree Al -1.6915078296 0.3114190182 -0.5214661132 O -1.7446186323 2.3609684243 -0.0991785099 H -0.9959617411 2.9394550505 -0.3426887332 H -2.6700142196 2.8523826703 -0.0284916112 O 0.1501073625 0.0561518561 -1.1149034058 H 0.5802446775 0.6550627441 -1.7673859898 H 0.7923162186 -0.6170756722 -0.8510260778 O -4.1276961190 0.3090033160 0.1974193720 H -4.9641046746 -0.0046175499 -0.2126395444 H -4.3151123423 0.1875894344 1.1707800818 O -1.8752146140 -1.6449679369 -1.0148250096 H -1.1564641391 -2.2890083226 -0.8638942180 H -2.7134880100 -2.1891764843 -0.8744287640 O -2.3253679825 0.4311036948 -2.4024732714 H -1.9951180627 -0.3381703198 -2.9456969844 H -2.5439944322 1.2023133788 -3.0105102088 O -1.2915983422 0.2047418675 1.3291553929 H -0.9870339591 1.1058114691 1.6235525382 H -1.1361100969 -0.4331040287 2.1029697232 N -7.7146330632 0.2252656332 1.5556108905 H -7.4576866765 -0.3182475756 2.4089905461 H -8.1694088877 1.0839272927 1.8531537821 H -8.3215394919 -0.3964475710 0.9873552093 23 # ORCA AIMD Position Step 9, t=9.00 fs, E_Pot=-756.04366025 Hartree Al -1.6930606333 0.3126706523 -0.5216506270 O -1.7455380579 2.3669854476 -0.0913588620 H -0.9924579968 2.9602798156 -0.3374720708 H -2.6396999209 2.8414715573 -0.0105788449 O 0.1439143339 0.0638051062 -1.1181663231 H 0.5653940292 0.6662938000 -1.7753687399 H 0.8069916227 -0.6147568162 -0.8538078998 O -4.1213621480 0.3047188083 0.1963118941 H -4.9724498258 0.0385528625 -0.2379706294 H -4.2947206104 0.1774443424 1.1622867004 O -1.8731361543 -1.6476969754 -1.0158788454 H -1.1387388288 -2.2873481615 -0.8716357568 H -2.7134730947 -2.1670411425 -0.8798884075 O -2.3301453507 0.4335286965 -2.4033217428 H -2.0153488865 -0.3380210083 -2.9391358985 H -2.5452666761 1.1928990261 -3.0076028740 O -1.2894884507 0.2055207088 1.3307945761 H -1.0077999522 1.1141341102 1.6119033390 H -1.1540763679 -0.4032663105 2.1096667646 N -7.7053288371 0.2232814956 1.5543942325 H -7.4592197687 -0.3132119010 2.3957115420 H -8.1408217491 1.0969487427 1.8568254340 H -8.2862607250 -0.3857280545 0.9653147804 23 # ORCA AIMD Position Step 10, t=10.00 fs, E_Pot=-756.04311797 Hartree Al -1.6951890841 0.3138362609 -0.5220208838 O -1.7467665915 2.3722202555 -0.0837824207 H -0.9932019061 2.9858271448 -0.3317910002 H -2.5993552259 2.8294994231 0.0061502825 O 0.1375054718 0.0717771038 -1.1214227726 H 0.5534700895 0.6767694537 -1.7845956623 H 0.8245688433 -0.6121494356 -0.8553302703 O -4.1143202564 0.3003475184 0.1951706363 H -4.9805794039 0.0835784440 -0.2628645472 H -4.2761284653 0.1683491318 1.1518422892 O -1.8712856905 -1.6502598654 -1.0164989313 H -1.1206986368 -2.2883880497 -0.8800373818 H -2.7116161621 -2.1433269552 -0.8861091876 O -2.3346099284 0.4361454743 -2.4038615404 H -2.0384972082 -0.3362138423 -2.9344693876 H -2.5471439671 1.1813821110 -3.0035260382 O -1.2872236170 0.2064285567 1.3325954453 H -1.0293658110 1.1213493749 1.6039128269 H -1.1732263137 -0.3737702879 2.1127206338 N -7.6949496293 0.2209173318 1.5532428894 H -7.4564822541 -0.3083280585 2.3835660480 H -8.1099087752 1.1113217429 1.8581483605 H -8.2479299429 -0.3716168858 0.9429465608 23 # ORCA AIMD Position Step 11, t=11.00 fs, E_Pot=-756.03862415 Hartree Al -1.6978894865 0.3148886486 -0.5225708565 O -1.7470831584 2.3764296763 -0.0766365261 H -1.0015734499 3.0121533263 -0.3243098958 H -2.5649728679 2.8244202153 0.0232768760 O 0.1312772178 0.0797727653 -1.1245944097 H 0.5439202346 0.6857160491 -1.7942145930 H 0.8394768536 -0.6038030814 -0.8576268102 O -4.1066853986 0.2959012352 0.1935412560 H -4.9847137812 0.1310342803 -0.2838221590 H -4.2612490249 0.1593740673 1.1432806024 O -1.8691606724 -1.6525019468 -1.0167179447 H -1.1066490118 -2.2901222734 -0.8895210000 H -2.7118908699 -2.1221868946 -0.8920833063 O -2.3387473460 0.4388273490 -2.4037832228 H -2.0633509465 -0.3355305752 -2.9332606279 H -2.5510184746 1.1725463705 -3.0017319756 O -1.2849029273 0.2077170468 1.3341411426 H -1.0511339639 1.1287576629 1.5999717624 H -1.1925540332 -0.3497189807 2.1181777564 N -7.6834175267 0.2188025104 1.5521356883 H -7.4481922032 -0.3071324075 2.3770142641 H -8.0761377658 1.1244509056 1.8555642668 H -8.2098828080 -0.3566685762 0.9175928821 23 # ORCA AIMD Position Step 12, t=12.00 fs, E_Pot=-756.03825659 Hartree Al -1.7011570684 0.3158068859 -0.5232928181 O -1.7454011817 2.3793154509 -0.0700862696 H -1.0186898648 3.0364857926 -0.3143924891 H -2.5526822247 2.8340592990 0.0429934137 O 0.1255093617 0.0876511824 -1.1276731247 H 0.5359667708 0.6924225577 -1.8033106077 H 0.8480035375 -0.5865327199 -0.8617822314 O -4.0985226156 0.2914104711 0.1910715640 H -4.9821126400 0.1808932727 -0.2981449320 H -4.2515293259 0.1498279771 1.1394718833 O -1.8663784729 -1.6542867294 -1.0165698141 H -1.0997312341 -2.2912574652 -0.9002826583 H -2.7174544520 -2.1068219089 -0.8970546848 O -2.3425492227 0.4414725766 -2.4028794476 H -2.0891199478 -0.3379634775 -2.9363630548 H -2.5579673502 1.1700779904 -3.0047476635 O -1.2825785318 0.2095782177 1.3351258705 H -1.0727348985 1.1371130820 1.6001403270 H -1.2115908202 -0.3347084605 2.1306346092 N -7.6706083338 0.2173455897 1.5511437276 H -7.4340262080 -0.3115865957 2.3780136397 H -8.0393123452 1.1346437619 1.8480847377 H -8.1743695398 -0.3428426362 0.8871679630 23 # ORCA AIMD Position Step 13, t=13.00 fs, E_Pot=-756.04328878 Hartree Al -1.7049745087 0.3165770820 -0.5241746638 O -1.7416512274 2.3809238158 -0.0641723332 H -1.0429349992 3.0577755927 -0.3023556000 H -2.5653200180 2.8587911254 0.0661583608 O 0.1203347006 0.0954017599 -1.1306982063 H 0.5288585388 0.6965586190 -1.8112499356 H 0.8489469355 -0.5599909280 -0.8677113808 O -4.0898421656 0.2869211056 0.1876782082 H -4.9720149603 0.2324092014 -0.3045567590 H -4.2476890830 0.1395738417 1.1405423572 O -1.8628930459 -1.6555291186 -1.0160748259 H -1.1009940968 -2.2918255214 -0.9121519557 H -2.7283206524 -2.0982936708 -0.9008308182 O -2.3460173108 0.4440574310 -2.4011859794 H -2.1156188829 -0.3436506832 -2.9433275678 H -2.5680941058 1.1744985774 -3.0125281369 O -1.2802549431 0.2120252514 1.3355526353 H -1.0939634677 1.1462802706 1.6041247714 H -1.2304690366 -0.3288378040 2.1499993659 N -7.6564359622 0.2165429545 1.5504003267 H -7.4150146872 -0.3211451158 2.3846826684 H -7.9999156515 1.1417143160 1.8355819372 H -8.1416503243 -0.3303838155 0.8518391571 23 # ORCA AIMD Position Step 14, t=14.00 fs, E_Pot=-756.04577782 Hartree Al -1.7093096685 0.3171950282 -0.5251996130 O -1.7368999330 2.3817498683 -0.0587430490 H -1.0704669956 3.0767939943 -0.2893617764 H -2.5900288048 2.8898438044 0.0911719081 O 0.1157125975 0.1031271346 -1.1337394521 H 0.5220225310 0.6984076334 -1.8179672966 H 0.8438500804 -0.5266349850 -0.8741596234 O -4.0805930107 0.2824674468 0.1835778217 H -4.9559125798 0.2844963787 -0.3035056316 H -4.2496083952 0.1290583712 1.1436909151 O -1.8590348350 -1.6561971312 -1.0152384863 H -1.1091229357 -2.2932655259 -0.9246518937 H -2.7409610615 -2.0954360807 -0.9037805778 O -2.3491800876 0.4466414579 -2.3989955386 H -2.1431429718 -0.3507702995 -2.9523871450 H -2.5804058637 1.1829581196 -3.0222592573 O -1.2779173736 0.2149013662 1.3357392300 H -1.1147202125 1.1553016867 1.6113041282 H -1.2495357433 -0.3289141623 2.1713535524 N -7.6408863402 0.2160071458 1.5499963298 H -7.3932045743 -0.3332716315 2.3923252142 H -7.9589837071 1.1470658142 1.8187962507 H -8.1100755706 -0.3177810208 0.8144462422 23 # ORCA AIMD Position Step 15, t=15.00 fs, E_Pot=-756.04336692 Hartree Al -1.7141305974 0.3176659212 -0.5263484465 O -1.7324298181 2.3823269859 -0.0535508307 H -1.0965911823 3.0955795234 -0.2769587569 H -2.6113761355 2.9166749175 0.1155109278 O 0.1114100224 0.1110439028 -1.1368933291 H 0.5151218596 0.6988908766 -1.8240783002 H 0.8368730163 -0.4911868603 -0.8788613565 O -4.0706447831 0.2780435123 0.1791592375 H -4.9370815439 0.3363605597 -0.2969719031 H -4.2564836966 0.1190247999 1.1447974203 O -1.8553374773 -1.6562695451 -1.0140606307 H -1.1209596502 -2.2980209971 -0.9372105891 H -2.7503675148 -2.0959636944 -0.9065089589 O -2.3520991604 0.4493173419 -2.3967115562 H -2.1721196626 -0.3565875189 -2.9611676455 H -2.5934030081 1.1912224984 -3.0299553922 O -1.2755605521 0.2180093105 1.3361136291 H -1.1349704524 1.1628402371 1.6208791593 H -1.2689424397 -0.3307274883 2.1881728691 N -7.6239664125 0.2151998292 1.5499058070 H -7.3707688666 -0.3449532075 2.3959622338 H -7.9175878326 1.1530779658 1.7989921502 H -8.0771626576 -0.3028821659 0.7791552374 23 # ORCA AIMD Position Step 16, t=16.00 fs, E_Pot=-756.04095082 Hartree Al -1.7194094781 0.3179995079 -0.5276005721 O -1.7291054044 2.3829963539 -0.0483874196 H -1.1174576925 3.1159906504 -0.2664732037 H -2.6196883730 2.9320858925 0.1372551370 O 0.1070758365 0.1194141748 -1.1402606764 H 0.5080374084 0.6993126943 -1.8306997314 H 0.8335951063 -0.4592261489 -0.8790576294 O -4.0598367420 0.2736073955 0.1748029349 H -4.9193857264 0.3878264763 -0.2877116570 H -4.2671472818 0.1101226931 1.1405140802 O -1.8522900454 -1.6557197311 -1.0125408515 H -1.1329081997 -2.3085032188 -0.9493963827 H -2.7525853097 -2.0977497990 -0.9095060626 O -2.3548489275 0.4521553757 -2.3946791954 H -2.2027446549 -0.3587635482 -2.9675539502 H -2.6057763292 1.1958855682 -3.0322853600 O -1.2732017270 0.2212094212 1.3370084276 H -1.1546407531 1.1677308111 1.6320540970 H -1.2885298928 -0.3311127746 2.1954537408 N -7.6056887271 0.2137080861 1.5500077359 H -7.3493165841 -0.3539860029 2.3923333110 H -7.8763333081 1.1618572290 1.7774709438 H -8.0408431256 -0.2841986526 0.7496182611 23 # ORCA AIMD Position Step 17, t=17.00 fs, E_Pot=-756.04283231 Hartree Al -1.7251164701 0.3182053112 -0.5289321725 O -1.7272694137 2.3839779011 -0.0431515028 H -1.1313475986 3.1380367714 -0.2585188835 H -2.6114461845 2.9326870785 0.1554458699 O 0.1024358399 0.1283964778 -1.1438952728 H 0.5007807443 0.7009070699 -1.8390163345 H 0.8381449179 -0.4346206340 -0.8726265575 O -4.0480902517 0.2691149085 0.1707351307 H -4.9054572040 0.4391492087 -0.2781257628 H -4.2803546705 0.1026287690 1.1295597053 O -1.8501356316 -1.6545645097 -1.0106800878 H -1.1427206726 -2.3255994898 -0.9610706651 H -2.7462012369 -2.0995391299 -0.9129660410 O -2.3574921799 0.4551811955 -2.3930860582 H -2.2348022209 -0.3562593027 -2.9702994941 H -2.6168234328 1.1955583374 -3.0276013827 O -1.2708768326 0.2244420489 1.3385644739 H -1.1735325079 1.1694103418 1.6441823531 H -1.3079559164 -0.3288018351 2.1910897687 N -7.5860968460 0.2114408891 1.5501428175 H -7.3295865527 -0.3596343858 2.3807829756 H -7.8350962974 1.1739006556 1.7552271957 H -8.0001890198 -0.2616339999 0.7277093341 23 # ORCA AIMD Position Step 18, t=18.00 fs, E_Pot=-756.04735945 Hartree Al -1.7312108404 0.3182895169 -0.5303162844 O -1.7268106588 2.3854388659 -0.0378632201 H -1.1387878206 3.1593401151 -0.2529152677 H -2.5881149883 2.9183283078 0.1700939239 O 0.0974987717 0.1379191429 -1.1477527144 H 0.4933479973 0.7043212483 -1.8497243269 H 0.8501424743 -0.4172056875 -0.8593521507 O -4.0355060178 0.2645699715 0.1669565894 H -4.8951891072 0.4904065150 -0.2693705502 H -4.2950131263 0.0963049722 1.1130559826 O -1.8487831467 -1.6529156634 -1.0084858542 H -1.1505129931 -2.3476437732 -0.9723627417 H -2.7327667000 -2.1011673635 -0.9167534740 O -2.3600609521 0.4583740919 -2.3919284563 H -2.2677041727 -0.3497027573 -2.9693000153 H -2.6266148808 1.1912005474 -3.0162665874 O -1.2686274442 0.2277195507 1.3407046298 H -1.1913106068 1.1681657064 1.6568729588 H -1.3269021384 -0.3246039372 2.1762076402 N -7.5652855800 0.2086894207 1.5501489068 H -7.3113860677 -0.3628496886 2.3634088139 H -7.7931292133 1.1876014914 1.7329376980 H -7.9555862802 -0.2366011884 0.7129494844 23 # ORCA AIMD Position Step 19, t=19.00 fs, E_Pot=-756.04915724 Hartree Al -1.7376466845 0.3182569607 -0.5317229752 O -1.7272234206 2.3874202101 -0.0326536913 H -1.1416075347 3.1762121208 -0.2490081619 H -2.5561509188 2.8922238060 0.1824362146 O 0.0925614173 0.1477274827 -1.1517045101 H 0.4856077329 0.7093616434 -1.8626943980 H 0.8647081248 -0.4031422763 -0.8411196077 O -4.0223485571 0.2600551935 0.1632668953 H -4.8856555890 0.5409750455 -0.2612801529 H -4.3103479021 0.0904207474 1.0940103249 O -1.8478647964 -1.6509581300 -1.0059796969 H -1.1581560710 -2.3708428167 -0.9834892128 H -2.7164551374 -2.1035028415 -0.9204668161 O -2.3625456358 0.4616728214 -2.3910197347 H -2.3007120531 -0.3412388539 -2.9655522619 H -2.6360147208 1.1859169060 -3.0005159645 O -1.2664821064 0.2311274587 1.3431438552 H -1.2075766583 1.1650503923 1.6700366696 H -1.3453036436 -0.3212963624 2.1549720790 N -7.5433645477 0.2060333581 1.5498748237 H -7.2936955752 -0.3660888546 2.3445789262 H -7.7494409196 1.2000157292 1.7111908306 H -7.9084772087 -0.2116697108 0.7025191613 23 # ORCA AIMD Position Step 20, t=20.00 fs, E_Pot=-756.04633499 Hartree Al -1.7443795493 0.3181114803 -0.5331235046 O -1.7276601057 2.3897068204 -0.0277523355 H -1.1417321952 3.1854577481 -0.2461054660 H -2.5273331808 2.8612241123 0.1952965689 O 0.0880024037 0.1575621513 -1.1556128340 H 0.4772673168 0.7150930069 -1.8769845846 H 0.8756687119 -0.3876254688 -0.8207916259 O -4.0089255507 0.2557126667 0.1593894057 H -4.8727926259 0.5895855575 -0.2531962429 H -4.3258781178 0.0839701036 1.0760682778 O -1.8469310733 -1.6488774050 -1.0031944707 H -1.1676039532 -2.3909342877 -0.9945865420 H -2.7025886967 -2.1078997161 -0.9236070892 O -2.3649009813 0.4649937853 -2.3900617635 H -2.3332060365 -0.3338207649 -2.9607389708 H -2.6464399383 1.1840321084 -2.9836926177 O -1.2644423300 0.2348043836 1.3454711881 H -1.2219695979 1.1615341152 1.6838621022 H -1.3634880943 -0.3228956031 2.1333865053 N -7.5204045539 0.2041052558 1.5492012181 H -7.2751060880 -0.3724068092 2.3294126109 H -7.7032477534 1.2084509727 1.6907404546 H -7.8607047870 -0.1897954008 0.6921827290 23 # ORCA AIMD Position Step 21, t=21.00 fs, E_Pot=-756.04419672 Hartree Al -1.7513700004 0.3178609480 -0.5344905110 O -1.7271109294 2.3918424229 -0.0234523907 H -1.1406079366 3.1855201456 -0.2437312589 H -2.5165103044 2.8343641818 0.2127986710 O 0.0840959325 0.1672693457 -1.1593821842 H 0.4680152906 0.7202882838 -1.8913072691 H 0.8784450475 -0.3670831631 -0.8009604737 O -3.9954910125 0.2516921686 0.1551199505 H -4.8531589705 0.6348271444 -0.2447376255 H -4.3411643377 0.0759779612 1.0619182363 O -1.8456643933 -1.6468275019 -1.0001630075 H -1.1796768379 -2.4046493219 -1.0056558948 H -2.6954759717 -2.1152441693 -0.9257878480 O -2.3670723475 0.4682665755 -2.3887786853 H -2.3648658313 -0.3299862493 -2.9564699796 H -2.6592350298 1.1893070700 -2.9688041126 O -1.2624895584 0.2388725005 1.3473085258 H -1.2342281712 1.1589452407 1.6986905547 H -1.3820148141 -0.3330221158 2.1168219562 N -7.4964176277 0.2033135559 1.5480757470 H -7.2546070348 -0.3838450930 2.3214252054 H -7.6542168601 1.2116982179 1.6725604726 H -7.8136657375 -0.1733283726 0.6781122721 23 # ORCA AIMD Position Step 22, t=22.00 fs, E_Pot=-756.04740956 Hartree Al -1.7585765740 0.3175200030 -0.5357973037 O -1.7250287895 2.3934516775 -0.0199415758 H -1.1389522775 3.1770014543 -0.2417325883 H -2.5319478825 2.8171911929 0.2376903224 O 0.0809280608 0.1768120311 -1.1629693832 H 0.4577149001 0.7238863515 -1.9045404590 H 0.8713158739 -0.3400390622 -0.7832238870 O -3.9822189984 0.2481012451 0.1504290099 H -4.8250069763 0.6756527731 -0.2361895229 H -4.3554409266 0.0658086820 1.0521519893 O -1.8440460785 -1.6449456062 -0.9969063873 H -1.1935827220 -2.4105457903 -1.0166055189 H -2.6962616189 -2.1248868730 -0.9269021420 O -2.3690459653 0.4714848970 -2.3870716483 H -2.3956305369 -0.3306029644 -2.9534837603 H -2.6748118016 1.2028007990 -2.9569081638 O -1.2606193762 0.2433152777 1.3485188100 H -1.2442089624 1.1579214722 1.7148111107 H -1.4011147855 -0.3524911805 2.1068648299 N -7.4713864809 0.2036294023 1.5465133938 H -7.2322594097 -0.3999141570 2.3205485924 H -7.6025373993 1.2106196320 1.6577558376 H -7.7676497245 -0.1631652943 0.6590363672 23 # ORCA AIMD Position Step 23, t=23.00 fs, E_Pot=-756.05095557 Hartree Al -1.7659502583 0.3171123502 -0.5370170263 O -1.7219093126 2.3945170797 -0.0170951144 H -1.1365911940 3.1627043515 -0.2403286531 H -2.5662898163 2.8073129347 0.2680619876 O 0.0783754563 0.1862432420 -1.1663780001 H 0.4465587115 0.7253167927 -1.9161375552 H 0.8556870606 -0.3071796579 -0.7678265693 O -3.9692045104 0.2449755665 0.1454664170 H -4.7885792470 0.7117426101 -0.2285061723 H -4.3675278835 0.0532862306 1.0452647755 O -1.8423683639 -1.6433476941 -0.9934313377 H -1.2070568072 -2.4092274132 -1.0273415218 H -2.7026025683 -2.1345013130 -0.9271038992 O -2.3708837895 0.4747222382 -2.3850727188 H -2.4255043522 -0.3343659610 -2.9513110692 H -2.6922208222 1.2220521618 -2.9466369374 O -1.2588740101 0.2479262571 1.3492689660 H -1.2518754444 1.1581325001 1.7322634169 H -1.4201842393 -0.3782633395 2.1004717216 N -7.4453087703 0.2045926555 1.5445403790 H -7.2091319693 -0.4175922152 2.3233534752 H -7.5487727542 1.2078750468 1.6473521533 H -7.7218499702 -0.1585671282 0.6370644920 23 # ORCA AIMD Position Step 24, t=24.00 fs, E_Pot=-756.04989596 Hartree Al -1.7734430084 0.3166686762 -0.5381243087 O -1.7188803259 2.3951503875 -0.0145547324 H -1.1324655214 3.1470574307 -0.2400684568 H -2.6030194804 2.7986142354 0.2986597491 O 0.0761110069 0.1956919059 -1.1696618239 H 0.4350998547 0.7246168896 -1.9263277551 H 0.8358927646 -0.2710303038 -0.7534587561 O -3.9564392523 0.2422674937 0.1404797425 H -4.7459007099 0.7437510732 -0.2231138006 H -4.3761662691 0.0385956858 1.0386748627 O -1.8410900038 -1.6420811239 -0.9897312380 H -1.2169278285 -2.4030295481 -1.0378745598 H -2.7103804280 -2.1411226973 -0.9266386575 O -2.3727088611 0.4780915624 -2.3830472652 H -2.4544071298 -0.3384792711 -2.9486624762 H -2.7096237544 1.2424679890 -2.9353383779 O -1.2573340800 0.2524051922 1.3498803814 H -1.2572769147 1.1584255555 1.7507800580 H -1.4379309459 -0.4050319572 2.0924370228 N -7.4181954997 0.2055538358 1.5421430827 H -7.1865545539 -0.4329247406 2.3252576475 H -7.4935117692 1.2067469846 1.6420364434 H -7.6749880932 -0.1577506903 0.6163847758 23 # ORCA AIMD Position Step 25, t=25.00 fs, E_Pot=-756.04705451 Hartree Al -1.7810146278 0.3162214712 -0.5390960566 O -1.7169312010 2.3953365526 -0.0119758811 H -1.1252820452 3.1346081237 -0.2415458946 H -2.6280041412 2.7868504775 0.3245611606 O 0.0736689718 0.2053271954 -1.1729163709 H 0.4241683108 0.7223203181 -1.9360251048 H 0.8181782864 -0.2351172379 -0.7375019744 O -3.9438048610 0.2398596468 0.1357134901 H -4.7002002649 0.7732556749 -0.2215924682 H -4.3804853112 0.0221049798 1.0299384200 O -1.8406419379 -1.6411027950 -0.9857909584 H -1.2200708407 -2.3950264410 -1.0483598385 H -2.7158438466 -2.1424538538 -0.9256837055 O -2.3746540911 0.4816898575 -2.3812410059 H -2.4821511466 -0.3399941466 -2.9442162489 H -2.7251977527 1.2595982034 -2.9207021555 O -1.2560830911 0.2564916948 1.3506319907 H -1.2605083460 1.1573175393 1.7698868364 H -1.4529672108 -0.4277715685 2.0784732169 N -7.3900609136 0.2059938193 1.5392772773 H -7.1654090275 -0.4428109212 2.3227668159 H -7.4371004123 1.2093768754 1.6419691471 H -7.6260517382 -0.1587743052 0.6010209765 23 # ORCA AIMD Position Step 26, t=26.00 fs, E_Pot=-756.04738097 Hartree Al -1.7886287197 0.3157999079 -0.5399113453 O -1.7165746301 2.3949936025 -0.0091681862 H -1.1148116452 3.1279788165 -0.2448851860 H -2.6335651974 2.7708005708 0.3428387175 O 0.0706129100 0.2152700686 -1.1762213104 H 0.4147000152 0.7191631408 -1.9464518672 H 0.8082189868 -0.2023442687 -0.7172785530 O -3.9311198389 0.2376083690 0.1313320389 H -4.6549359094 0.8022212979 -0.2251968704 H -4.3803175721 0.0042312293 1.0175306591 O -1.8412671149 -1.6403259504 -0.9815981545 H -1.2146452172 -2.3874957521 -1.0590053303 H -2.7169321477 -2.1376606634 -0.9242835265 O -2.3768124017 0.4855686824 -2.3797783965 H -2.5085280950 -0.3369548340 -2.9372876319 H -2.7378163042 1.2707241612 -2.9017484910 O -1.2551766853 0.2600331493 1.3516534061 H -1.2616749905 1.1535657460 1.7890936293 H -1.4643206328 -0.4433885500 2.0567612893 N -7.3609297058 0.2057425072 1.5359115378 H -7.1458373888 -0.4460204957 2.3146287477 H -7.3796653751 1.2154117667 1.6467130320 H -7.5747129849 -0.1601926828 0.5931557896 23 # ORCA AIMD Position Step 27, t=27.00 fs, E_Pot=-756.05134403 Hartree Al -1.7962456543 0.3154261181 -0.5405513543 O -1.7178081810 2.3940978469 -0.0061320183 H -1.1028204931 3.1266726694 -0.2493720568 H -2.6181661285 2.7515559833 0.3527226734 O 0.0667575873 0.2254939364 -1.1795417281 H 0.4075015348 0.7157083325 -1.9585772434 H 0.8078721366 -0.1731836174 -0.6921383479 O -3.9182245856 0.2354152763 0.1273669244 H -4.6125311543 0.8319678524 -0.2342405427 H -4.3763060338 -0.0146353953 1.0011423929 O -1.8429261637 -1.6396859877 -0.9771585879 H -1.2010962824 -2.3806525798 -1.0698790194 H -2.7137717754 -2.1276230093 -0.9223563488 O -2.3792053218 0.4897271673 -2.3786286187 H -2.5334431216 -0.3289947301 -2.9281547819 H -2.7473678612 1.2755127212 -2.8790986652 O -1.2546252992 0.2629989067 1.3528976500 H -1.2608790805 1.1465883804 1.8080899426 H -1.4717174008 -0.4513819733 2.0282245654 N -7.3308445770 0.2050142619 1.5320603048 H -7.1272699314 -0.4434741042 2.3020736909 H -7.3213592797 1.2221111731 1.6552883012 H -7.5213894699 -0.1613635780 0.5924067033 23 # ORCA AIMD Position Step 28, t=28.00 fs, E_Pot=-756.05449735 Hartree Al -1.8038224138 0.3151125084 -0.5410009558 O -1.7201601979 2.3926683254 -0.0030555001 H -1.0925905869 3.1277795787 -0.2536395647 H -2.5861613090 2.7320888676 0.3557526440 O 0.0622508457 0.2358293122 -1.1826942562 H 0.4030020741 0.7120386416 -1.9725968791 H 0.8141089213 -0.1454288355 -0.6645229047 O -3.9050392882 0.2332924979 0.1236943329 H -4.5735112660 0.8622014143 -0.2476785200 H -4.3698402963 -0.0341930699 0.9816240002 O -1.8453005812 -1.6391483597 -0.9725027025 H -1.1821663620 -2.3726601311 -1.0807728207 H -2.7086061889 -2.1147881320 -0.9197316732 O -2.3817720483 0.4941138740 -2.3776175924 H -2.5570380262 -0.3173806830 -2.9180333294 H -2.7548097641 1.2760376695 -2.8547867471 O -1.2543855737 0.2654820426 1.3541513210 H -1.2582232596 1.1366285536 1.8268836753 H -1.4757143978 -0.4540158175 1.9962467072 N -7.2998544005 0.2042827538 1.5277943132 H -7.1086350332 -0.4379689202 2.2884264675 H -7.2625330277 1.2258444525 1.6663527974 H -7.4670371210 -0.1624782269 0.5958832094 23 # ORCA AIMD Position Step 29, t=29.00 fs, E_Pot=-756.05323080 Hartree Al -1.8113196137 0.3148632867 -0.5412479211 O -1.7227525297 2.3906411735 -0.0003034570 H -1.0873922681 3.1278596624 -0.2562821743 H -2.5483192821 2.7172999550 0.3562519043 O 0.0574326027 0.2460824792 -1.1854424570 H 0.4011019458 0.7076908601 -1.9877247593 H 0.8213623395 -0.1158745123 -0.6387093353 O -3.8915511803 0.2313709302 0.1200631592 H -4.5367603866 0.8909077520 -0.2632826500 H -4.3628184352 -0.0542692405 0.9606633538 O -1.8479089999 -1.6386615941 -0.9676759000 H -1.1617714907 -2.3609435672 -1.0912563802 H -2.7050598334 -2.1025897106 -0.9162159688 O -2.3843842923 0.4986388086 -2.3764808295 H -2.5797290973 -0.3045439280 -2.9087426815 H -2.7619373637 1.2761777444 -2.8316935021 O -1.2543669710 0.2676806551 1.3550841412 H -1.2538121470 1.1246287061 1.8458137440 H -1.4776033050 -0.4558677085 1.9658428512 N -7.2679886331 0.2040620697 1.5232378556 H -7.0887312413 -0.4332235056 2.2779416627 H -7.2036894105 1.2239191956 1.6784717543 H -7.4127623267 -0.1643078494 0.5990774502 23 # ORCA AIMD Position Step 30, t=30.00 fs, E_Pot=-756.05063202 Hartree Al -1.8187059224 0.3146780381 -0.5412820547 O -1.7244841038 2.3877938320 0.0016408860 H -1.0890792204 3.1245800016 -0.2564565435 H -2.5203121526 2.7134931564 0.3610105371 O 0.0526338520 0.2561384088 -1.1876188504 H 0.4012167788 0.7018775112 -2.0024637890 H 0.8246665425 -0.0821083317 -0.6186309499 O -3.8777608427 0.2298362602 0.1161807054 H -4.5006924675 0.9152939172 -0.2783978983 H -4.3572499125 -0.0747657751 0.9401570804 O -1.8503033676 -1.6381327172 -0.9627182684 H -1.1435614381 -2.3436591109 -1.1008685058 H -2.7064596189 -2.0943459959 -0.9116936074 O -2.3868983041 0.5032086647 -2.3749627182 H -2.6020718989 -0.2930851156 -2.9020729718 H -2.7706930554 1.2800914677 -2.8125395639 O -1.2544649968 0.2698156180 1.3553613464 H -1.2477525486 1.1118567335 1.8654047169 H -1.4788899659 -0.4621510724 1.9419522801 N -7.2352491577 0.2046618517 1.5185591026 H -7.0667308220 -0.4322603663 2.2738632760 H -7.1452904129 1.2157731357 1.6903884874 H -7.3593867887 -0.1676197926 0.5976558870 23 # ORCA AIMD Position Step 31, t=31.00 fs, E_Pot=-756.05270082 Hartree Al -1.8259554404 0.3145571557 -0.5410939026 O -1.7246305040 2.3838873767 0.0024260568 H -1.0973523774 3.1175831175 -0.2542366712 H -2.5139479819 2.7252001790 0.3756532088 O 0.0480599772 0.2659768432 -1.1891757288 H 0.4024861801 0.6938664098 -2.0152045237 H 0.8213604083 -0.0432461715 -0.6064689173 O -3.8636538669 0.2288386643 0.1118198975 H -4.4643735665 0.9330164245 -0.2907913681 H -4.3547557441 -0.0954659468 0.9214194557 O -1.8522684648 -1.6374551351 -0.9576466039 H -1.1298534629 -2.3205427491 -1.1093211311 H -2.7137176210 -2.0919883883 -0.9062398264 O -2.3892367738 0.5077837529 -2.3729376685 H -2.6244550358 -0.2845497876 -2.8990390981 H -2.7821114226 1.2900411251 -2.7987041818 O -1.2546199029 0.2719756814 1.3548052986 H -1.2401571991 1.0993933519 1.8860710915 H -1.4803635730 -0.4757730245 1.9270944409 N -7.2016324923 0.2059993893 1.5139370598 H -7.0425565127 -0.4358692493 2.2765795906 H -7.0875706666 1.2032919183 1.7012264447 H -7.3071759699 -0.1724292141 0.5895942019 23 # ORCA AIMD Position Step 32, t=32.00 fs, E_Pot=-756.05696740 Hartree Al -1.8330430171 0.3145062808 -0.5406744464 O -1.7235474255 2.3789441064 0.0021793181 H -1.1097267622 3.1086607233 -0.2506776062 H -2.5260519050 2.7506066991 0.3991851533 O 0.0437493015 0.2756394509 -1.1901781251 H 0.4040357427 0.6833217877 -2.0248765620 H 0.8115688251 0.0000983483 -0.6021060814 O -3.8492098930 0.2284213488 0.1068997567 H -4.4280667785 0.9430720955 -0.2992352412 H -4.3561356497 -0.1158035513 0.9045847227 O -1.8539143833 -1.6365369205 -0.9524463276 H -1.1211008579 -2.2930921280 -1.1166501046 H -2.7243665679 -2.0954706372 -0.9001607431 O -2.3914500731 0.5124113467 -2.3704788480 H -2.6467903479 -0.2786436413 -2.8994068477 H -2.7955826298 1.3049952864 -2.7896370909 O -1.2548552550 0.2740119634 1.3534945257 H -1.2311564970 1.0876793811 1.9077785405 H -1.4814625434 -0.4952221608 1.9201022522 N -7.1671670313 0.2075960372 1.5095023995 H -7.0168231005 -0.4423688671 2.2833616364 H -7.0304416393 1.1902238873 1.7105604604 H -7.2559016068 -0.1776064523 0.5762337980 23 # ORCA AIMD Position Step 33, t=33.00 fs, E_Pot=-756.05764010 Hartree Al -1.8399454883 0.3145354100 -0.5400152393 O -1.7223810535 2.3732340530 0.0014302476 H -1.1222904595 3.1011153685 -0.2475125609 H -2.5423057533 2.7824189582 0.4249177969 O 0.0395647315 0.2852016435 -1.1907809555 H 0.4051669112 0.6704288788 -2.0313438308 H 0.7980813083 0.0462107256 -0.6030945698 O -3.8344078092 0.2284889472 0.1015030683 H -4.3932283662 0.9462055305 -0.3037496038 H -4.3611940948 -0.1347807406 0.8885374559 O -1.8556028158 -1.6352886554 -0.9470716320 H -1.1158747256 -2.2642186216 -1.1232837753 H -2.7337547917 -2.1033134109 -0.8939015424 O -2.3937037344 0.5171970591 -2.3678151321 H -2.6684536041 -0.2734618143 -2.9018316824 H -2.8091428749 1.3213375624 -2.7833934357 O -1.2552542769 0.2756149577 1.3517046387 H -1.2209088633 1.0763214095 1.9298456006 H -1.4806462252 -0.5155706433 1.9172615361 N -7.1319053646 0.2088022691 1.5053006816 H -6.9903803218 -0.4488553088 2.2899410464 H -6.9735328299 1.1806711417 1.7182854481 H -7.2051307662 -0.1812483180 0.5613218372 23 # ORCA AIMD Position Step 34, t=34.00 fs, E_Pot=-756.05571839 Hartree Al -1.8466483079 0.3146562127 -0.5391088708 O -1.7221884203 2.3670649549 0.0007114156 H -1.1313292396 3.0980287319 -0.2464583243 H -2.5495793581 2.8129171310 0.4461116411 O 0.0352253112 0.2947434819 -1.1911896185 H 0.4054868156 0.6558570563 -2.0355772160 H 0.7856834799 0.0929067703 -0.6051283435 O -3.8192171796 0.2288256243 0.0958279271 H -4.3621852317 0.9448517528 -0.3055248076 H -4.3690131176 -0.1512031391 0.8715504336 O -1.8577597406 -1.6336069083 -0.9414584267 H -1.1115307077 -2.2373659593 -1.1299531619 H -2.7373686233 -2.1137287853 -0.8878833172 O -2.3962001990 0.5222423867 -2.3652153269 H -2.6885341213 -0.2665718115 -2.9045282719 H -2.8205138069 1.3349988898 -2.7777857348 O -1.2558979521 0.2764911905 1.3497590052 H -1.2095972865 1.0643614765 1.9510475415 H -1.4763622984 -0.5315213324 1.9146301943 N -7.0958864271 0.2091244225 1.5013205843 H -6.9638726483 -0.4528196635 2.2925604058 H -6.9164638663 1.1770280839 1.7242578139 H -7.1545129519 -0.1815321224 0.5488800020 23 # ORCA AIMD Position Step 35, t=35.00 fs, E_Pot=-756.05562056 Hartree Al -1.8531431170 0.3148785261 -0.5379499879 O -1.7235076279 2.3607478526 0.0003326141 H -1.1350659242 3.1001370731 -0.2484596779 H -2.5410101838 2.8366792356 0.4587888694 O 0.0304241885 0.3043088872 -1.1915791362 H 0.4048911372 0.6405266332 -2.0393586148 H 0.7792751433 0.1383957554 -0.6036030018 O -3.8036114480 0.2291642533 0.0901090010 H -4.3375004756 0.9423994212 -0.3064464106 H -4.3783792486 -0.1640237563 0.8520698088 O -1.8606769627 -1.6314003712 -0.9355533421 H -1.1055991539 -2.2152388701 -1.1373766596 H -2.7325966257 -2.1254969211 -0.8823749952 O -2.3990975191 0.5276026242 -2.3628855991 H -2.7061983332 -0.2561720336 -2.9060117885 H -2.8280377063 1.3432757005 -2.7712863136 O -1.2568232193 0.2764760886 1.3479131299 H -1.1974157855 1.0508241045 1.9699502714 H -1.4677258528 -0.5397327503 1.9095919409 N -7.0591153996 0.2084433512 1.4975512013 H -6.9375500845 -0.4531520305 2.2892620626 H -6.8592445263 1.1786833314 1.7279690415 H -7.1039401062 -0.1774354886 0.5414429374 23 # ORCA AIMD Position Step 36, t=36.00 fs, E_Pot=-756.05892546 Hartree Al -1.8594196311 0.3152070841 -0.5365380018 O -1.7263481854 2.3546350799 0.0003541364 H -1.1342595782 3.1049401028 -0.2534022642 H -2.5155571865 2.8509226418 0.4618682830 O 0.0250178951 0.3138753996 -1.1919815968 H 0.4034119947 0.6252654890 -2.0445861539 H 0.7810042073 0.1820196559 -0.5960684427 O -3.7876138758 0.2292943667 0.0845329184 H -4.3209932704 0.9418060541 -0.3082697826 H -4.3881650410 -0.1726541344 0.8292927427 O -1.8643706154 -1.6286369926 -0.9293479085 H -1.0973264521 -2.1986575096 -1.1458252965 H -2.7194362398 -2.1383745914 -0.8774299956 O -2.4024587999 0.5332753224 -2.3609154074 H -2.7209958088 -0.2418251817 -2.9055953801 H -2.8311596094 1.3457035495 -2.7634229621 O -1.2580118480 0.2755589311 1.3462974383 H -1.1845424073 1.0352830050 1.9853476851 H -1.4547325997 -0.5397623600 1.9013829977 N -7.0215740254 0.2070256065 1.4940071531 H -6.9112866655 -0.4504552531 2.2803167384 H -6.8024343460 1.1825057188 1.7285955972 H -7.0535699109 -0.1690475293 0.5392531415 23 # ORCA AIMD Position Step 37, t=37.00 fs, E_Pot=-756.06282733 Hartree Al -1.8654649505 0.3156417632 -0.5348776461 O -1.7303133537 2.3490387103 0.0006225090 H -1.1311843953 3.1079195410 -0.2605046201 H -2.4770852218 2.8555878125 0.4569993174 O 0.0191459665 0.3233737740 -1.1922428146 H 0.4009981567 0.6105212472 -2.0524533144 H 0.7886179934 0.2242028604 -0.5837496749 O -3.7713529654 0.2291694504 0.0791720539 H -4.3126778217 0.9440370632 -0.3117280311 H -4.3975070539 -0.1771118814 0.8033386894 O -1.8685544217 -1.6253534236 -0.9228954379 H -1.0882012091 -2.1863574404 -1.1548850556 H -2.7003969823 -2.1531698495 -0.8728760630 O -2.4062354556 0.5392028528 -2.3592633791 H -2.7330167392 -0.2246386107 -2.9035609137 H -2.8305242533 1.3441811703 -2.7548128455 O -1.2593983893 0.2738696974 1.3448958329 H -1.1710987836 1.0181850677 1.9966089590 H -1.4381809300 -0.5341715089 1.8910914628 N -6.9832426619 0.2053760603 1.4907110967 H -6.8846932919 -0.4468562268 2.2680223600 H -6.7469210043 1.1846460246 1.7254056970 H -7.0037634198 -0.1574961930 0.5403017712 23 # ORCA AIMD Position Step 38, t=38.00 fs, E_Pot=-756.06377019 Hartree Al -1.8712638686 0.3161784177 -0.5329786259 O -1.7347204715 2.3440574466 0.0008004568 H -1.1280131410 3.1047160465 -0.2689834592 H -2.4340855189 2.8538539145 0.4487569359 O 0.0131517904 0.3327497252 -1.1921239766 H 0.3973153836 0.5962358988 -2.0628538121 H 0.7968904187 0.2656669383 -0.5705360344 O -3.7550705672 0.2289307812 0.0739745064 H -4.3104932327 0.9476595874 -0.3163022827 H -4.4058474529 -0.1780097123 0.7751389891 O -1.8727638535 -1.6216181949 -0.9162936544 H -1.0809779871 -2.1758872041 -1.1636442309 H -2.6795370176 -2.1714038061 -0.8683653282 O -2.4102839658 0.5452860670 -2.3577788731 H -2.7428763076 -0.2069541498 -2.9010246484 H -2.8277505783 1.3424859860 -2.7469264566 O -1.2608907659 0.2716428551 1.3435581746 H -1.1571136229 1.0008535986 2.0038344052 H -1.4193880855 -0.5279620621 1.8812777200 N -6.9441117318 0.2040297281 1.4876647587 H -6.8572833268 -0.4453279318 2.2558715738 H -6.6934943550 1.1823719049 1.7182003985 H -6.9549767069 -0.1445639494 0.5411051515 23 # ORCA AIMD Position Step 39, t=39.00 fs, E_Pot=-756.06247127 Hartree Al -1.8768003440 0.3168115481 -0.5308539726 O -1.7387342490 2.3394683165 0.0004100318 H -1.1257923165 3.0926909959 -0.2784958178 H -2.3985965601 2.8522414829 0.4443966901 O 0.0073962424 0.3420010264 -1.1914483351 H 0.3917418049 0.5819846245 -2.0744447494 H 0.8005849553 0.3067612425 -0.5606012254 O -3.7390698710 0.2288277516 0.0688162067 H -4.3111136220 0.9499476220 -0.3208229363 H -4.4128854037 -0.1764147742 0.7461709013 O -1.8765709614 -1.6175102022 -0.9096466848 H -1.0780724694 -2.1648420516 -1.1711438412 H -2.6606855589 -2.1944044526 -0.8634863050 O -2.4144221251 0.5514171667 -2.3562663412 H -2.7514777465 -0.1915361807 -2.8994739797 H -2.8247854575 1.3449783124 -2.7415067575 O -1.2624025217 0.2691320870 1.3420693290 H -1.1425229210 0.9851435992 2.0077323679 H -1.3996787048 -0.5269081793 1.8749476741 N -6.9041851894 0.2033433282 1.4848338197 H -6.8286650176 -0.4484842356 2.2470496731 H -6.6424830297 1.1751319611 1.7075390193 H -6.9076706610 -0.1320669021 0.5381842574 23 # ORCA AIMD Position Step 40, t=40.00 fs, E_Pot=-756.06351023 Hartree Al -1.8820570646 0.3175374651 -0.5285189163 O -1.7416916804 2.3348690146 -0.0009812817 H -1.1242106411 3.0715305079 -0.2892509114 H -2.3812755685 2.8577534629 0.4510173531 O 0.0021169453 0.3511653502 -1.1901708642 H 0.3835844551 0.5672644122 -2.0853013422 H 0.7965201106 0.3473417071 -0.5566531516 O -3.7236475580 0.2291027283 0.0635740391 H -4.3111884078 0.9484851952 -0.3243270600 H -4.4184911298 -0.1736437135 0.7181647726 O -1.8797769715 -1.6131465512 -0.9030316586 H -1.0803995875 -2.1517015216 -1.1767868020 H -2.6455590596 -2.2220494265 -0.8578943571 O -2.4185173760 0.5575336972 -2.3545866132 H -2.7595876143 -0.1804202195 -2.9000536539 H -2.8229054616 1.3545769090 -2.7396843480 O -1.2638857328 0.2664695939 1.3402801161 H -1.1272323912 0.9728235039 2.0092276602 H -1.3797947405 -0.5347258344 1.8738340746 N -6.8634890239 0.2033351969 1.4821440047 H -6.7986807682 -0.4572292663 2.2427880371 H -6.5935819187 1.1647747468 1.6947169121 H -6.8622848491 -0.1212125640 0.5298061615 23 # ORCA AIMD Position Step 41, t=41.00 fs, E_Pot=-756.06720378 Hartree Al -1.8870131830 0.3183570334 -0.5259908918 O -1.7435772176 2.3300697469 -0.0034205077 H -1.1218566751 3.0431908284 -0.3018897270 H -2.3835880176 2.8717563481 0.4700604244 O -0.0026337765 0.3602852543 -1.1883710715 H 0.3723825279 0.5517490814 -2.0937458256 H 0.7843249973 0.3869859985 -0.5592329729 O -3.7090521116 0.2299088262 0.0581806535 H -4.3082843900 0.9422323158 -0.3266112588 H -4.4225862233 -0.1710365771 0.6928292845 O -1.8824747852 -1.6087075178 -0.8964829307 H -1.0869675365 -2.1361397681 -1.1805644716 H -2.6331659519 -2.2520949300 -0.8513758897 O -2.4225588611 0.5636590264 -2.3527436209 H -2.7674267334 -0.1739435781 -2.9029262809 H -2.8219457063 1.3710864522 -2.7412664141 O -1.2653375112 0.2635637673 1.3382241133 H -1.1112311138 0.9648962671 2.0089423002 H -1.3596782830 -0.5507749823 1.8770533541 N -6.8220850461 0.2036628459 1.4794791175 H -6.7673938520 -0.4701672126 2.2417184855 H -6.5459306631 1.1549510032 1.6815222929 H -6.8192605975 -0.1122942209 0.5169396938 23 # ORCA AIMD Position Step 42, t=42.00 fs, E_Pot=-756.06897725 Hartree Al -1.8916453147 0.3192763806 -0.5232888577 O -1.7450472916 2.3252346763 -0.0064879738 H -1.1167283387 3.0113005137 -0.3172335515 H -2.3969053210 2.8883407309 0.4957732980 O -0.0070045163 0.3693805390 -1.1862185931 H 0.3581363379 0.5353985843 -2.0989881847 H 0.7664721830 0.4253169035 -0.5666290750 O -3.6954620563 0.2312752653 0.0526476741 H -4.3013558267 0.9318658807 -0.3283862668 H -4.4250298217 -0.1697426707 0.6716158471 O -1.8849597714 -1.6044009066 -0.8899924749 H -1.0951204050 -2.1189191894 -1.1830837274 H -2.6209824822 -2.2808408744 -0.8438135603 O -2.4266540326 0.5698858145 -2.3508872782 H -2.7745747291 -0.1706159978 -2.9071544895 H -2.8204522466 1.3913210496 -2.7448219924 O -1.2667697881 0.2601552963 1.3361137656 H -1.0946892480 0.9612052278 2.0068353249 H -1.3388512544 -0.5705630810 1.8815364746 N -6.7800532945 0.2037972591 1.4766906063 H -6.7349427156 -0.4843093521 2.2407957471 H -6.4984933854 1.1495862031 1.6697783452 H -6.7790341427 -0.1048931446 0.5026691995 23 # ORCA AIMD Position Step 43, t=43.00 fs, E_Pot=-756.06793317 Hartree Al -1.8959297606 0.3203051677 -0.5204317899 O -1.7469029301 2.3206126176 -0.0096281825 H -1.1070664185 2.9798652772 -0.3358899681 H -2.4100529229 2.8998481135 0.5200385284 O -0.0113176148 0.3784360423 -1.1839295034 H 0.3413731263 0.5184277991 -2.1013794061 H 0.7477264435 0.4622978485 -0.5753058935 O -3.6829778916 0.2331093157 0.0470634658 H -4.2908385900 0.9195892107 -0.3311441110 H -4.4255391974 -0.1705278797 0.6555399710 O -1.8875662705 -1.6003963503 -0.8835246059 H -1.1013800534 -2.1014073410 -1.1853562925 H -2.6067215211 -2.3046050354 -0.8351139712 O -2.4309544737 0.5763165226 -2.3492301694 H -2.7802639048 -0.1679283738 -2.9112035490 H -2.8166105543 1.4109138314 -2.7484928606 O -1.2681742439 0.2559808018 1.3342268832 H -1.0779743396 0.9605615772 2.0022365679 H -1.3169545073 -0.5884916840 1.8838040844 N -6.7374386444 0.2033108484 1.4736320324 H -6.7014044978 -0.4965093138 2.2369774035 H -6.4506741348 1.1507920255 1.6608057811 H -6.7419858727 -0.0983690867 0.4905557017 23 # ORCA AIMD Position Step 44, t=44.00 fs, E_Pot=-756.06729836 Hartree Al -1.8998441324 0.3214530829 -0.5174382176 O -1.7496563784 2.3163618859 -0.0124570510 H -1.0925270345 2.9515587224 -0.3576987855 H -2.4150138544 2.9013664024 0.5366892187 O -0.0159682265 0.3874032530 -1.1816947916 H 0.3230598738 0.5011953524 -2.1022604304 H 0.7336007564 0.4983287559 -0.5811772475 O -3.6716345054 0.2352302499 0.0415719263 H -4.2783702684 0.9084970930 -0.3367877504 H -4.4237036411 -0.1736391440 0.6451007514 O -1.8905100352 -1.5967924139 -0.8770474654 H -1.1027872877 -2.0847862260 -1.1883392761 H -2.5894912985 -2.3209995945 -0.8251553786 O -2.4355715532 0.5830122003 -2.3479460638 H -2.7838337739 -0.1635136781 -2.9136964625 H -2.8091512191 1.4263041300 -2.7508556712 O -1.2695128117 0.2508966481 1.3327850374 H -1.0615660056 0.9613110985 1.9942648982 H -1.2939845757 -0.6003842564 1.8814991907 N -6.6942138491 0.2020926668 1.4701986488 H -6.6667785874 -0.5046743645 2.2285257058 H -6.4028033722 1.1575030802 1.6551100298 H -6.7084189875 -0.0922804942 0.4830987410 23 # ORCA AIMD Position Step 45, t=45.00 fs, E_Pot=-756.06933316 Hartree Al -1.9033649610 0.3227256999 -0.5143272208 O -1.7534018248 2.3125628885 -0.0148664220 H -1.0750067816 2.9267115641 -0.3813058224 H -2.4081487622 2.8915773315 0.5427488292 O -0.0212437456 0.3962261479 -1.1795779110 H 0.3043778958 0.4840646887 -2.1033860355 H 0.7277069108 0.5339261499 -0.5817975659 O -3.6614419263 0.2374344466 0.0363340135 H -4.2660521528 0.9014995571 -0.3470200164 H -4.4190903476 -0.1787377488 0.6402766626 O -1.8937813850 -1.5936224610 -0.8705705850 H -1.0982753126 -2.0692894334 -1.1923855375 H -2.5701108761 -2.3295774364 -0.8137677879 O -2.4405268564 0.5899723713 -2.3471026038 H -2.7850796250 -0.1560303051 -2.9139977969 H -2.7977888127 1.4359169953 -2.7514183453 O -1.2707320208 0.2449169235 1.3318809637 H -1.0459135314 0.9619825140 1.9823473879 H -1.2702218956 -0.6047038039 1.8740480026 N -6.6502932307 0.2003649182 1.4663417223 H -6.6310585262 -0.5083553356 2.2155530975 H -6.3560574487 1.1660288881 1.6524860825 H -6.6785914345 -0.0865723021 0.4809167996 23 # ORCA AIMD Position Step 46, t=46.00 fs, E_Pot=-756.07273138 Hartree Al -1.9064698301 0.3241219686 -0.5111191785 O -1.7578585281 2.3092025495 -0.0170166589 H -1.0581753016 2.9038896414 -0.4043705885 H -2.3899734523 2.8724690057 0.5385464963 O -0.0271704495 0.4048842636 -1.1774580944 H 0.2864275074 0.4673149026 -2.1061222730 H 0.7296453917 0.5690929348 -0.5780677300 O -3.6524435970 0.2395801510 0.0314756149 H -4.2553458347 0.9000098778 -0.3625828747 H -4.4113781689 -0.1849253061 0.6405775189 O -1.8971266329 -1.5908576696 -0.8641628676 H -1.0891709859 -2.0540525912 -1.1969817658 H -2.5508979177 -2.3319446769 -0.8007320408 O -2.4457413003 0.5971349144 -2.3466371408 H -2.7843893173 -0.1455394263 -2.9124607420 H -2.7832472437 1.4405239392 -2.7507590267 O -1.2717846201 0.2382043518 1.3314506006 H -1.0312977977 0.9617554839 1.9665950327 H -1.2460297339 -0.6028437864 1.8627461619 N -6.6055751983 0.1985398542 1.4620559616 H -6.5943176854 -0.5087565496 2.1999311226 H -6.3118857588 1.1720342214 1.6523826412 H -6.6527748567 -0.0815512283 0.4826736321 23 # ORCA AIMD Position Step 47, t=47.00 fs, E_Pot=-756.07451418 Hartree Al -1.9091383059 0.3256332891 -0.5078352148 O -1.7624739160 2.3060842675 -0.0193004349 H -1.0459553140 2.8813639292 -0.4243723685 H -2.3650603212 2.8492787228 0.5279502155 O -0.0335288505 0.4134155678 -1.1751095716 H 0.2699371819 0.4511089594 -2.1107013632 H 0.7355187109 0.6030132724 -0.5737141364 O -3.6447510468 0.2416440327 0.0270473656 H -4.2463036052 0.9031882079 -0.3827797831 H -4.4005032857 -0.1908832511 0.6451643140 O -1.9001390561 -1.5883993412 -0.8579344067 H -1.0784532955 -2.0377035490 -1.2009948594 H -2.5349762350 -2.3312700029 -0.7857979157 O -2.4510577834 0.6043885904 -2.3463705837 H -2.7826669443 -0.1333888774 -2.9103332251 H -2.7669877954 1.4429567010 -2.7503871634 O -1.2726512430 0.2310354640 1.3312866700 H -1.0177406516 0.9606174088 1.9478799427 H -1.2216067490 -0.5987407672 1.8504406926 N -6.5599703278 0.1970297595 1.4573591986 H -6.5567695738 -0.5082224551 2.1846538131 H -6.2713949476 1.1724835808 1.6542480382 H -6.6313125642 -0.0777017714 0.4856510708 23 # ORCA AIMD Position Step 48, t=48.00 fs, E_Pot=-756.07437869 Hartree Al -1.9113560688 0.3272445639 -0.5044949412 O -1.7665512918 2.3027692940 -0.0222815552 H -1.0409822866 2.8583342419 -0.4394977867 H -2.3415642509 2.8301821418 0.5182794250 O -0.0400095291 0.4218935228 -1.1723566448 H 0.2551383632 0.4355599198 -2.1160095151 H 0.7405145826 0.6343909548 -0.5730340597 O -3.6385182006 0.2437097670 0.0230210936 H -4.2377519452 0.9083546428 -0.4056598762 H -4.3867696136 -0.1951126040 0.6530409700 O -1.9024223024 -1.5861028204 -0.8519946520 H -1.0693245699 -2.0192343172 -1.2032277212 H -2.5251161082 -2.3310353978 -0.7687617651 O -2.4562910262 0.6116047809 -2.3460635511 H -2.7810726815 -0.1216472339 -2.9093467844 H -2.7506883338 1.4470780351 -2.7522694111 O -1.2733500506 0.2237235711 1.3311032530 H -1.0050034837 0.9592249319 1.9276510817 H -1.1968272149 -0.5975439605 1.8406591335 N -6.5134129805 0.1960703626 1.4522734545 H -6.5187741541 -0.5092116277 2.1726916430 H -6.2349906048 1.1667680305 1.6577528794 H -6.6146099620 -0.0753830322 0.4869222615 23 # ORCA AIMD Position Step 49, t=49.00 fs, E_Pot=-756.07600976 Hartree Al -1.9131166513 0.3289368692 -0.5011154738 O -1.7695069618 2.2987132228 -0.0264935165 H -1.0436882154 2.8354431601 -0.4492299932 H -2.3280683138 2.8236114881 0.5177059326 O -0.0463608217 0.4303830268 -1.1691648570 H 0.2418641732 0.4208117136 -2.1200811990 H 0.7411655085 0.6620619172 -0.5789594270 O -3.6338759721 0.2459011722 0.0193249994 H -4.2282476916 0.9122750359 -0.4287805513 H -4.3709040096 -0.1961813647 0.6632515798 O -1.9037530705 -1.5838519899 -0.8464105019 H -1.0639883475 -1.9985780929 -1.2029216949 H -2.5223764250 -2.3332988260 -0.7496273545 O -2.4612976384 0.6186913078 -2.3455128730 H -2.7806072316 -0.1121385010 -2.9110197959 H -2.7355364274 1.4559592344 -2.7579857860 O -1.2739244509 0.2164865179 1.3306571396 H -0.9926905352 0.9584811904 1.9075234943 H -1.1713324942 -0.6031159138 1.8360659300 N -6.4658734698 0.1955890769 1.4468066859 H -6.4808021430 -0.5130408586 2.1656654600 H -6.2023418194 1.1569375064 1.6628973823 H -6.6030245461 -0.0744809404 0.4848184378 23 # ORCA AIMD Position Step 50, t=50.00 fs, E_Pot=-756.08086190 Hartree Al -1.9144218343 0.3306906079 -0.4977119558 O -1.7712882745 2.2936312525 -0.0320391670 H -1.0520122676 2.8148001915 -0.4545834921 H -2.3272433767 2.8324663416 0.5291709965 O -0.0524641644 0.4389053404 -1.1656378502 H 0.2297785191 0.4070703680 -2.1209914284 H 0.7363659598 0.6854549599 -0.5922339544 O -3.6308720497 0.2483121728 0.0158882313 H -4.2170280616 0.9124243614 -0.4500530244 H -4.3540518204 -0.1929170148 0.6750317195 O -1.9041673984 -1.5816216892 -0.8411795739 H -1.0629742900 -1.9767674956 -1.2000394170 H -2.5254114034 -2.3375851207 -0.7287823793 O -2.4660322564 0.6256412714 -2.3446511171 H -2.7817123636 -0.1054717691 -2.9159419671 H -2.7217123138 1.4700791851 -2.7678590480 O -1.2744055349 0.2093287861 1.3298703451 H -0.9804401474 0.9589704891 1.8887945159 H -1.1449454656 -0.6155877283 1.8369955340 N -6.4173780686 0.1951822688 1.4409372549 H -6.4433610180 -0.5191441113 2.1631175067 H -6.1726541310 1.1470853029 1.6699997125 H -6.5966474047 -0.0742040368 0.4799107244 23 # ORCA AIMD Position Step 51, t=51.00 fs, E_Pot=-756.08529493 Hartree Al -1.9152826483 0.3324880152 -0.4942975600 O -1.7724936550 2.2876937488 -0.0384152350 H -1.0619097509 2.7995280694 -0.4578475675 H -2.3334413914 2.8514609245 0.5473535754 O -0.0583582738 0.4474243420 -1.1619680827 H 0.2185889768 0.3945519293 -2.1176959461 H 0.7275590971 0.7048364076 -0.6113607777 O -3.6294404299 0.2509652913 0.0126730055 H -4.2045115916 0.9077287458 -0.4683384215 H -4.3377200194 -0.1845202549 0.6878976181 O -1.9039297639 -1.5794578202 -0.8362267085 H -1.0650199656 -1.9557582170 -1.1953102729 H -2.5310892288 -2.3413866452 -0.7070154017 O -2.4705509422 0.6325305167 -2.3435805433 H -2.7841289871 -0.1006767044 -2.9234702965 H -2.7084746693 1.4869751057 -2.7807167368 O -1.2747758574 0.2020608388 1.3288573119 H -0.9681229768 0.9605106988 1.8720853879 H -1.1180532325 -0.6312253096 1.8413794785 N -6.3679933921 0.1942694805 1.4346151258 H -6.4069109224 -0.5254298020 2.1629347256 H -6.1452260118 1.1416980817 1.6794738068 H -6.5951181357 -0.0732041451 0.4747905477 23 # ORCA AIMD Position Step 52, t=52.00 fs, E_Pot=-756.08783593 Hartree Al -1.9157205128 0.3343135061 -0.4908826884 O -1.7739223455 2.2813023005 -0.0448802517 H -1.0690423228 2.7925867107 -0.4616019958 H -2.3381589420 2.8718105830 0.5634823786 O -0.0642254683 0.4558550641 -1.1583766984 H 0.2081578364 0.3833791986 -2.1104918219 H 0.7183533991 0.7213263742 -0.6330690153 O -3.6294015729 0.2538017115 0.0096888391 H -4.1923372042 0.8987535002 -0.4837166880 H -4.3236713874 -0.1705949608 0.7016718644 O -1.9034104864 -1.5774019219 -0.8314286315 H -1.0675725372 -1.9379764402 -1.1900055546 H -2.5359480408 -2.3417764137 -0.6853064435 O -2.4749619248 0.6394621231 -2.3425135785 H -2.7871113760 -0.0957214981 -2.9320570505 H -2.6947539520 1.5026820605 -2.7945017675 O -1.2749667838 0.1944488533 1.3278403903 H -0.9559374513 0.9620914141 1.8572898420 H -1.0915505024 -0.6447850056 1.8461306458 N -6.3177636969 0.1923771603 1.4277950691 H -6.3718198732 -0.5294320908 2.1625607604 H -6.1200739844 1.1432824707 1.6913674963 H -6.5976574046 -0.0699851752 0.4728230954 23 # ORCA AIMD Position Step 53, t=53.00 fs, E_Pot=-756.09099845 Hartree Al -1.9157677771 0.3361524700 -0.4874751585 O -1.7760802863 2.2748710671 -0.0508937293 H -1.0712540910 2.7950672783 -0.4672460977 H -2.3353968689 2.8863872603 0.5708035882 O -0.0703179588 0.4640925637 -1.1550442952 H 0.1985185188 0.3734959120 -2.1010128902 H 0.7133055089 0.7365488274 -0.6533940367 O -3.6304925941 0.2566985243 0.0069905598 H -4.1830109686 0.8873842829 -0.4973905078 H -4.3137872802 -0.1511037487 0.7164325065 O -1.9029288108 -1.5754384781 -0.8266649065 H -1.0679758088 -1.9256489671 -1.1854162701 H -2.5375059516 -2.3368869379 -0.6645215843 O -2.4793631478 0.6465072745 -2.3416690132 H -2.7898396069 -0.0885364426 -2.9399732248 H -2.6797415589 1.5137135265 -2.8072059430 O -1.2748877045 0.1863546640 1.3270364170 H -0.9443370669 0.9622645615 1.8438533881 H -1.0664471105 -0.6521326437 1.8486720357 N -6.2666668023 0.1893682758 1.4204816200 H -6.3383916063 -0.5294213702 2.1601451502 H -6.0981478907 1.1507412980 1.7049341309 H -6.6033292230 -0.0633487496 0.4767827471 23 # ORCA AIMD Position Step 54, t=54.00 fs, E_Pot=-756.09693920 Hartree Al -1.9154671990 0.3379890646 -0.4840822570 O -1.7790080271 2.2687876656 -0.0562764141 H -1.0699352560 2.8051821562 -0.4741850442 H -2.3230149753 2.8913736297 0.5663209206 O -0.0768110975 0.4720620752 -1.1520368955 H 0.1898038625 0.3646563168 -2.0917172722 H 0.7156685266 0.7518275862 -0.6693540874 O -3.6324279169 0.2595152568 0.0046551015 H -4.1791353829 0.8759744443 -0.5111374860 H -4.3098938291 -0.1262702486 0.7323732759 O -1.9026140060 -1.5734919386 -0.8218768409 H -1.0649839643 -1.9201061770 -1.1821916541 H -2.5349594255 -2.3266517893 -0.6451550786 O -2.4838019598 0.6536769924 -2.3411865041 H -2.7917818105 -0.0779146037 -2.9459869906 H -2.6631562167 1.5183915247 -2.8175673173 O -1.2744642711 0.1777880730 1.3265785809 H -0.9338328170 0.9597627611 1.8311976277 H -1.0434653563 -0.6516551343 1.8477728767 N -6.2146313428 0.1854626222 1.4127387930 H -6.3069250230 -0.5249822233 2.1551519822 H -6.0808556767 1.1599503590 1.7186856616 H -6.6113562892 -0.0526626255 0.4880687301 23 # ORCA AIMD Position Step 55, t=55.00 fs, E_Pot=-756.10501776 Hartree Al -1.9148715733 0.3398049701 -0.4807123651 O -1.7823766640 2.2633656653 -0.0611626175 H -1.0688703060 2.8190006518 -0.4805061319 H -2.3023545778 2.8862943541 0.5507314270 O -0.0836570278 0.4797660251 -1.1492786309 H 0.1820931390 0.3565221510 -2.0849321058 H 0.7252236932 0.7673359539 -0.6803286765 O -3.6349807290 0.2621630040 0.0027357737 H -4.1823215883 0.8661139628 -0.5263510821 H -4.3135704622 -0.0964643106 0.7496036935 O -1.9023432930 -1.5714452916 -0.8171015049 H -1.0596241365 -1.9214251770 -1.1799618648 H -2.5293142210 -2.3128750915 -0.6271774330 O -2.4882637242 0.6609203285 -2.3410829037 H -2.7928844238 -0.0639706651 -2.9497523687 H -2.6452222156 1.5173249431 -2.8253986601 O -1.2736698193 0.1688961028 1.3264807110 H -0.9247776528 0.9540363473 1.8190625250 H -1.0227569605 -0.6445979591 1.8437835229 N -6.1615861525 0.1810828176 1.4046530637 H -6.2777391795 -0.5170292615 2.1484024972 H -6.0692843310 1.1659688850 1.7309516189 H -6.6212913425 -0.0379072802 0.5066287952 23 # ORCA AIMD Position Step 56, t=56.00 fs, E_Pot=-756.11277275 Hartree Al -1.9140432073 0.3415798216 -0.4773750485 O -1.7856673910 2.2587291075 -0.0659017881 H -1.0717988917 2.8322311528 -0.4844006600 H -2.2778281671 2.8740468682 0.5282780793 O -0.0905703672 0.4872812689 -1.1466255539 H 0.1752245203 0.3488389602 -2.0818035608 H 0.7382137539 0.7819907121 -0.6879205210 O -3.6380484422 0.2646580577 0.0012195785 H -4.1923190695 0.8576903748 -0.5431648200 H -4.3260023607 -0.0621251413 0.7679680927 O -1.9018010900 -1.5691613359 -0.8124563718 H -1.0546612910 -1.9286411703 -1.1775692442 H -2.5229823637 -2.2986937002 -0.6100399765 O -2.4926825314 0.6681373582 -2.3412498844 H -2.7935825626 -0.0481268984 -2.9518647650 H -2.6264853686 1.5132130972 -2.8315929126 O -1.2725420938 0.1599231222 1.3266373471 H -0.9172232740 0.9455163729 1.8076556846 H -1.0037686896 -0.6347017957 1.8384784855 N -6.1075049545 0.1766645549 1.3962862287 H -6.2511109640 -0.5073653495 2.1416301474 H -6.0636736550 1.1651246605 1.7405171324 H -6.6329060799 -0.0195623763 0.5314168381 23 # ORCA AIMD Position Step 57, t=57.00 fs, E_Pot=-756.11894853 Hartree Al -1.9130533597 0.3432936197 -0.4740799464 O -1.7883164711 2.2547257195 -0.0709749834 H -1.0806585388 2.8416899983 -0.4851602992 H -2.2563777884 2.8607700340 0.5063990019 O -0.0971588007 0.4947047991 -1.1439878053 H 0.1686960333 0.3415836868 -2.0817849634 H 0.7494933572 0.7941977955 -0.6945214798 O -3.6416570025 0.2671149346 0.0000268926 H -4.2070270421 0.8490011996 -0.5603772045 H -4.3479517826 -0.0237768564 0.7869925584 O -1.9006349631 -1.5665240115 -0.8080826457 H -1.0531232969 -1.9403216674 -1.1737124974 H -2.5187748916 -2.2873649905 -0.5929184459 O -2.4969677958 0.6752070016 -2.3414953456 H -2.7946416421 -0.0326479756 -2.9535794957 H -2.6075432963 1.5099682086 -2.8377582546 O -1.2711744958 0.1511419944 1.3268662758 H -0.9109043327 0.9355183429 1.7975892060 H -0.9853807265 -0.6270448249 1.8344231818 N -6.0524487220 0.1725146980 1.3876568194 H -6.2270854790 -0.4979127941 2.1366357599 H -6.0632967521 1.1560549637 1.7470071553 H -6.6457660318 0.0015644808 0.5610964285 23 # ORCA AIMD Position Step 58, t=58.00 fs, E_Pot=-756.12522374 Hartree Al -1.9119820321 0.3449281538 -0.4708360878 O -1.7898830152 2.2510102725 -0.0768334599 H -1.0949388465 2.8460813907 -0.4835025114 H -2.2454395537 2.8537562704 0.4934820530 O -0.1030811178 0.5020981189 -1.1413939791 H 0.1617548925 0.3349819418 -2.0830008367 H 0.7549302067 0.8027217503 -0.7019220453 O -3.6458994904 0.2696860165 -0.0009452923 H -4.2233842447 0.8378013578 -0.5762519551 H -4.3798738319 0.0178530909 0.8060114252 O -1.8986323866 -1.5635090702 -0.8040764247 H -1.0569080993 -1.9551400156 -1.1675597967 H -2.5184705650 -2.2806058735 -0.5752011959 O -2.5010406856 0.6820345520 -2.3416338848 H -2.7968437139 -0.0197742235 -2.9562081918 H -2.5887742271 1.5111021867 -2.8454045521 O -1.2696694137 0.1427470157 1.3270026328 H -0.9053663812 0.9257921047 1.7896459598 H -0.9665021483 -0.6259141533 1.8337135501 N -5.9966188654 0.1687404599 1.3787636683 H -6.2051603421 -0.4899099912 2.1343110669 H -6.0666079496 1.1397997535 1.7509670731 H -6.6586478676 0.0244519228 0.5946096233 23 # ORCA AIMD Position Step 59, t=59.00 fs, E_Pot=-756.13267055 Hartree Al -1.9109181949 0.3464686860 -0.4676513956 O -1.7902907334 2.2473541809 -0.0835954103 H -1.1119174204 2.8461826984 -0.4813581842 H -2.2488604801 2.8563826004 0.4938517333 O -0.1081459861 0.5094635295 -1.1389689922 H 0.1536499256 0.3293746908 -2.0832630774 H 0.7527368069 0.8071682218 -0.7106606549 O -3.6508496628 0.2724968718 -0.0017769234 H -4.2384817902 0.8224314471 -0.5895540992 H -4.4221484925 0.0616743985 0.8244704316 O -1.8958207457 -1.5602288062 -0.8004438005 H -1.0661223731 -1.9722252816 -1.1590477600 H -2.5218757825 -2.2775609998 -0.5569234597 O -2.5048641784 0.6885988708 -2.3415937271 H -2.8006209123 -0.0107373740 -2.9603957579 H -2.5702117118 1.5179714302 -2.8549726254 O -1.2680688593 0.1347590911 1.3270056283 H -0.9002128926 0.9178098634 1.7844326636 H -0.9469218896 -0.6325987293 1.8366205549 N -5.9403978850 0.1652729668 1.3696370864 H -6.1839755822 -0.4835732920 2.1341045824 H -6.0714990013 1.1191771905 1.7536635435 H -6.6691854266 0.0478739173 0.6312177258 23 # ORCA AIMD Position Step 60, t=60.00 fs, E_Pot=-756.13853355 Hartree Al -1.9099599639 0.3479078861 -0.4645311711 O -1.7899381266 2.2438800153 -0.0908685917 H -1.1275372982 2.8445132906 -0.4812779323 H -2.2642657565 2.8646792481 0.5043464642 O -0.1123506071 0.5167469281 -1.1368780327 H 0.1438877356 0.3250326135 -2.0810692252 H 0.7438572680 0.8081019281 -0.7199339242 O -3.6564914570 0.2756091059 -0.0025038805 H -4.2503562978 0.8024302193 -0.6002339841 H -4.4752903950 0.1061368421 0.8422669088 O -1.8924429584 -1.5568958717 -0.7971014077 H -1.0791390365 -1.9912897915 -1.1488688918 H -2.5271330496 -2.2752638537 -0.5387829003 O -2.5084471587 0.6949595980 -2.3414691498 H -2.8058477681 -0.0052145480 -2.9657068136 H -2.5516758710 1.5291004383 -2.8654158849 O -1.2663145043 0.1270323168 1.3269955967 H -0.8953551692 0.9121193934 1.7820839031 H -0.9276930437 -0.6448637013 1.8412776286 N -5.8843452008 0.1619776749 1.3603905265 H -6.1612257435 -0.4784178153 2.1342591463 H -6.0755058909 1.0976728367 1.7566514233 H -6.6740307671 0.0703683294 0.6700146417 23 # ORCA AIMD Position Step 61, t=61.00 fs, E_Pot=-756.14087168 Hartree Al -1.9092154905 0.3492440719 -0.4614775776 O -1.7894553675 2.2409220847 -0.0979933637 H -1.1379132774 2.8442530843 -0.4855150876 H -2.2854014761 2.8706286530 0.5172329005 O -0.1158785627 0.5238566094 -1.1352732641 H 0.1323967843 0.3220089031 -2.0761994289 H 0.7317262340 0.8069077727 -0.7278303279 O -3.6626683618 0.2790122676 -0.0031254241 H -4.2583696920 0.7786116978 -0.6096133745 H -4.5400752848 0.1492430751 0.8600218592 O -1.8888348356 -1.5537320476 -0.7939197083 H -1.0932609482 -2.0125126862 -1.1381877518 H -2.5319681833 -2.2701841379 -0.5217268108 O -2.5118237976 0.7012141535 -2.3414786089 H -2.8119148720 -0.0015655806 -2.9708016900 H -2.5330316990 1.5411293480 -2.8747142243 O -1.2642725098 0.1193695247 1.3271922204 H -0.8911114920 0.9081245945 1.7821771581 H -0.9106253755 -0.6585847070 1.8447521778 N -5.8291331618 0.1588031658 1.3512468129 H -6.1339367441 -0.4740078095 2.1327045555 H -6.0758734006 1.0781424328 1.7611969007 H -6.6696202708 0.0902811511 0.7092833097 23 # ORCA AIMD Position Step 62, t=62.00 fs, E_Pot=-756.14121143 Hartree Al -1.9088027810 0.3504803717 -0.4584888854 O -1.7893317572 2.2387971569 -0.1044337694 H -1.1412073867 2.8474597273 -0.4949469369 H -2.3061802745 2.8675431884 0.5253099200 O -0.1190343372 0.5306947738 -1.1342500560 H 0.1195577073 0.3200898466 -2.0697725526 H 0.7211623036 0.8053476253 -0.7319576053 O -3.6690682895 0.2826370065 -0.0036276050 H -4.2631292222 0.7526977728 -0.6200752321 H -4.6171455530 0.1887044682 0.8789931102 O -1.8852743724 -1.5509003930 -0.7907853377 H -1.1058560072 -2.0361160146 -1.1281487358 H -2.5349188727 -2.2597110303 -0.5064486614 O -2.5150229865 0.7074411754 -2.3418564641 H -2.8180616640 0.0022707787 -2.9741362731 H -2.5143485042 1.5506356732 -2.8809313223 O -1.2618002831 0.1116417009 1.3278084377 H -0.8880645375 0.9044621074 1.7839389525 H -0.8973616359 -0.6700268522 1.8445285366 N -5.7754856489 0.1558707271 1.3425350239 H -6.0989615661 -0.4705964428 2.1279825394 H -6.0695944075 1.0620403303 1.7678590875 H -6.6531652857 0.1059671650 0.7461998518 23 # ORCA AIMD Position Step 63, t=63.00 fs, E_Pot=-756.13959436 Hartree Al -1.9088460216 0.3516241262 -0.4555620021 O -1.7897285865 2.2377519272 -0.1099595866 H -1.1386916740 2.8537571549 -0.5084823640 H -2.3225901592 2.8521846975 0.5242043407 O -0.1221099143 0.5371992323 -1.1338066617 H 0.1061338548 0.3188457846 -2.0638759392 H 0.7163703190 0.8048455048 -0.7304628784 O -3.6752456312 0.2863809145 -0.0040184545 H -4.2660387575 0.7267125434 -0.6344135394 H -4.7045733142 0.2222531917 0.9000873904 O -1.8818721308 -1.5484965550 -0.7876513020 H -1.1155019897 -2.0617901788 -1.1193829529 H -2.5359136967 -2.2428725328 -0.4930909496 O -2.5180486271 0.7136696178 -2.3427603354 H -2.8236999100 0.0079523603 -2.9746073421 H -2.4958742628 1.5554431923 -2.8829914595 O -1.2588027513 0.1038340303 1.3289736838 H -0.8868126141 0.8996446538 1.7865785012 H -0.8887502527 -0.6771881354 1.8393594639 N -5.7242770836 0.1534497163 1.3347127951 H -6.0534256922 -0.4692567676 2.1196482142 H -6.0536665247 1.0494989841 1.7764563952 H -6.6233319855 0.1160808222 0.7771238570 23 # ORCA AIMD Position Step 64, t=64.00 fs, E_Pot=-756.12868771 Hartree Al -1.9094623231 0.3526837217 -0.4526941379 O -1.7904940724 2.2379186671 -0.1146511996 H -1.1339269428 2.8607816532 -0.5235666763 H -2.3333449465 2.8250054059 0.5129656446 O -0.1252212334 0.5433822812 -1.1338249602 H 0.0930701875 0.3178257545 -2.0606443197 H 0.7184692528 0.8056830635 -0.7232363233 O -3.6807241484 0.2901600016 -0.0043699168 H -4.2682343354 0.7020259124 -0.6545443885 H -4.7905023802 0.2486669022 0.9202035979 O -1.8785316444 -1.5465598842 -0.7845580731 H -1.1224957572 -2.0883129160 -1.1117785679 H -2.5364117414 -2.2205127432 -0.4811252434 O -2.5208749996 0.7198722771 -2.3442087729 H -2.8286812428 0.0160472522 -2.9720958498 H -2.4778947216 1.5554337444 -2.8811576379 O -1.2552740990 0.0960424603 1.3306895137 H -0.8876581499 0.8927540920 1.7896613683 H -0.8845094375 -0.6804407035 1.8296313103 N -5.6769211434 0.1518282437 1.3285094156 H -5.9951431419 -0.4718201834 2.1084218550 H -6.0256952262 1.0400258953 1.7864279825 H -6.5807216010 0.1197813951 0.7981213219 23 # ORCA AIMD Position Step 65, t=65.00 fs, E_Pot=-756.10887786 Hartree Al -1.9107343288 0.3536688173 -0.4498852455 O -1.7912761317 2.2392295200 -0.1188279450 H -1.1308678266 2.8658255585 -0.5373473187 H -2.3400838006 2.7897960672 0.4940528613 O -0.1282590128 0.5493258854 -1.1341158960 H 0.0812476369 0.3167917268 -2.0612661606 H 0.7249242575 0.8068996663 -0.7121767666 O -3.6851608449 0.2939491725 -0.0048236543 H -4.2697000375 0.6787820462 -0.6805432999 H -4.8401675681 0.2704454097 0.9248591738 O -1.8750089234 -1.5450815408 -0.7816083421 H -1.1283763580 -2.1137951704 -1.1046846544 H -2.5389789823 -2.1948572120 -0.4694853351 O -2.5234582676 0.7259767186 -2.3460701515 H -2.8333578930 0.0259188922 -2.9675471162 H -2.4605702684 1.5525113513 -2.8769806194 O -1.2513060171 0.0884400827 1.3328265021 H -0.8904662255 0.8837666697 1.7933084100 H -0.8832665759 -0.6823798564 1.8171965151 N -5.6360978824 0.1510467427 1.3253168463 H -5.9229958777 -0.4804785192 2.0958811364 H -5.9845997426 1.0330777931 1.7972825906 H -6.5280623139 0.1167731726 0.8057915527 23 # ORCA AIMD Position Step 66, t=66.00 fs, E_Pot=-756.11581765 Hartree Al -1.9126774400 0.3545898073 -0.4471412111 O -1.7916210953 2.2413529246 -0.1229729186 H -1.1322900201 2.8672907846 -0.5476835059 H -2.3474782378 2.7532189482 0.4731662278 O -0.1309891657 0.5551298606 -1.1345169781 H 0.0712941135 0.3158852624 -2.0653518024 H 0.7313120615 0.8069547934 -0.7002774242 O -3.6884314612 0.2977970642 -0.0055949520 H -4.2690809577 0.6560365417 -0.7106396055 H -4.8090310520 0.2945330115 0.8917546126 O -1.8710422489 -1.5440168433 -0.7789108258 H -1.1349177988 -2.1363634414 -1.0973481579 H -2.5463370078 -2.1685630186 -0.4569804522 O -2.5257546655 0.7318854497 -2.3480948482 H -2.8384723327 0.0360132613 -2.9627276332 H -2.4438437044 1.5499442129 -2.8728531760 O -1.2470669325 0.0812274688 1.3351594227 H -0.8946717562 0.8735147390 1.7982189011 H -0.8829456905 -0.6870004926 1.8047825267 N -5.6046522588 0.1507872781 1.3268647542 H -5.8375500174 -0.4974412410 2.0842202224 H -5.9311550970 1.0283886535 1.8089871748 H -6.4704463824 0.1071098816 0.7979857046 23 # ORCA AIMD Position Step 67, t=67.00 fs, E_Pot=-756.13483761 Hartree Al -1.9152099344 0.3554540842 -0.4444875324 O -1.7911049391 2.2437582105 -0.1275727496 H -1.1389934363 2.8654122647 -0.5536732231 H -2.3619348101 2.7231090927 0.4576083669 O -0.1331941547 0.5608402837 -1.1349640485 H 0.0635778849 0.3156089854 -2.0710646821 H 0.7337269747 0.8045459541 -0.6903542847 O -3.6905305706 0.3017946300 -0.0069976131 H -4.2643814132 0.6325450033 -0.7421702236 H -4.7128288233 0.3200305140 0.8280559482 O -1.8665161846 -1.5433222496 -0.7765220203 H -1.1432223820 -2.1547853163 -1.0893260456 H -2.5599289180 -2.1435286824 -0.4430042514 O -2.5277318773 0.7374938862 -2.3499952282 H -2.8448300824 0.0445434604 -2.9596486348 H -2.4275503431 1.5509743716 -2.8711298291 O -1.2427570251 0.0745727419 1.3374418105 H -0.8994243115 0.8633279372 1.8054704088 H -0.8816076361 -0.6979198098 1.7949106847 N -5.5807511989 0.1512030288 1.3326083150 H -5.7418189901 -0.5245311004 2.0760666255 H -5.8682978337 1.0261514893 1.8221807677 H -6.4149404403 0.0909626206 0.7742888792 23 # ORCA AIMD Position Step 68, t=68.00 fs, E_Pot=-756.13966924 Hartree Al -1.9181589199 0.3562698733 -0.4419595997 O -1.7896038623 2.2459630429 -0.1328294991 H -1.1496177337 2.8623861556 -0.5558587817 H -2.3874746365 2.7044384865 0.4517530326 O -0.1347797636 0.5664429364 -1.1354949119 H 0.0582725074 0.3165998619 -2.0760065511 H 0.7303349910 0.7990924527 -0.6840968767 O -3.6914801546 0.3060360198 -0.0094107162 H -4.2540922319 0.6074196983 -0.7728096835 H -4.5982105394 0.3393348688 0.7606882840 O -1.8615530680 -1.5429779413 -0.7743952178 H -1.1532923529 -2.1689516478 -1.0806628855 H -2.5788170854 -2.1200178097 -0.4280521626 O -2.5293877248 0.7427482755 -2.3515688921 H -2.8528699400 0.0504672204 -2.9597535127 H -2.4116081437 1.5570808969 -2.8730300280 O -1.2385172014 0.0685023118 1.3395147580 H -0.9038990402 0.8543233686 1.8161088596 H -0.8784764755 -0.7161762673 1.7885866515 N -5.5603644397 0.1527175391 1.3405700558 H -5.6401391740 -0.5612328706 2.0721516724 H -5.8003224060 1.0265710830 1.8377877547 H -6.3666332958 0.0687345193 0.7372442291 23 # ORCA AIMD Position Step 69, t=69.00 fs, E_Pot=-756.13251350 Hartree Al -1.9212997265 0.3570497353 -0.4395895658 O -1.7875259573 2.2477522340 -0.1384424671 H -1.1610708523 2.8619356679 -0.5560293470 H -2.4215358736 2.6963869129 0.4531364063 O -0.1358141411 0.5718877521 -1.1362104500 H 0.0554610276 0.3193558213 -2.0782556334 H 0.7218330207 0.7908200246 -0.6816713552 O -3.6912041613 0.3105745089 -0.0132603871 H -4.2380039811 0.5804063450 -0.8011963364 H -4.4904869630 0.3492017067 0.7063280633 O -1.8564838768 -1.5429670942 -0.7723819251 H -1.1640627651 -2.1799741064 -1.0718637588 H -2.5998760777 -2.0969295297 -0.4136261267 O -2.5307561799 0.7476762587 -2.3527886087 H -2.8623425917 0.0541852426 -2.9632996105 H -2.3962319330 1.5670668993 -2.8780505055 O -1.2343683777 0.0628679930 1.3413706704 H -0.9076285924 0.8467138567 1.8306903154 H -0.8743287264 -0.7393486344 1.7848553861 N -5.5414113012 0.1551317361 1.3496314739 H -5.5368070217 -0.6028910776 2.0692917735 H -5.7317037107 1.0293660308 1.8564255827 H -6.3250273964 0.0415412202 0.6933633944 23 # ORCA AIMD Position Step 70, t=70.00 fs, E_Pot=-756.11715326 Hartree Al -1.9244011889 0.3578113578 -0.4374045471 O -1.7856220415 2.2491309669 -0.1438035229 H -1.1699094426 2.8679815402 -0.5563329129 H -2.4564474014 2.6944844575 0.4546605550 O -0.1365090122 0.5771096939 -1.1372259184 H 0.0552282854 0.3240349424 -2.0770948422 H 0.7111482902 0.7805941474 -0.6817900757 O -3.6892881611 0.3153798381 -0.0191403534 H -4.2173949368 0.5519004669 -0.8268385592 H -4.4032716516 0.3504804518 0.6756401343 O -1.8517234900 -1.5432361879 -0.7702907689 H -1.1738680322 -2.1897791771 -1.0636905336 H -2.6191553610 -2.0729495817 -0.4015951517 O -2.5318947022 0.7523512674 -2.3537879044 H -2.8723258081 0.0574198644 -2.9693663700 H -2.3819797064 1.5777710292 -2.8843846542 O -1.2302367504 0.0574484271 1.3431207230 H -0.9106542343 0.8395579370 1.8489921883 H -0.8708527522 -0.7628867877 1.7816512025 N -5.5232457779 0.1577827336 1.3593786298 H -5.4360221193 -0.6420924527 2.0621450929 H -5.6663607805 1.0335506848 1.8780602997 H -6.2855707707 0.0114839541 0.6516794721 23 # ORCA AIMD Position Step 71, t=71.00 fs, E_Pot=-756.10493306 Hartree Al -1.9272665342 0.3585763241 -0.4354266287 O -1.7845285134 2.2502209007 -0.1484056880 H -1.1743985927 2.8825665032 -0.5578903699 H -2.4844898848 2.6944062599 0.4496404485 O -0.1371553198 0.5820559954 -1.1386258581 H 0.0576895456 0.3303888115 -2.0732439202 H 0.7024443748 0.7695639518 -0.6822074290 O -3.6849851437 0.3203484421 -0.0278148692 H -4.1946975244 0.5227492567 -0.8497406865 H -4.3493564215 0.3455015158 0.6795893213 O -1.8476126140 -1.5436897098 -0.7679599305 H -1.1812433268 -2.2003149042 -1.0568113502 H -2.6334313204 -2.0475025064 -0.3934619043 O -2.5328661381 0.7568426470 -2.3547717813 H -2.8815910544 0.0623909277 -2.9764353281 H -2.3695344195 1.5857484875 -2.8899382125 O -1.2260182531 0.0520703125 1.3449165278 H -0.9134202372 0.8311194190 1.8700926300 H -0.8696371410 -0.7823969562 1.7770305067 N -5.5056180615 0.1599932136 1.3696528186 H -5.3417240225 -0.6718713859 2.0463564873 H -5.6072545953 1.0374073070 1.9019099737 H -6.2435044012 -0.0187542936 0.6205438930 23 # ORCA AIMD Position Step 72, t=72.00 fs, E_Pot=-756.10573536 Hartree Al -1.9297544628 0.3593679056 -0.4336769292 O -1.7844852500 2.2512529389 -0.1520594032 H -1.1757707628 2.9043705376 -0.5599077141 H -2.5009958998 2.6936194259 0.4343845812 O -0.1380054703 0.5867090955 -1.1404171442 H 0.0629650947 0.3378336014 -2.0685931073 H 0.6993321960 0.7586737686 -0.6807239348 O -3.6778979204 0.3253764957 -0.0395855939 H -4.1728550673 0.4939943591 -0.8702172982 H -4.3349644254 0.3359656497 0.7222703602 O -1.8442971568 -1.5442295020 -0.7653147184 H -1.1857488572 -2.2126201989 -1.0514421443 H -2.6412262676 -2.0211231135 -0.3899039788 O -2.5337192042 0.7611853272 -2.3559247643 H -2.8890657037 0.0708625665 -2.9831082928 H -2.3594149823 1.5886955348 -2.8932097992 O -1.2216377720 0.0466718027 1.3468809823 H -0.9164995978 0.8195985160 1.8927214762 H -0.8715058449 -0.7952684102 1.7699382146 N -5.4882265190 0.1613298036 1.3803839485 H -5.2572105019 -0.6878596455 2.0202345647 H -5.5564893765 1.0388358124 1.9266637322 H -6.1962648147 -0.0465774996 0.6052755537 23 # ORCA AIMD Position Step 73, t=73.00 fs, E_Pot=-756.11388506 Hartree Al -1.9317804260 0.3602062686 -0.4321829216 O -1.7853400965 2.2525228181 -0.1548679531 H -1.1773438006 2.9292723307 -0.5602350842 H -2.5050915818 2.6914717412 0.4085173615 O -0.1391427394 0.5910903805 -1.1424976346 H 0.0710827273 0.3456470310 -2.0654638668 H 0.7029101356 0.7482741049 -0.6763600408 O -3.6684600602 0.3303811901 -0.0537166775 H -4.1545540723 0.4666593378 -0.8890335919 H -4.3543776191 0.3226516570 0.7928319285 O -1.8416860438 -1.5447893113 -0.7623933876 H -1.1882833433 -2.2263049991 -1.0472144633 H -2.6432238924 -1.9954224292 -0.3906113452 O -2.5344739992 0.7653687455 -2.3573511978 H -2.8941758019 0.0834848940 -2.9886117793 H -2.3517658300 1.5861651370 -2.8937461460 O -1.2170894799 0.0413149172 1.3490627208 H -0.9203134575 0.8038677777 1.9156686414 H -0.8762866965 -0.8013565245 1.7604528710 N -5.4706295166 0.1616539626 1.3915396380 H -5.1849501892 -0.6891181128 1.9851405255 H -5.5157077027 1.0360722677 1.9510100929 H -6.1442118927 -0.0699906317 0.6072475306 23 # ORCA AIMD Position Step 74, t=74.00 fs, E_Pot=-756.12086177 Hartree Al -1.9333109077 0.3611077544 -0.4309746898 O -1.7866745694 2.2542611882 -0.1571287296 H -1.1824254683 2.9524228288 -0.5567735418 H -2.4998807322 2.6891170495 0.3747649445 O -0.1404271783 0.5952478710 -1.1446915076 H 0.0818275843 0.3532730954 -2.0655225105 H 0.7110097716 0.7380847343 -0.6698882652 O -3.6573481983 0.3352687323 -0.0691475146 H -4.1413695631 0.4414781539 -0.9072104071 H -4.3995464870 0.3067684962 0.8758931897 O -1.8394866214 -1.5453334763 -0.7593269365 H -1.1906460943 -2.2398453737 -1.0433609355 H -2.6421828109 -1.9727379851 -0.3943507726 O -2.5351208100 0.7693463763 -2.3590472522 H -2.8970369035 0.0995347465 -2.9930645652 H -2.3462212402 1.5797425907 -2.8922616568 O -1.2124421344 0.0361575104 1.3514168686 H -0.9249673122 0.7839071487 1.9381776715 H -0.8828683585 -0.8030545695 1.7497028101 N -5.4522745871 0.1611014443 1.4031380416 H -5.1262264701 -0.6785710309 1.9454209407 H -5.4862259784 1.0283331988 1.9742559429 H -6.0905493659 -0.0880501047 0.6236756705 23 # ORCA AIMD Position Step 75, t=75.00 fs, E_Pot=-756.12071845 Hartree Al -1.9343437770 0.3620846022 -0.4300805483 O -1.7879290578 2.2565145285 -0.1592370521 H -1.1926456319 2.9702058752 -0.5485698932 H -2.4922689337 2.6894454328 0.3384398434 O -0.1415717204 0.5992247199 -1.1468475074 H 0.0946065939 0.3605709784 -2.0689056873 H 0.7194990533 0.7275617133 -0.6631942472 O -3.6450892744 0.3399473858 -0.0851961830 H -4.1332284847 0.4187687749 -0.9252773852 H -4.4636663411 0.2908910049 0.9601089391 O -1.8373230325 -1.5458365634 -0.7562779992 H -1.1946107899 -2.2514887334 -1.0391148248 H -2.6420300628 -1.9554707207 -0.3994096451 O -2.5356281317 0.7730554181 -2.3609098422 H -2.8984240372 0.1170929878 -2.9974525917 H -2.3419269055 1.5726423820 -2.8904091622 O -1.2078150539 0.0313991537 1.3538179606 H -0.9302327038 0.7608375055 1.9601822223 H -0.8895482270 -0.8046361572 1.7394629547 N -5.4327299430 0.1600384838 1.4153143555 H -5.0807813473 -0.6632962238 1.9081567242 H -5.4690626962 1.0160994534 1.9967855118 H -6.0408656562 -0.1011640798 0.6480510167 23 # ORCA AIMD Position Step 0, t=0.00 fs, E_Pot=-756.04621621 Hartree Al -1.6984300076 0.3003900013 -0.5266000024 O -1.7543400079 2.2886000102 -0.1676800008 H -1.0607400048 2.9665800133 -0.3942600018 H -2.5740200115 2.8600400128 -0.1906700009 O 0.1891400008 0.0113700001 -1.0916200049 H 0.7475700033 0.5363300024 -1.7212200077 H 0.8191000037 -0.6828400031 -0.7649500034 O -4.1602800186 0.3334000015 0.2120700009 H -4.8886300219 -0.2386000011 -0.1391800006 H -4.4142200198 0.3696100017 1.1712400052 O -1.8995300085 -1.6332000073 -0.9887500044 H -1.1891700053 -2.3083000103 -0.8460100038 H -2.7211300122 -2.1820000098 -0.8839000040 O -2.2771700102 0.4199600019 -2.3904300107 H -1.9536900087 -0.2686400012 -3.0230300135 H -2.5548900114 1.1841200053 -2.9572200132 O -1.2983300058 0.1981200009 1.3293500060 H -0.8899900040 0.9723800044 1.7930800080 H -1.0686600048 -0.6004800027 1.8689100084 N -7.7530700347 0.2176900010 1.5728400070 H -7.3624800330 -0.2190000010 2.4077900108 H -8.2354600369 1.0779200048 1.8330600082 H -8.4134800377 -0.4223400019 1.1316800051 23 # ORCA AIMD Position Step 1, t=1.00 fs, E_Pot=-756.04311523 Hartree Al -1.6959022204 0.3018008674 -0.5253589566 O -1.7563890394 2.3000730616 -0.1579628396 H -1.0407906290 2.9679260680 -0.3926370500 H -2.5486076752 2.8380613617 -0.1735347217 O 0.1834869684 0.0168623483 -1.0946901158 H 0.7294268519 0.5546643920 -1.7291339638 H 0.8267154544 -0.6937092259 -0.7725234565 O -4.1570832125 0.3319619414 0.2109329710 H -4.9120917695 -0.2287645622 -0.1389842411 H -4.4083180084 0.3357303194 1.1627899655 O -1.8978543631 -1.6332867237 -0.9937514132 H -1.1853518474 -2.3200292306 -0.8405532734 H -2.6972448793 -2.1905071696 -0.8802765744 O -2.2840887584 0.4209527832 -2.3933210772 H -1.9534956836 -0.2704085750 -3.0065567672 H -2.5444939187 1.1740958273 -2.9592215266 O -1.2981002467 0.1982869433 1.3294279437 H -0.8965078621 0.9882184574 1.7661077245 H -1.0745403071 -0.5650049291 1.8918938833 N -7.7515120048 0.2182782587 1.5705353973 H -7.3876332789 -0.2335692873 2.3987181834 H -8.2520201608 1.0760263816 1.8344585530 H -8.4095037068 -0.4065492849 1.1281413431 23 # ORCA AIMD Position Step 2, t=2.00 fs, E_Pot=-756.03857604 Hartree Al -1.6937972070 0.3032159811 -0.5242766283 O -1.7572607926 2.3111233950 -0.1486437686 H -1.0228079236 2.9643124859 -0.3892702292 H -2.5393861609 2.8219990244 -0.1548317348 O 0.1782123171 0.0222414557 -1.0976664029 H 0.7093232762 0.5729063924 -1.7366282351 H 0.8293667770 -0.6982649043 -0.7811207543 O -4.1535822400 0.3300715521 0.2095411357 H -4.9320992109 -0.2134470529 -0.1407671138 H -4.4011411007 0.3048581079 1.1566440306 O -1.8957038155 -1.6336969120 -0.9982664139 H -1.1821796930 -2.3279285120 -0.8372318846 H -2.6805488681 -2.1981005371 -0.8770555803 O -2.2907849143 0.4220760157 -2.3958557956 H -1.9540020479 -0.2756131475 -2.9918519969 H -2.5371794698 1.1690523119 -2.9627151045 O -1.2977628604 0.1986256986 1.3293153787 H -0.9041886966 1.0057240563 1.7406143121 H -1.0805560944 -0.5358064852 1.9192059076 N -7.7494800471 0.2192971793 1.5679868275 H -7.4123175052 -0.2507471933 2.3967486750 H -8.2680559149 1.0751403593 1.8361057809 H -8.4109514377 -0.3958954236 1.1202943873 23 # ORCA AIMD Position Step 3, t=3.00 fs, E_Pot=-756.03954733 Hartree Al -1.6921385241 0.3046273323 -0.5233587524 O -1.7561074457 2.3212589427 -0.1397210454 H -1.0098358758 2.9555596610 -0.3835253572 H -2.5565859532 2.8199830761 -0.1347201637 O 0.1734145966 0.0274303970 -1.1005266114 H 0.6874266770 0.5900802763 -1.7430182785 H 0.8251936030 -0.6937178279 -0.7921606474 O -4.1499212889 0.3276135619 0.2077151451 H -4.9461677701 -0.1911101781 -0.1444093328 H -4.3925731845 0.2772409541 1.1555630274 O -1.8927950927 -1.6344854648 -1.0022985863 H -1.1807052625 -2.3298052366 -0.8365654666 H -2.6743128670 -2.2059925301 -0.8739482159 O -2.2972365577 0.4232235331 -2.3977861148 H -1.9548464025 -0.2853308889 -2.9802501487 H -2.5338436058 1.1716527131 -2.9700539446 O -1.2973559662 0.1993578309 1.3288774390 H -0.9130864921 1.0249583694 1.7168076840 H -1.0860212933 -0.5157447946 1.9529538376 N -7.7471062570 0.2209369416 1.5652315606 H -7.4363301291 -0.2703487845 2.4024996389 H -8.2815402542 1.0729819360 1.8376577510 H -8.4181958709 -0.3909437007 1.1070783167 23 # ORCA AIMD Position Step 4, t=4.00 fs, E_Pot=-756.04286274 Hartree Al -1.6909585044 0.3060249657 -0.5226140481 O -1.7531910916 2.3304379722 -0.1312024311 H -1.0030503564 2.9435145754 -0.3755161331 H -2.5948064321 2.8301366821 -0.1133473268 O 0.1690462503 0.0324731527 -1.1032862978 H 0.6643699821 0.6055756305 -1.7481038835 H 0.8147973769 -0.6801160915 -0.8056814852 O -4.1461604501 0.3245908774 0.2054830856 H -4.9537054825 -0.1617370841 -0.1502922892 H -4.3821986206 0.2529904900 1.1596931100 O -1.8891780259 -1.6357195617 -1.0058255395 H -1.1806706273 -2.3252705331 -0.8386713331 H -2.6781245913 -2.2132862702 -0.8711311857 O -2.3034143433 0.4243899296 -2.3990992309 H -1.9565371505 -0.2986717355 -2.9717314824 H -2.5341117705 1.1809376295 -2.9810557296 O -1.2968208299 0.2004467352 1.3282260314 H -0.9235283310 1.0449511020 1.6947047791 H -1.0915135833 -0.5028985546 1.9914412173 N -7.7446012794 0.2230073009 1.5623839331 H -7.4606558191 -0.2904626776 2.4133462924 H -8.2910149667 1.0681380234 1.8389364156 H -8.4286874224 -0.3895867354 1.0896742600 23 # ORCA AIMD Position Step 5, t=5.00 fs, E_Pot=-756.04188343 Hartree Al -1.6902879293 0.3074018459 -0.5220501207 O -1.7496435844 2.3389011976 -0.1230373023 H -1.0012214713 2.9318414501 -0.3661601209 H -2.6373238346 2.8440028838 -0.0912727935 O 0.1648942766 0.0375508541 -1.1060024520 H 0.6411484214 0.6193039239 -1.7522411882 H 0.8013084581 -0.6604675496 -0.8204190996 O -4.1422529369 0.3210975619 0.2030693797 H -4.9561648685 -0.1266366371 -0.1592102948 H -4.3694267936 0.2321446641 1.1665730554 O -1.8851966779 -1.6374502746 -1.0088213850 H -1.1805240869 -2.3158615979 -0.8431872206 H -2.6883061336 -2.2173713949 -0.8692125432 O -2.3092966618 0.4256629107 -2.3999943192 H -1.9602833793 -0.3131076243 -2.9651778927 H -2.5366022996 1.1927891373 -2.9932331324 O -1.2960460528 0.2016856892 1.3276642543 H -0.9359359836 1.0641305239 1.6742636155 H -1.0983772338 -0.4922100898 2.0298928804 N -7.7421940163 0.2250574158 1.5595798282 H -7.4866382302 -0.3082620397 2.4248390494 H -8.2959968200 1.0605318118 1.8400266477 H -8.4382841768 -0.3883353123 1.0706238946 23 # ORCA AIMD Position Step 6, t=6.00 fs, E_Pot=-756.03764875 Hartree Al -1.6901502493 0.3087575952 -0.5216703038 O -1.7466201603 2.3467956465 -0.1150874672 H -1.0012233056 2.9250816441 -0.3568634161 H -2.6689022212 2.8542904715 -0.0693131707 O 0.1605912579 0.0429833359 -1.1087774896 H 0.6188273372 0.6316846345 -1.7562262662 H 0.7898611391 -0.6400983552 -0.8341863272 O -4.1380242405 0.3172638871 0.2007792449 H -4.9566121530 -0.0877477227 -0.1721973765 H -4.3538386838 0.2145908573 1.1725585914 O -1.8813125698 -1.6396504926 -1.0112886801 H -1.1778238022 -2.3045727534 -0.8493907607 H -2.7000172018 -2.2154769304 -0.8688914962 O -2.3148892119 0.4271584431 -2.4007374954 H -1.9674475909 -0.3257093945 -2.9591606172 H -2.5397417127 1.2023069286 -3.0034486307 O -1.2949355005 0.2028705158 1.3275112200 H -0.9506564922 1.0810458750 1.6554812446 H -1.1078422085 -0.4786398530 2.0631819224 N -7.7400486910 0.2265957782 1.5569140372 H -7.5152159614 -0.3212877577 2.4328036491 H -8.2970111462 1.0513818234 1.8412425737 H -8.4431938272 -0.3840217963 1.0523749070 23 # ORCA AIMD Position Step 7, t=7.00 fs, E_Pot=-756.03583228 Hartree Al -1.6905681819 0.3100925267 -0.5214761222 O -1.7448727093 2.3541124166 -0.1071955143 H -0.9998422550 2.9271385809 -0.3488952742 H -2.6807279086 2.8572880945 -0.0482055427 O 0.1557328424 0.0491232254 -1.1117208321 H 0.5983456195 0.6433682370 -1.7610050486 H 0.7859299204 -0.6246838884 -0.8447063295 O -4.1332203222 0.3132052174 0.1988661489 H -4.9585092630 -0.0467749575 -0.1900874167 H -4.3355341705 0.2000382674 1.1744612480 O -1.8779259885 -1.6421973491 -1.0132552999 H -1.1701608423 -2.2948027398 -0.8564890169 H -2.7092126593 -2.2059687031 -0.8706325933 O -2.3202131915 0.4289645727 -2.4015190504 H -1.9790252899 -0.3343048666 -2.9527064774 H -2.5424213531 1.2058989557 -3.0094010974 O -1.2934461712 0.2038907215 1.3279723188 H -0.9678137346 1.0948764571 1.6385410273 H -1.1205405469 -0.4591229325 2.0877975137 N -7.7382313360 0.2272471962 1.5544209981 H -7.5465394237 -0.3282467525 2.4346816199 H -8.2952523191 1.0427978622 1.8429874859 H -8.4411341542 -0.3747935297 1.0363573895 23 # ORCA AIMD Position Step 8, t=8.00 fs, E_Pot=-756.03921383 Hartree Al -1.6915605419 0.3113974429 -0.5214696516 O -1.7446261543 2.3607937656 -0.0992937644 H -0.9962492251 2.9394490060 -0.3426375600 H -2.6700125608 2.8523168793 -0.0284825159 O 0.1501069213 0.0561317191 -1.1148680270 H 0.5804371623 0.6548334264 -1.7673051667 H 0.7922997161 -0.6169181324 -0.8509115501 O -4.1276313270 0.3089989128 0.1974190416 H -4.9639722024 -0.0046032391 -0.2127285851 H -4.3153812845 0.1880254354 1.1707930527 O -1.8752350377 -1.6449139630 -1.0147490777 H -1.1566201488 -2.2889113886 -0.8639598486 H -2.7137427355 -2.1890188704 -0.8744790270 O -2.3252761477 0.4311114289 -2.4023759901 H -1.9953026957 -0.3381146715 -2.9457208503 H -2.5442702035 1.2022888608 -3.0103582703 O -1.2916015292 0.2047458970 1.3290791721 H -0.9871811096 1.1055942699 1.6239134808 H -1.1363847299 -0.4332414891 2.1026384890 N -7.7367250512 0.2268485334 1.5520952721 H -7.5798384471 -0.3293173810 2.4300562007 H -8.2920330840 1.0370788250 1.8455047464 H -8.4317645865 -0.3604627447 1.0226616178 23 # ORCA AIMD Position Step 9, t=9.00 fs, E_Pot=-756.04392077 Hartree Al -1.6931388681 0.3126472357 -0.5216510505 O -1.7455507855 2.3667848039 -0.0914582485 H -0.9928124989 2.9603233184 -0.3373364014 H -2.6396563090 2.8413037407 -0.0103659694 O 0.1438522716 0.0638394224 -1.1181392347 H 0.5655228474 0.6660779319 -1.7753216060 H 0.8070077326 -0.6144937363 -0.8536870739 O -4.1212085653 0.3046808820 0.1962957335 H -4.9723200200 0.0388740544 -0.2382554468 H -4.2950097103 0.1779118170 1.1622697597 O -1.8731476504 -1.6476186669 -1.0157855067 H -1.1388790350 -2.2872316259 -0.8717566259 H -2.7138191139 -2.1667581910 -0.8799746628 O -2.3300565689 0.4335598530 -2.4031745594 H -2.0157254291 -0.3380048727 -2.9390732911 H -2.5456946385 1.1928331234 -3.0073972581 O -1.2894860887 0.2055375897 1.3306683487 H -1.0081587374 1.1139487383 1.6123041972 H -1.1546309694 -0.4032543146 2.1093638887 N -7.7354526214 0.2255157098 1.5499186146 H -7.6135706391 -0.3262472213 2.4207926711 H -8.2882322004 1.0358976215 1.8486083883 H -8.4167890549 -0.3425284820 1.0099604062 23 # ORCA AIMD Position Step 10, t=10.00 fs, E_Pot=-756.04397956 Hartree Al -1.6953046406 0.3138113348 -0.5220167652 O -1.7467898012 2.3719866607 -0.0838508936 H -0.9936385165 2.9859819755 -0.3315383103 H -2.5991947451 2.8291869889 0.0066545435 O 0.1373498677 0.0718960462 -1.1214104736 H 0.5535130264 0.6765922131 -1.7846198603 H 0.8246486610 -0.6117432352 -0.8551962072 O -4.1140370641 0.3002590798 0.1951308214 H -4.9804026529 0.0843683366 -0.2634162836 H -4.2764376313 0.1688382148 1.1517435380 O -1.8712861259 -1.6501476367 -1.0163831257 H -1.1208004994 -2.2882706454 -0.8802321693 H -2.7120420889 -2.1428576369 -0.8862517912 O -2.3345305163 0.4362125477 -2.4036436635 H -2.0391586140 -0.3362542765 -2.9342903496 H -2.5477812271 1.1812421358 -3.0032409245 O -1.2872138270 0.2064669513 1.3323980526 H -1.0300215103 1.1212310560 1.6043721221 H -1.1741817833 -0.3735587931 2.1124766222 N -7.7342931511 0.2236424572 1.5478753584 H -7.6460291314 -0.3220714879 2.4105945199 H -8.2838798912 1.0395970919 1.8515356406 H -8.3995554843 -0.3237201294 0.9956205019 23 # ORCA AIMD Position Step 11, t=11.00 fs, E_Pot=-756.04002116 Hartree Al -1.6980586634 0.3148629012 -0.5225608320 O -1.7471160118 2.3761504691 -0.0766585009 H -1.0021445479 3.0124814659 -0.3238944002 H -2.5646803065 2.8239672925 0.0241908164 O 0.1309938115 0.0800110662 -1.1246047446 H 0.5438516643 0.6855957655 -1.7943482324 H 0.8396152503 -0.6031568378 -0.8574836469 O -4.1062234329 0.2957417774 0.1934641247 H -4.9843722485 0.1324921749 -0.2846910634 H -4.2615977281 0.1598713044 1.1430595211 O -1.8691454657 -1.6523444798 -1.0165723690 H -1.1067230022 -2.2900137088 -0.8898155514 H -2.7123890501 -2.1214728872 -0.8923054871 O -2.3386835571 0.4389449636 -2.4034666809 H -2.0644130762 -0.3356577755 -2.9329479054 H -2.5519457270 1.1723185283 -3.0013532283 O -1.2848835441 0.2077897744 1.3338456012 H -1.0521851901 1.1287524169 1.6005222127 H -1.1940591150 -0.3492901458 2.1180571524 N -7.7331149314 0.2217618315 1.5459715982 H -7.6759687100 -0.3202141422 2.4036685333 H -8.2782205802 1.0471984902 1.8530745325 H -8.3838904497 -0.3069794740 0.9764630199 23 # ORCA AIMD Position Step 12, t=12.00 fs, E_Pot=-756.04019948 Hartree Al -1.7014042755 0.3157823089 -0.5232764560 O -1.7454304601 2.3789742410 -0.0700402245 H -1.0195046397 3.0370619818 -0.3137454722 H -2.5523601803 2.8335606352 0.0445111115 O 0.1250567568 0.0880565252 -1.1277189568 H 0.5357434277 0.6923757048 -1.8035968403 H 0.8481579974 -0.5854695926 -0.8616482210 O -4.0978157352 0.2911521589 0.1909328236 H -4.9814057251 0.1832966222 -0.2993636016 H -4.2519536230 0.1503007188 1.1391156019 O -1.8663359615 -1.6540719681 -1.0163848720 H -1.0998223132 -2.2911569452 -0.9007210600 H -2.7180484362 -2.1058101382 -0.8973838381 O -2.3425110791 0.4416595105 -2.4024279204 H -2.0907494224 -0.3382240327 -2.9359137041 H -2.5593010895 1.1697793143 -3.0042856516 O -1.2825440032 0.2097041740 1.3347022533 H -1.0743166479 1.1372763196 1.6008229679 H -1.2138505529 -0.3340519434 2.1307352173 N -7.7318390102 0.2203121878 1.5442492973 H -7.7029261292 -0.3231836203 2.4027466417 H -8.2701874844 1.0569901455 1.8519018217 H -8.3723945045 -0.2941093084 0.9502634106 23 # ORCA AIMD Position Step 13, t=13.00 fs, E_Pot=-756.04598823 Hartree Al -1.7053295238 0.3165558863 -0.5241530584 O -1.7416539958 2.3804987654 -0.0640377532 H -1.0441477876 3.0586483473 -0.3013968700 H -2.5651810476 2.8584088107 0.0685251547 O 0.1196716500 0.0960271811 -1.1307945938 H 0.5284247330 0.6965930669 -1.8117279501 H 0.8490305730 -0.5582799032 -0.8676057858 O -4.0888152012 0.2865345659 0.1874440184 H -4.9706617808 0.2360539943 -0.3061144455 H -4.2482599255 0.1399686682 1.1400831995 O -1.8628064116 -1.6552406437 -1.0158380575 H -1.1011971585 -2.2917260506 -0.9127868928 H -2.7290739115 -2.0969771191 -0.9012894556 O -2.3460143295 0.4443333000 -2.4005573661 H -2.1180150317 -0.3440842035 -2.9427372698 H -2.5699732646 1.1741719194 -3.0120043187 O -1.2801984461 0.2122272385 1.3349717011 H -1.0962223353 1.1466554943 1.6049837603 H -1.2337212094 -0.3279540958 2.1503989217 N -7.7305076228 0.2194406837 1.5427797451 H -7.7270494087 -0.3314846272 2.4074776220 H -8.2589840291 1.0672178524 1.8469742218 H -8.3651163913 -0.2848240139 0.9173869041 23 # ORCA AIMD Position Step 14, t=14.00 fs, E_Pot=-756.04930676 Hartree Al -1.7097997569 0.3171777676 -0.5251729554 O -1.7368652224 2.3812194195 -0.0585049581 H -1.0721839642 3.0779677457 -0.2880390990 H -2.5901864034 2.8896422956 0.0945703725 O 0.1148044567 0.1040196226 -1.1338993899 H 0.5213200115 0.6985261399 -1.8186622058 H 0.8437764280 -0.5240947972 -0.8740683996 O -4.0791781784 0.2819302740 0.1832167414 H -4.9535844971 0.2895852767 -0.3053408971 H -4.2504159477 0.1293316063 1.1431125071 O -1.8588940868 -1.6558112886 -1.0149364205 H -1.1095316407 -2.2931851855 -0.9255161296 H -2.7419160226 -2.0938589740 -0.9043795380 O -2.3492183606 0.4470228101 -2.3981501739 H -2.1464734556 -0.3513931361 -2.9516293254 H -2.5829540151 1.1826459614 -3.0216697800 O -1.2778360909 0.2152009342 1.3349793430 H -1.1177689344 1.1558740559 1.6123651513 H -1.2539926879 -0.3277894199 2.1719953731 N -7.7292755231 0.2189676342 1.5416204641 H -7.7487801217 -0.3435162513 2.4144671094 H -8.2444585381 1.0766712247 1.8378412765 H -8.3596424198 -0.2769400928 0.8810733773 23 # ORCA AIMD Position Step 15, t=15.00 fs, E_Pot=-756.04755845 Hartree Al -1.7147822921 0.3176523718 -0.5263172666 O -1.7323618241 2.3816746467 -0.0531908258 H -1.0988601051 3.0970558968 -0.2752502024 H -2.6117859250 2.9165866446 0.1200303334 O 0.1102205298 0.1122524990 -1.1371308716 H 0.5140832050 0.6991108877 -1.8250245890 H 0.8366321554 -0.4877295564 -0.8787112907 O -4.0687749623 0.2773361798 0.1786458807 H -4.9334715250 0.3430519127 -0.2990365033 H -4.2575977626 0.1191314814 1.1440019039 O -1.8551425646 -1.6557572803 -1.0136786743 H -1.1216210261 -2.2980277166 -0.9383259739 H -2.7515051504 -2.0941866922 -0.9072545969 O -2.3521862059 0.4498200956 -2.3956166356 H -2.1765387097 -0.3573591206 -2.9601684338 H -2.5967059636 1.1909203832 -3.0292312687 O -1.2754556491 0.2184276520 1.3351643147 H -1.1388970427 1.1635441913 1.6221374783 H -1.2747747391 -0.3293222830 2.1888628819 N -7.7283103392 0.2185240159 1.5407708761 H -7.7686443016 -0.3566185041 2.4191051983 H -8.2271124292 1.0850876602 1.8247152774 H -8.3526171924 -0.2676513344 0.8458307151 23 # ORCA AIMD Position Step 16, t=16.00 fs, E_Pot=-756.04561474 Hartree Al -1.7202540916 0.3179892382 -0.5275668980 O -1.7290171116 2.3822115071 -0.0478766406 H -1.1202893785 3.1178028577 -0.2643771455 H -2.6201975771 2.9319511661 0.1429179898 O 0.1055593881 0.1210000904 -1.1405953350 H 0.5065781591 0.6996747686 -1.8319608403 H 0.8332890871 -0.4548339051 -0.8787030099 O -4.0574330968 0.2727064759 0.1741158689 H -4.9142346003 0.3963209863 -0.2900068045 H -4.2685956408 0.1100026788 1.1393150614 O -1.8520484504 -1.6550479718 -1.0120619198 H -1.1338231493 -2.3087256098 -0.9507923502 H -2.7538159139 -2.0958315689 -0.9104045034 O -2.3549987645 0.4527982359 -2.3933075966 H -2.2084174100 -0.3595920371 -2.9661981570 H -2.6098882870 1.1955472831 -3.0312930202 O -1.2730767730 0.2217709062 1.3358697501 H -1.1595243866 1.1684748146 1.6334840160 H -1.2958724104 -0.3293825034 2.1959096758 N -7.7277030181 0.2177342422 1.5401651562 H -7.7870894728 -0.3683045026 2.4175767926 H -8.2078891595 1.0931253433 1.8083376962 H -8.3413373796 -0.2548144152 0.8156061227 23 # ORCA AIMD Position Step 17, t=17.00 fs, E_Pot=-756.04807519 Hartree Al -1.7261915724 0.3181978468 -0.5288997224 O -1.7271820165 2.3830579578 -0.0424505318 H -1.1347213555 3.1402332976 -0.2560547097 H -2.6117923971 2.9322485931 0.1622239145 O 0.1005398487 0.1304322528 -1.1443522602 H 0.4987970656 0.7014720490 -1.8406892722 H 0.8379505857 -0.4292935625 -0.8718559526 O -4.0450610252 0.2679917625 0.1698549210 H -4.8985446377 0.4497154966 -0.2807080640 H -4.2821109241 0.1021993039 1.1277006022 O -1.8498600763 -1.6536989074 -1.0100837050 H -1.1438797564 -2.3261987323 -0.9627904423 H -2.7473610347 -2.0975259762 -0.9140245597 O -2.3577260445 0.4559864905 -2.3914156304 H -2.2419057987 -0.3570155531 -2.9684385377 H -2.6217735315 1.1951102085 -3.0261471574 O -1.2707373992 0.2251740143 1.3372453101 H -1.1794398946 1.1701043230 1.6457475636 H -1.3169135759 -0.3267172218 2.1909761324 N -7.7274339501 0.2163484945 1.5396901351 H -7.8044594310 -0.3770282911 2.4080265455 H -8.1878677040 1.1019450333 1.7897783749 H -8.3245800987 -0.2375968983 0.7926971424 23 # ORCA AIMD Position Step 18, t=18.00 fs, E_Pot=-756.05358868 Hartree Al -1.7325523373 0.3182844852 -0.5302884025 O -1.7267551063 2.3843914173 -0.0369311454 H -1.1426384191 3.1619100224 -0.2501359072 H -2.5879464064 2.9172318749 0.1779069453 O 0.0951795856 0.1404706741 -1.1483554779 H 0.4907273749 0.7051586902 -1.8519222161 H 0.8501800417 -0.4109058327 -0.8579467948 O -4.0317684696 0.2631999033 0.1658661463 H -4.8862736182 0.5032812268 -0.2723285549 H -4.2969747510 0.0954593925 1.1102707535 O -1.8484893200 -1.6518275617 -1.0077508432 H -1.1519354985 -2.3487215597 -0.9744452108 H -2.7336566185 -2.0990886783 -0.9179759751 O -2.3604026986 0.4593634165 -2.3899428537 H -2.2763830563 -0.3502541997 -2.9667668754 H -2.6324083442 1.1905751958 -3.0141267760 O -1.2684830649 0.2286468834 1.3392177071 H -1.1982652250 1.1687474009 1.6585206903 H -1.3375415629 -0.3221793933 2.1751916555 N -7.7273795719 0.2143300413 1.5392139222 H -7.8210702119 -0.3825528136 2.3910207816 H -8.1679132366 1.1125415153 1.7702304304 H -8.3028437290 -0.2166452513 0.7772461338 23 # ORCA AIMD Position Step 19, t=19.00 fs, E_Pot=-756.05652594 Hartree Al -1.7392826768 0.3182544362 -0.5317014498 O -1.7272340922 2.3862610665 -0.0314561231 H -1.1458329475 3.1790404730 -0.2460002389 H -2.5551369362 2.8900963371 0.1912029481 O 0.0897962709 0.1508432656 -1.1524689164 H 0.4822341967 0.7105235416 -1.8655109934 H 0.8649108821 -0.3957422002 -0.8389372817 O -4.0178454851 0.2584273870 0.1619464726 H -4.8743856819 0.5562491954 -0.2646895166 H -4.3123429657 0.0890123370 1.0901123755 O -1.8475653247 -1.6496303300 -1.0050871599 H -1.1599104393 -2.3723560569 -0.9859517075 H -2.7169293835 -2.1013831791 -0.9218493527 O -2.3630174942 0.4628635342 -2.3887050108 H -2.3110589815 -0.3415075926 -2.9621981871 H -2.6426607233 1.1851206066 -2.9975045278 O -1.2663449162 0.2322700371 1.3414984255 H -1.2155476676 1.1655193992 1.6717028151 H -1.3576810116 -0.3186346920 2.1528273383 N -7.7273309562 0.2119012936 1.5386161387 H -7.8373725000 -0.3860782200 2.3695061453 H -8.1483556429 1.1250668071 1.7507847925 H -8.2782309715 -0.1939205679 0.7670060739 23 # ORCA AIMD Position Step 20, t=20.00 fs, E_Pot=-756.05427622 Hartree Al -1.7463342515 0.3181122787 -0.5331094123 O -1.7277603768 2.3884528327 -0.0262652832 H -1.1462137416 3.1883486962 -0.2429776252 H -2.5253572310 2.8577994339 0.2050700079 O 0.0847847573 0.1612826219 -1.1565493248 H 0.4730210036 0.7166030463 -1.8804835437 H 0.8757961231 -0.3789181327 -0.8177879168 O -4.0036162745 0.2538323499 0.1578090154 H -4.8586728990 0.6071812393 -0.2570872932 H -4.3277075461 0.0817849843 1.0709878544 O -1.8466298847 -1.6473023572 -1.0021273960 H -1.1697877071 -2.3927003593 -0.9974241439 H -2.7026370626 -2.1057880078 -0.9251369444 O -2.3655221317 0.4663998741 -2.3874009827 H -2.3453041796 -0.3338140952 -2.9564572214 H -2.6539985119 1.1831995100 -2.9797063263 O -1.2643213459 0.2361813456 1.3436691386 H -1.2308937560 1.1619573070 1.6854934519 H -1.3777196722 -0.3202225899 2.1300550768 N -7.7270277517 0.2094967190 1.5378111011 H -7.8540584272 -0.3899217898 2.3480416591 H -8.1289439708 1.1386116532 1.7323181618 H -8.2538664508 -0.1721532656 0.7577534913 23 # ORCA AIMD Position Step 21, t=21.00 fs, E_Pot=-756.05209059 Hartree Al -1.7536711757 0.3178662261 -0.5344857481 O -1.7272942412 2.3905012970 -0.0216672255 H -1.1452255591 3.1882404684 -0.2405997360 H -2.5139304173 2.8296237752 0.2239484941 O 0.0804244186 0.1716425339 -1.1605014287 H 0.4627691435 0.7221434074 -1.8955283643 H 0.8781634921 -0.3568104653 -0.7971589796 O -3.9893310556 0.2495764428 0.1532364900 H -4.8355901619 0.6545475182 -0.2490979133 H -4.3426304760 0.0727192256 1.0556625173 O -1.8453567489 -1.6450018017 -0.9989032519 H -1.1823750631 -2.4064055519 -1.0088528506 H -2.6952399721 -2.1132310270 -0.9274441222 O -2.3678606807 0.4699021098 -2.3857503245 H -2.3788407137 -0.3297847477 -2.9511915101 H -2.6678425002 1.1887079214 -2.9638119538 O -1.2623864655 0.2405067478 1.3453483759 H -1.2440338448 1.1594293253 1.7002696134 H -1.3983213856 -0.3306672167 2.1123606957 N -7.7262139137 0.2076041239 1.5367527012 H -7.8720344359 -0.3965604109 2.3312195913 H -8.1091428277 1.1515447300 1.7155449833 H -8.2328248497 -0.1539434820 0.7447267041 23 # ORCA AIMD Position Step 22, t=22.00 fs, E_Pot=-756.05557159 Hartree Al -1.7612565834 0.3175309317 -0.5358045969 O -1.7252573258 2.3920203248 -0.0178654375 H -1.1436084690 3.1793068796 -0.2387051883 H -2.5295922638 2.8113557064 0.2509006113 O 0.0768016450 0.1818965732 -1.1642836040 H 0.4513433096 0.7260596183 -1.9095046157 H 0.8702522187 -0.3279055746 -0.7786942771 O -3.9751542683 0.2457752436 0.1481920720 H -4.8033649362 0.6972296480 -0.2409841737 H -4.3563204722 0.0611051048 1.0447234281 O -1.8437243954 -1.6428684965 -0.9954335160 H -1.1968261973 -2.4119941084 -1.0201442955 H -2.6959865885 -2.1230801023 -0.9286508412 O -2.3700215743 0.4733661373 -2.3836545483 H -2.4116479757 -0.3303107127 -2.9471525956 H -2.6846419321 1.2027746592 -2.9508948784 O -1.2605322974 0.2452303202 1.3464041134 H -1.2548181516 1.1585686160 1.7163606804 H -1.4197540559 -0.3507910105 2.1013110760 N -7.7247317899 0.2065316485 1.5354129959 H -7.8920934276 -0.4071337005 2.3215643489 H -8.0885850410 1.1622000144 1.7011378784 H -8.2167580739 -0.1407119893 0.7250425265 23 # ORCA AIMD Position Step 23, t=23.00 fs, E_Pot=-756.05980786 Hartree Al -1.7690344206 0.3171305328 -0.5370376639 O -1.7221566794 2.3929932914 -0.0147333852 H -1.1412228666 3.1644072253 -0.2374968678 H -2.5647963474 2.8005873849 0.2839054073 O 0.0737942947 0.1920932160 -1.1678965303 H 0.4389667821 0.7277559847 -1.9218365562 H 0.8535025442 -0.2929023105 -0.7626778067 O -3.9611898503 0.2424706925 0.1428345284 H -4.7623656792 0.7348569424 -0.2337140017 H -4.3674971555 0.0467427562 1.0365726432 O -1.8420344369 -1.6410247535 -0.9917268600 H -1.2107613728 -2.4100833123 -1.0312007064 H -2.7025226532 -2.1329485366 -0.9288915371 O -2.3720728701 0.4768656492 -2.3812568280 H -2.4436909617 -0.3340335478 -2.9438578539 H -2.7033758698 1.2228659507 -2.9395419920 O -1.2588090445 0.2501329748 1.3470148496 H -1.2631848472 1.1589964387 1.7338178696 H -1.4412739689 -0.3773964923 2.0937347537 N -7.7225964667 0.2062406333 1.5337489824 H -7.9144591276 -0.4203677231 2.3182032903 H -8.0673933921 1.1695435225 1.6897673626 H -8.2050903326 -0.1321243122 0.6996053590 23 # ORCA AIMD Position Step 24, t=24.00 fs, E_Pot=-756.05900479 Hartree Al -1.7769479690 0.3166963953 -0.5381575671 O -1.7191603596 2.3935337300 -0.0118900814 H -1.1370205980 3.1481145741 -0.2375101669 H -2.6024041160 2.7910891296 0.3172595992 O 0.0710685563 0.2023559087 -1.1713937143 H 0.4262391777 0.7272566339 -1.9327444214 H 0.8324028045 -0.2543728571 -0.7477683634 O -3.9474360871 0.2396107128 0.1374277232 H -4.7148720572 0.7681530601 -0.2287475972 H -4.3747644553 0.0298464727 1.0284662286 O -1.8407634075 -1.6395226555 -0.9877783541 H -1.2208608438 -2.4031028403 -1.0420467819 H -2.7106129106 -2.1397631742 -0.9283919081 O -2.3741496664 0.4805152234 -2.3788377532 H -2.4748106262 -0.3380442164 -2.9399868433 H -2.7220660051 1.2442204712 -2.9270210862 O -1.2573120809 0.2548980313 1.3475136945 H -1.2691576397 1.1594862170 1.7523729840 H -1.4613392566 -0.4049420823 2.0842990180 N -7.7199650378 0.2063750765 1.5316877961 H -7.9386425094 -0.4330128382 2.3175185023 H -8.0461628048 1.1735759862 1.6819957780 H -8.1955412877 -0.1264720937 0.6726181327 23 # ORCA AIMD Position Step 25, t=25.00 fs, E_Pot=-756.05565479 Hartree Al -1.7849570286 0.3162613484 -0.5391402816 O -1.7172866955 2.3936183682 -0.0089658813 H -1.1296831554 3.1351420427 -0.2393343377 H -2.6278597501 2.7786124627 0.3456585732 O 0.0681398274 0.2128613153 -1.1748789112 H 0.4140319674 0.7250946004 -1.9431710683 H 0.8134530878 -0.2158729855 -0.7312024604 O -3.9337599771 0.2370602608 0.1322253311 H -4.6643806987 0.7989154528 -0.2276866929 H -4.3771326099 0.0108379693 1.0177990478 O -1.8403604934 -1.6383187527 -0.9835688265 H -1.2238600306 -2.3942590231 -1.0528811882 H -2.7163658286 -2.1411299725 -0.9273128301 O -2.3764006731 0.4844177359 -2.3766528598 H -2.5047614776 -0.3392826577 -2.9341912698 H -2.7387680354 1.2622419796 -2.9109524331 O -1.2561381697 0.2592556482 1.3481855157 H -1.2728149321 1.1584885806 1.7715698619 H -1.4783336494 -0.4282266442 2.0686699367 N -7.7170276256 0.2064537915 1.5291457974 H -7.9636976290 -0.4414215304 2.3152222595 H -8.0257383831 1.1752525401 1.6781795121 H -8.1855310896 -0.1216824300 0.6491987303 23 # ORCA AIMD Position Step 26, t=26.00 fs, E_Pot=-756.05537707 Hartree Al -1.7930318098 0.3158548381 -0.5399641266 O -1.7170639566 2.3931558257 -0.0057529382 H -1.1189652270 3.1282052563 -0.2430831621 H -2.6332619306 2.7619819094 0.3659571087 O 0.0645479009 0.2237452716 -1.1784437923 H 0.4033219991 0.7220156450 -1.9543986840 H 0.8025971166 -0.1802946815 -0.7101030760 O -3.9199536252 0.2346552925 0.1273871799 H -4.6145160000 0.8293477331 -0.2317460901 H -4.3743692809 -0.0098072778 1.0029608111 O -1.8410835945 -1.6373251951 -0.9790775448 H -1.2178208228 -2.3859136525 -1.0639628614 H -2.7175983070 -2.1361486251 -0.9256901821 O -2.3789334716 0.4886336248 -2.3748302727 H -2.5333125625 -0.3357102646 -2.9257743494 H -2.7522832570 1.2741173800 -2.8903116012 O -1.2553514958 0.2630488762 1.3491606897 H -1.2742488249 1.1547129019 1.7909574221 H -1.4911345417 -0.4440503351 2.0450342927 N -7.7139192142 0.2060699396 1.5260622495 H -7.9886116887 -0.4429791757 2.3081609098 H -8.0069523122 1.1759693631 1.6784123740 H -8.1733017352 -0.1161353733 0.6331998313 23 # ORCA AIMD Position Step 27, t=27.00 fs, E_Pot=-756.05947661 Hartree Al -1.8011315494 0.3154991215 -0.5406087693 O -1.7185019739 2.3921216023 -0.0022457096 H -1.1066778800 3.1267987629 -0.2480047147 H -2.6168515123 2.7423057956 0.3772513587 O 0.0600942129 0.2349846347 -1.1820546518 H 0.3949688173 0.7185864715 -1.9674463824 H 0.8018228682 -0.1480748233 -0.6837442503 O -3.9058435248 0.2322897458 0.1229287665 H -4.5677808087 0.8608378010 -0.2410987267 H -4.3671613554 -0.0316409992 0.9837080641 O -1.8429007305 -1.6364811391 -0.9743059072 H -1.2031875073 -2.3782526704 -1.0753754386 H -2.7143430666 -2.1256775544 -0.9234434770 O -2.3817768389 0.4931678342 -2.3733414583 H -2.5603596814 -0.3269245548 -2.9150309357 H -2.7624676147 1.2794566951 -2.8657205682 O -1.2549648303 0.2662414169 1.3503884393 H -1.2735539396 1.1475561330 1.8102663154 H -1.4994096118 -0.4518564960 2.0143755787 N -7.7106876891 0.2050208636 1.5224315833 H -8.0126256895 -0.4368476373 2.2951872719 H -7.9903886641 1.1768779836 1.6824647363 H -8.1583808901 -0.1090274206 0.6260948798 23 # ORCA AIMD Position Step 28, t=28.00 fs, E_Pot=-756.06332363 Hartree Al -1.8092006746 0.3152071837 -0.5410569284 O -1.7211311977 2.3905446796 0.0013560619 H -1.0962412121 3.1278812439 -0.2526432486 H -2.5828423834 2.7225711250 0.3810756810 O 0.0549403637 0.2463933375 -1.1855093190 H 0.3894584020 0.7148973287 -1.9825064164 H 0.8079214736 -0.1169577538 -0.6547994704 O -3.8913578231 0.2299965288 0.1186942230 H -4.5246979690 0.8927864582 -0.2543990866 H -4.3570951202 -0.0543330933 0.9612087099 O -1.8454840028 -1.6357592436 -0.9692886718 H -1.1828485091 -2.3693017390 -1.0868660960 H -2.7088489878 -2.1122411684 -0.9204226138 O -2.3848645380 0.4979664968 -2.3720120281 H -2.5860482003 -0.3142343526 -2.9032389440 H -2.7703139161 1.2803644013 -2.8392965977 O -1.2549291980 0.2689205726 1.3516459721 H -1.2708354112 1.1372787136 1.8295327440 H -1.5037745823 -0.4539450940 1.9802301834 N -7.7072816254 0.2033724619 1.5183257124 H -8.0355096206 -0.4241925253 2.2773819848 H -7.9762292692 1.1783028304 1.6897130285 H -8.1416607609 -0.1004517262 0.6265515599 23 # ORCA AIMD Position Step 29, t=29.00 fs, E_Pot=-756.06213394 Hartree Al -1.8171881401 0.3149830131 -0.5412948662 O -1.7240550827 2.3883708518 0.0046567548 H -1.0910730437 3.1278469290 -0.2554989877 H -2.5421713103 2.7077352912 0.3820612712 O 0.0494473989 0.2577671515 -1.1885478418 H 0.3867232343 0.7104758234 -1.9987371409 H 0.8150245264 -0.0837319303 -0.6279104142 O -3.8764806106 0.2279422374 0.1143915179 H -4.4841969918 0.9227143579 -0.2690970238 H -4.3463675127 -0.0777645142 0.9375789065 O -1.8483271062 -1.6351098471 -0.9640768900 H -1.1609528520 -2.3563147021 -1.0979284769 H -2.7048994146 -2.0994590558 -0.9164591896 O -2.3880539165 0.5029339073 -2.3705718077 H -2.6108611439 -0.3001846915 -2.8923066408 H -2.7777457721 1.2808861165 -2.8140493178 O -1.2551383570 0.2712917568 1.3525869197 H -1.2662127690 1.1248453443 1.8491361257 H -1.5057341040 -0.4551294968 1.9478577375 N -7.7035477444 0.2014332949 1.5138944088 H -8.0577699363 -0.4079023321 2.2577018366 H -7.9642165329 1.1796753294 1.6991618554 H -8.1251447818 -0.0912540052 0.6306105562 23 # ORCA AIMD Position Step 30, t=30.00 fs, E_Pot=-756.05853619 Hartree Al -1.8250611998 0.3148254155 -0.5413116708 O -1.7261192825 2.3853688604 0.0071169210 H -1.0931237268 3.1242323463 -0.2556673778 H -2.5112791184 2.7043491461 0.3878093616 O 0.0439579487 0.2690012215 -1.1909889651 H 0.3861789192 0.7045073853 -2.0145520064 H 0.8179264738 -0.0460104061 -0.6073042587 O -3.8611823280 0.2263420719 0.1096952553 H -4.4448642649 0.9474781372 -0.2823461738 H -4.3372295861 -0.1019516265 0.9150143690 O -1.8509529023 -1.6344324722 -0.9587098350 H -1.1413645212 -2.3373150031 -1.1080351878 H -2.7060831844 -2.0908892180 -0.9114586252 O -2.3911857646 0.5079735903 -2.3687544502 H -2.6354839674 -0.2875083877 -2.8841105500 H -2.7868967626 1.2854491600 -2.7928237061 O -1.2554675497 0.2735971560 1.3528570665 H -1.2598074517 1.1115254988 1.8696632762 H -1.5070869444 -0.4610249690 1.9224687981 N -7.6992596269 0.1996325405 1.5093434007 H -8.0805448017 -0.3917316786 2.2399980092 H -7.9538190219 1.1799817580 1.7095771085 H -8.1113883108 -0.0826449085 0.6327438468 23 # ORCA AIMD Position Step 31, t=31.00 fs, E_Pot=-756.06000635 Hartree Al -1.8327982261 0.3147342205 -0.5410971381 O -1.7265294263 2.3812697612 0.0083214473 H -1.1021202083 3.1166222055 -0.2532177495 H -2.5030814958 2.7173959119 0.4049492372 O 0.0386796751 0.2800959957 -1.1927810347 H 0.3869430164 0.6962215630 -2.0282366127 H 0.8138183185 -0.0029199279 -0.5953346979 O -3.8454121548 0.2253527273 0.1043764377 H -4.4060645667 0.9646406302 -0.2919065847 H -4.3313068392 -0.1267209819 0.8947449374 O -1.8531255062 -1.6336086391 -0.9531975971 H -1.1265597282 -2.3119685719 -1.1168604624 H -2.7135148889 -2.0886684165 -0.9055117921 O -2.3941742877 0.5130476757 -2.3664234130 H -2.6604273801 -0.2778402630 -2.8797337207 H -2.7989520988 1.2965488106 -2.7770894417 O -1.2558445986 0.2759449346 1.3522627213 H -1.2517361500 1.0983723770 1.8915878358 H -1.5088004661 -0.4748807722 1.9067852102 N -7.6942150980 0.1983248662 1.5048839174 H -8.1049787903 -0.3789265941 2.2273824157 H -7.9444842461 1.1784252893 1.7196751249 H -8.1025449953 -0.0755295368 0.6280660979 23 # ORCA AIMD Position Step 32, t=32.00 fs, E_Pot=-756.06477390 Hartree Al -1.8403652078 0.3147154123 -0.5406416468 O -1.7256409111 2.3760836003 0.0083942140 H -1.1154735043 3.1068934319 -0.2492894876 H -2.5145349262 2.7451676103 0.4325476991 O 0.0336574085 0.2910940427 -1.1939892795 H 0.3880978892 0.6852522283 -2.0385926607 H 0.8027595768 0.0448904979 -0.5919598155 O -3.8291567678 0.2249941296 0.0983995682 H -4.3684723562 0.9733590634 -0.2966860948 H -4.3290845677 -0.1513163036 0.8763969555 O -1.8549516933 -1.6325381092 -0.9475240396 H -1.1170930625 -2.2818281013 -1.1244300976 H -2.7246710246 -2.0928303158 -0.8989534620 O -2.3970714570 0.5182048239 -2.3636503348 H -2.6855978242 -0.2708900010 -2.8789792646 H -2.8132828816 1.3131620876 -2.7663505302 O -1.2562987655 0.2781805290 1.3508798939 H -1.2421329055 1.0857913012 1.9148605440 H -1.5102029544 -0.4951566489 1.8996848399 N -7.6883816954 0.1976081471 1.5006632567 H -8.1312313030 -0.3708980058 2.2205760408 H -7.9358450645 1.1749397474 1.7283057730 H -8.0993040028 -0.0698189714 0.6149744209 23 # ORCA AIMD Position Step 33, t=33.00 fs, E_Pot=-756.06571860 Hartree Al -1.8477222307 0.3147806362 -0.5399374507 O -1.7246711960 2.3700976111 0.0079325846 H -1.1290329048 3.0985904105 -0.2457890263 H -2.5304453973 2.7799042045 0.4629060122 O 0.0287571455 0.3020559070 -1.1947757534 H 0.3888992232 0.6717892701 -2.0454274473 H 0.7876440007 0.0956689255 -0.5946108238 O -3.8124372213 0.2251192021 0.0919204528 H -4.3339630474 0.9748219501 -0.2969518271 H -4.3298410536 -0.1743898699 0.8581716358 O -1.8568113599 -1.6311270143 -0.9416436421 H -1.1115058403 -2.2499921019 -1.1312154468 H -2.7345876614 -2.1018259682 -0.8922723633 O -2.4000570756 0.5235537308 -2.3606720104 H -2.7102315285 -0.2646500288 -2.8804882213 H -2.8277385740 1.3314347095 -2.7586635154 O -1.2569324294 0.2799670831 1.3489967374 H -1.2311580603 1.0733524802 1.9387071531 H -1.5094233064 -0.5165503130 1.8973383524 N -7.6819563022 0.1972756417 1.4967081605 H -8.1579522191 -0.3668337751 2.2174416639 H -7.9277711157 1.1703150013 1.7346294436 H -8.1004887931 -0.0642795971 0.5961657402 23 # ORCA AIMD Position Step 34, t=34.00 fs, E_Pot=-756.06295741 Hartree Al -1.8548441766 0.3149440572 -0.5389781217 O -1.7247368948 2.3636322969 0.0075408191 H -1.1388177972 3.0950891802 -0.2446353706 H -2.5370333195 2.8133672910 0.4882798535 O 0.0236832143 0.3130545116 -1.1953630442 H 0.3889077144 0.6565018746 -2.0497463013 H 0.7735437804 0.1473052898 -0.5986432234 O -3.7952580699 0.2254498829 0.0851969451 H -4.3051362272 0.9720771842 -0.2941563184 H -4.3321136126 -0.1944495799 0.8377752133 O -1.8591649818 -1.6292654591 -0.9354829567 H -1.1069525704 -2.2201472529 -1.1380582859 H -2.7383715654 -2.1137327996 -0.8859306031 O -2.4033579145 0.5292061281 -2.3577646172 H -2.7332412411 -0.2565270740 -2.8824301985 H -2.8398214808 1.3469966938 -2.7518123457 O -1.2578474591 0.2809830483 1.3469542474 H -1.2189796009 1.0600426597 1.9617781172 H -1.5045689740 -0.5333474574 1.8956285418 N -7.6752733519 0.1969471024 1.4929397131 H -8.1827533822 -0.3646031913 2.2142419105 H -7.9202819835 1.1659052889 1.7381990169 H -8.1037808013 -0.0571528621 0.5769007046 23 # ORCA AIMD Position Step 35, t=35.00 fs, E_Pot=-756.06160219 Hartree Al -1.8617181268 0.3152181351 -0.5377593022 O -1.7264063792 2.3570065566 0.0075735710 H -1.1429067199 3.0972772984 -0.2469208356 H -2.5271481427 2.8397482571 0.5040756608 O 0.0180963287 0.3241367561 -1.1959476040 H 0.3879832372 0.6402901704 -2.0534635737 H 0.7657958839 0.1981822074 -0.5989634379 O -3.7776113901 0.2256751542 0.0784861636 H -4.2846139661 0.9690296460 -0.2903230513 H -4.3343227651 -0.2103735532 0.8134245602 O -1.8623437547 -1.6268517821 -0.9289710660 H -1.1006676867 -2.1952356245 -1.1458199831 H -2.7330780601 -2.1272040047 -0.8802281651 O -2.4071572741 0.5352324424 -2.3551388796 H -2.7536494997 -0.2445689008 -2.8832729404 H -2.8477049506 1.3569034774 -2.7442309236 O -1.2590948644 0.2810422396 1.3450257033 H -1.2057629681 1.0448459916 1.9825149536 H -1.4945330546 -0.5419147391 1.8917559267 N -7.6686647562 0.1962633223 1.4892416983 H -8.2031680204 -0.3620729909 2.2074618942 H -7.9134028187 1.1630645862 1.7388868677 H -8.1068513969 -0.0469688174 0.5623038892 23 # ORCA AIMD Position Step 36, t=36.00 fs, E_Pot=-756.06442448 Hartree Al -1.8683251756 0.3156130367 -0.5362818806 O -1.7296963810 2.3506000898 0.0081072732 H -1.1421669523 3.1024507648 -0.2525465480 H -2.4995823082 2.8559330854 0.5089025984 O 0.0118339265 0.3352798958 -1.1965675022 H 0.3861420361 0.6239816742 -2.0586832509 H 0.7668035561 0.2477716273 -0.5928108249 O -3.7595484983 0.2255941621 0.0719528678 H -4.2739543342 0.9686303811 -0.2870812321 H -4.3353069053 -0.2218367387 0.7845788253 O -1.8663811595 -1.6238483152 -0.9220891091 H -1.0917647660 -2.1762006959 -1.1548367142 H -2.7185461362 -2.1419435252 -0.8752466403 O -2.4115332539 0.5416398321 -2.3528881578 H -2.7709146048 -0.2282521122 -2.8822969804 H -2.8507388197 1.3605612568 -2.7354160225 O -1.2606609844 0.2801196858 1.3433593085 H -1.1916602448 1.0273398297 1.9995657021 H -1.4792378075 -0.5416911827 1.8847949057 N -7.6623659690 0.1950292572 1.4855232592 H -8.2174536215 -0.3579943514 2.1950600112 H -7.9070283841 1.1625518493 1.7367429243 H -8.1081396226 -0.0330447113 0.5555129053 23 # ORCA AIMD Position Step 37, t=37.00 fs, E_Pot=-756.06872402 Hartree Al -1.8746329854 0.3161325193 -0.5345555943 O -1.7342125298 2.3447753852 0.0089870238 H -1.1390907580 3.1057023337 -0.2606718740 H -2.4579508831 2.8614779736 0.5042852778 O 0.0050489971 0.3464094218 -1.1970508127 H 0.3833213292 0.6080288509 -2.0667647454 H 0.7741750971 0.2963940158 -0.5814896422 O -3.7412532787 0.2252289910 0.0656230698 H -4.2726276102 0.9712566551 -0.2848731563 H -4.3345254344 -0.2294520834 0.7520345325 O -1.8709770864 -1.6202936587 -0.9148983737 H -1.0818430353 -2.1617961204 -1.1646301186 H -2.6973054514 -2.1587608491 -0.8708342816 O -2.4164331309 0.5483672065 -2.3509769838 H -2.7851137939 -0.2087110448 -2.8797767216 H -2.8495611681 1.3598843400 -2.7259689273 O -1.2624728620 0.2783407986 1.3419562065 H -1.1767922305 1.0080662646 2.0121686702 H -1.4595775726 -0.5353118309 1.8756991911 N -7.6564756208 0.1932684980 1.4817467716 H -8.2250603441 -0.3523366436 2.1769475726 H -7.9008275422 1.1642290454 1.7319281181 H -8.1071475767 -0.0156010873 0.5569739313 23 # ORCA AIMD Position Step 38, t=38.00 fs, E_Pot=-756.06968500 Hartree Al -1.8806040544 0.3167759508 -0.5325974480 O -1.7392682161 2.3396742896 0.0098499650 H -1.1360596842 3.1022848795 -0.2704473866 H -2.4105797819 2.8593333145 0.4950588497 O -0.0018777814 0.3574756768 -1.1971303017 H 0.3791572857 0.5923758911 -2.0776284028 H 0.7822195550 0.3444371829 -0.5692822454 O -3.7230198042 0.2248240517 0.0593900177 H -4.2779072434 0.9746502637 -0.2829726638 H -4.3321021376 -0.2347402436 0.7176743207 O -1.8756257299 -1.6162593704 -0.9075155777 H -1.0739573904 -2.1494836345 -1.1741146624 H -2.6736535363 -2.1792883370 -0.8666453087 O -2.4216913151 0.5553021732 -2.3492555100 H -2.7969668924 -0.1884378992 -2.8768696156 H -2.8459067392 1.3588912424 -2.7173825787 O -1.2644223635 0.2759512016 1.3406734944 H -1.1611934373 0.9885240599 2.0203577936 H -1.4370988996 -0.5281435673 1.8669991895 N -7.6509292426 0.1912078381 1.4779256241 H -8.2268374499 -0.3462930029 2.1549792128 H -7.8942607399 1.1671576319 1.7247368624 H -8.1044942150 0.0043626863 0.5643645843 23 # ORCA AIMD Position Step 39, t=39.00 fs, E_Pot=-756.06684257 Hartree Al -1.8862054753 0.3175421322 -0.5304272699 O -1.7440021779 2.3350674482 0.0101500707 H -1.1342373982 3.0892954330 -0.2815201763 H -2.3698022661 2.8563690665 0.4894745923 O -0.0085532743 0.3684987104 -1.1966112929 H 0.3729631643 0.5765920494 -2.0898021305 H 0.7852419508 0.3918625805 -0.5607548282 O -3.7051697334 0.2247216228 0.0530876936 H -4.2859440153 0.9755418366 -0.2802746980 H -4.3286008797 -0.2398119227 0.6838714741 O -1.8798551367 -1.6118213858 -0.9000600070 H -1.0708180224 -2.1367313049 -1.1821421246 H -2.6517450486 -2.2050511508 -0.8622449530 O -2.4270965186 0.5623236414 -2.3475196038 H -2.8075853124 -0.1704226080 -2.8751544438 H -2.8419301427 1.3623867494 -2.7114685444 O -1.2664066468 0.2732277477 1.3392889256 H -1.1447872742 0.9707822220 2.0248579445 H -1.4133732608 -0.5265765940 1.8617985010 N -7.6455059487 0.1892003635 1.4741015386 H -8.2248772055 -0.3419905999 2.1324851194 H -7.8867067908 1.1700649230 1.7156830366 H -8.1017206873 0.0253757685 0.5731748238 23 # ORCA AIMD Position Step 40, t=40.00 fs, E_Pot=-756.06576650 Hartree Al -1.8914075718 0.3184332901 -0.5280655083 O -1.7476784476 2.3304752156 0.0093385640 H -1.1333392543 3.0662783772 -0.2941585245 H -2.3474410375 2.8608373111 0.4964447519 O -0.0147236419 0.3795458178 -1.1954455399 H 0.3639554290 0.5601741776 -2.1011432388 H 0.7797600406 0.4382543553 -0.5588616131 O -3.6880015743 0.2252150942 0.0465854850 H -4.2931144991 0.9714336763 -0.2760892144 H -4.3245596033 -0.2468376696 0.6527846122 O -1.8834400084 -1.6070947030 -0.8926140323 H -1.0735083135 -2.1218884561 -1.1879825604 H -2.6335131582 -2.2360519228 -0.8572357554 O -2.4324935981 0.5693643223 -2.3456158741 H -2.8179527504 -0.1569200420 -2.8758882914 H -2.8390980293 1.3737479232 -2.7094509140 O -1.2683694619 0.2703199838 1.3376396353 H -1.1274471806 0.9568186147 2.0266535506 H -1.3892691493 -0.5349108536 1.8619513266 N -7.6399020095 0.1876065845 1.4703071131 H -8.2218543886 -0.3418170904 2.1132757339 H -7.8776453622 1.1718960877 1.7055782910 H -8.1007315658 0.0459116296 0.5781477597 23 # ORCA AIMD Position Step 41, t=41.00 fs, E_Pot=-756.06868848 Hartree Al -1.8961725294 0.3194570947 -0.5255361885 O -1.7502023482 2.3256275715 0.0072837747 H -1.1319116723 3.0352031247 -0.3090958893 H -2.3462790809 2.8752884605 0.5187539840 O -0.0203277252 0.3906715849 -1.1937195346 H 0.3515970014 0.5428302280 -2.1097447499 H 0.7652691544 0.4830696364 -0.5642484715 O -3.6718088007 0.2264522558 0.0398632456 H -4.2969040000 0.9615377736 -0.2705035224 H -4.3199373389 -0.2574591702 0.6257879608 O -1.8864674968 -1.6022761055 -0.8852169750 H -1.0810328750 -2.1045233236 -1.1915788347 H -2.6180040876 -2.2698861137 -0.8513217764 O -2.4378624667 0.5764518675 -2.3435409247 H -2.8283804672 -0.1483921624 -2.8793047515 H -2.8372937399 1.3929425057 -2.7111899798 O -1.2703066857 0.2671286085 1.3357583481 H -1.1091494906 0.9478102813 2.0264033678 H -1.3647178542 -0.5526431985 1.8665206200 N -7.6338837690 0.1866595244 1.4665196374 H -8.2198615531 -0.3473463601 2.1001802791 H -7.8668224766 1.1722110886 1.6955471907 H -8.1028302894 0.0647788325 0.5755214478 23 # ORCA AIMD Position Step 42, t=42.00 fs, E_Pot=-756.07033678 Hartree Al -1.9004503615 0.3206272158 -0.5228691303 O -1.7522251680 2.3206948961 0.0044463823 H -1.1278383557 2.9999487554 -0.3272426859 H -2.3578565012 2.8935149514 0.5500251166 O -0.0255113971 0.4018769076 -1.1916191276 H 0.3358587730 0.5245744173 -2.1146252536 H 0.7443240490 0.5260012592 -0.5751474107 O -3.6568873430 0.2283980025 0.0330343596 H -4.2963266826 0.9469491394 -0.2643685585 H -4.3137916934 -0.2723764284 0.6031879084 O -1.8892447193 -1.5976113905 -0.8778698704 H -1.0905101229 -2.0853555708 -1.1936056293 H -2.6026226069 -2.3023859201 -0.8442854496 O -2.4433161789 0.5836891725 -2.3414531390 H -2.8383355862 -0.1432884254 -2.8844255923 H -2.8349375064 1.4164743779 -2.7152019309 O -1.2722285428 0.2633621890 1.3338786589 H -1.0901038537 0.9436699557 2.0240189014 H -1.3392019450 -0.5748332393 1.8721433390 N -7.6274357108 0.1863655815 1.4626279977 H -8.2192672050 -0.3583051508 2.0937134667 H -7.8543303233 1.1713049854 1.6869173130 H -8.1078132662 0.0813354380 0.5650105565 23 # ORCA AIMD Position Step 43, t=43.00 fs, E_Pot=-756.06809585 Hartree Al -1.9041922572 0.3219624660 -0.5200928242 O -1.7545936091 2.3159700037 0.0014924271 H -1.1191650163 2.9649503192 -0.3492956206 H -2.3704497423 2.9067637118 0.5804231156 O -0.0306185017 0.4131144337 -1.1893832439 H 0.3173012875 0.5056600334 -2.1160962699 H 0.7220869686 0.5673822191 -0.5877303351 O -3.6434751891 0.2308525667 0.0263031541 H -4.2920568475 0.9303639736 -0.2590881856 H -4.3044631907 -0.2913327964 0.5843711878 O -1.8921302355 -1.5933063506 -0.8705370556 H -1.0980345293 -2.0657749226 -1.1952604150 H -2.5850284486 -2.3293540910 -0.8359250449 O -2.4490239666 0.5911972438 -2.3395834281 H -2.8468212166 -0.1389072347 -2.8895953092 H -2.8300420187 1.4394352661 -2.7195083756 O -1.2741192898 0.2587171203 1.3323067893 H -1.0707476648 0.9431636863 2.0187114783 H -1.3123805439 -0.5952122410 1.8749953899 N -7.6207708421 0.1865153178 1.4584452176 H -8.2185218803 -0.3724721581 2.0919433934 H -7.8405299513 1.1700305457 1.6809963217 H -8.1139178436 0.0954137796 0.5498325372 23 # ORCA AIMD Position Step 44, t=44.00 fs, E_Pot=-756.06513243 Hartree Al -1.9073547756 0.3234846985 -0.5172319550 O -1.7578667821 2.3116347123 -0.0011048613 H -1.1053738904 2.9332656416 -0.3751214695 H -2.3755114769 2.9092751202 0.6022984800 O -0.0360930689 0.4243064830 -1.1872273198 H 0.2969595071 0.4864375165 -2.1156033008 H 0.7047301346 0.6082326489 -0.5974390186 O -3.6317115759 0.2335153107 0.0199032394 H -4.2861773995 0.9153984103 -0.2562709085 H -4.2901515694 -0.3134043881 0.5682743370 O -1.8953676970 -1.5894806524 -0.8631739179 H -1.1001667356 -2.0470066249 -1.1977264904 H -2.5643194479 -2.3480319145 -0.8260215035 O -2.4551197782 0.5990614205 -2.3381244374 H -2.8529447818 -0.1326429828 -2.8932885966 H -2.8212105523 1.4577629913 -2.7225523483 O -1.2759293239 0.2530130548 1.3312869762 H -1.0516364947 0.9445146752 2.0094461241 H -1.2843170177 -0.6090305415 1.8724723579 N -7.6142027445 0.1868049087 1.4537702807 H -8.2151166065 -0.3866564213 2.0917049879 H -7.8258881495 1.1693436506 1.6788453833 H -8.1187133685 0.1070716720 0.5347826637 23 # ORCA AIMD Position Step 45, t=45.00 fs, E_Pot=-756.06504794 Hartree Al -1.9098975473 0.3252134942 -0.5143094129 O -1.7621739721 2.3077823792 -0.0031938251 H -1.0883837069 2.9054047732 -0.4031888166 H -2.3688905526 2.8992106400 0.6116841542 O -0.0422767493 0.4353792889 -1.1852280102 H 0.2761295703 0.4672424730 -2.1151541546 H 0.6965320960 0.6496134231 -0.6013855707 O -3.6216568398 0.2360785363 0.0140428346 H -4.2813823180 0.9054761381 -0.2572459893 H -4.2695449254 -0.3373506184 0.5538611546 O -1.8989631908 -1.5861754237 -0.8557772811 H -1.0955203927 -2.0293046294 -1.2014931599 H -2.5413469458 -2.3578134189 -0.8143393760 O -2.4616405688 0.6073018385 -2.3371596333 H -2.8563572055 -0.1229523637 -2.8947444796 H -2.8080995740 1.4695446409 -2.7237201462 O -1.2775924864 0.2462368135 1.3309242711 H -1.0332956514 0.9461056099 1.9955257881 H -1.2553705987 -0.6143662896 1.8638723965 N -7.6080010491 0.1869791765 1.4484532625 H -8.2068256922 -0.3979536823 2.0900888438 H -7.8108083428 1.1697639217 1.6811125455 H -8.1201375405 0.1164104521 0.5240842621 23 # ORCA AIMD Position Step 46, t=46.00 fs, E_Pot=-756.06738903 Hartree Al -1.9117813597 0.3271596431 -0.5113514967 O -1.7672596777 2.3044204615 -0.0049303232 H -1.0721624701 2.8799436583 -0.4306938945 H -2.3504317226 2.8782000571 0.6082981455 O -0.0492142832 0.4463123845 -1.1832521620 H 0.2560740174 0.4483573870 -2.1164149510 H 0.6972951964 0.6915307557 -0.6004214374 O -3.6133595753 0.2383331119 0.0088603919 H -4.2796843933 0.9024222319 -0.2624980871 H -4.2422677675 -0.3618874922 0.5404265749 O -1.9026496018 -1.5833595736 -0.8484209359 H -1.0854622356 -2.0117735979 -1.2059863036 H -2.5185293023 -2.3604104096 -0.8006482355 O -2.4685025197 0.6158585650 -2.3366358200 H -2.8574408900 -0.1097972298 -2.8942540998 H -2.7914546991 1.4754431045 -2.7235110784 O -1.2790516365 0.2385460821 1.3311545993 H -1.0160851126 0.9469671131 1.9770210579 H -1.2259651055 -0.6124658069 1.8504987819 N -7.6023072604 0.1869261180 1.4424371695 H -8.1925253216 -0.4046228374 2.0854035854 H -7.7955260045 1.1710001155 1.6879262620 H -8.1171435839 0.1235221592 0.5200932392 23 # ORCA AIMD Position Step 47, t=47.00 fs, E_Pot=-756.06838655 Hartree Al -1.9129747242 0.3293227670 -0.5083868822 O -1.7725920901 2.3013661348 -0.0067396483 H -1.0610464674 2.8551547704 -0.4545181504 H -2.3239435742 2.8513640764 0.5959238803 O -0.0566592664 0.4571654559 -1.1810446422 H 0.2376838541 0.4300317060 -2.1198070991 H 0.7027576629 0.7325329029 -0.5986455548 O -3.6068990159 0.2402449699 0.0043896381 H -4.2813418542 0.9055030648 -0.2713118667 H -4.2090501369 -0.3859461479 0.5277247712 O -1.9059768235 -1.5809135704 -0.8412361139 H -1.0733396516 -1.9930007592 -1.2098401452 H -2.4992118214 -2.3594598117 -0.7847367560 O -2.4755213601 0.6246012350 -2.3363701912 H -2.8572633006 -0.0945866538 -2.8931153121 H -2.7728515100 1.4785174000 -2.7234528264 O -1.2802857739 0.2302446552 1.3317517872 H -1.0000858999 0.9469647065 1.9548837999 H -1.1962773259 -0.6075161620 1.8354157942 N -7.5970946579 0.1867064189 1.4357688766 H -8.1724997714 -0.4065243633 2.0775726327 H -7.7800809695 1.1719604003 1.6988713243 H -8.1099768547 0.1285155530 0.5227602664 23 # ORCA AIMD Position Step 48, t=48.00 fs, E_Pot=-756.06605261 Hartree Al -1.9134615592 0.3316951510 -0.5054400138 O -1.7774801738 2.2981493026 -0.0092791704 H -1.0580135403 2.8302605258 -0.4723589734 H -2.2971583039 2.8274126470 0.5828575990 O -0.0642618921 0.4680501286 -1.1784077497 H 0.2212803325 0.4125387063 -2.1241918743 H 0.7075455366 0.7704691669 -0.6008195464 O -3.6023615786 0.2419491090 0.0005577306 H -4.2849500033 0.9117816893 -0.2819724225 H -4.1716077309 -0.4089246129 0.5159865739 O -1.9084934077 -1.5786489415 -0.8343518640 H -1.0628431728 -1.9719604408 -1.2115826783 H -2.4864724754 -2.3592134597 -0.7664383798 O -2.4824774859 0.6333738136 -2.3361022694 H -2.8572741674 -0.0795860393 -2.8932228382 H -2.7541251152 1.4832134959 -2.7256659319 O -1.2813268464 0.2216973799 1.3323916167 H -0.9850554283 0.9466740585 1.9307107346 H -1.1659718380 -0.6053844271 1.8225901923 N -7.5921584823 0.1865248639 1.4285827970 H -8.1483300773 -0.4051819010 2.0681115357 H -7.7643619921 1.1711779607 1.7130922585 H -8.1001776800 0.1315531619 0.5296205082 23 # ORCA AIMD Position Step 49, t=49.00 fs, E_Pot=-756.06400917 Hartree Al -1.9132434335 0.3342668307 -0.5025275255 O -1.7812903919 2.2941105701 -0.0132605758 H -1.0636662034 2.8059459628 -0.4834839013 H -2.2793601217 2.8165021447 0.5797863110 O -0.0717419200 0.4790704882 -1.1753037701 H 0.2066982310 0.3962309770 -2.1273879647 H 0.7077459989 0.8035240295 -0.6101979120 O -3.5997850890 0.2436683593 -0.0027743894 H -4.2885573749 0.9175046395 -0.2923977160 H -4.1323296300 -0.4307851709 0.5058501077 O -1.9099286073 -1.5764027565 -0.8278426831 H -1.0565920017 -1.9485975563 -1.2102475513 H -2.4816517447 -2.3624430162 -0.7457499997 O -2.4892013843 0.6420651190 -2.3355973541 H -2.8587787873 -0.0668670149 -2.8963160538 H -2.7365972494 1.4933237303 -2.7319803896 O -1.2822429537 0.2131726615 1.3327842963 H -0.9705276166 0.9469609208 1.9062736487 H -1.1343347410 -0.6108422496 1.8152116451 N -7.5871524455 0.1866577543 1.4210723180 H -8.1224371500 -0.4034108980 2.0596865977 H -7.7482271575 1.1674218761 1.7294820570 H -8.0903019172 0.1328733466 0.5363695932 23 # ORCA AIMD Position Step 50, t=50.00 fs, E_Pot=-756.06566030 Hartree Al -1.9123392129 0.3370267368 -0.4996623851 O -1.7838789295 2.2888207935 -0.0189499979 H -1.0758572050 2.7844465999 -0.4890585455 H -2.2748432349 2.8236595380 0.5923033474 O -0.0789582839 0.4902642348 -1.1718482141 H 0.1935623155 0.3815359542 -2.1271718788 H 0.7019694172 0.8308228129 -0.6277024770 O -3.5991250790 0.2456110818 -0.0057495931 H -4.2908236983 0.9194714565 -0.3007645682 H -4.0938690369 -0.4518314830 0.4981476883 O -1.9102914418 -1.5741331521 -0.8217070300 H -1.0553802792 -1.9239950146 -1.2057077523 H -2.4835021122 -2.3688815369 -0.7230439194 O -2.4956330500 0.6506646577 -2.3347643001 H -2.8623873525 -0.0572108194 -2.9031430794 H -2.7205220735 1.5097357318 -2.7429130551 O -1.2830817709 0.2046949647 1.3328177154 H -0.9560526881 0.9483956419 1.8830238913 H -1.1009710056 -0.6244755702 1.8139436699 N -7.5816973604 0.1873460809 1.4134540166 H -8.0972792927 -0.4044024708 2.0551264022 H -7.7316615234 1.1602229289 1.7468670641 H -8.0832179853 0.1328202399 0.5383008357 23 # ORCA AIMD Position Step 51, t=51.00 fs, E_Pot=-756.06733007 Hartree Al -1.9107878767 0.3399613394 -0.4968586594 O -1.7858238859 2.2824166150 -0.0257968934 H -1.0900391094 2.7692331068 -0.4919741080 H -2.2788016988 2.8439463168 0.6150088297 O -0.0859220241 0.5015693009 -1.1682576223 H 0.1815432915 0.3688484230 -2.1222329296 H 0.6915543626 0.8527067356 -0.6518749949 O -3.6002490346 0.2478826903 -0.0084573167 H -4.2916796158 0.9158764598 -0.3059152785 H -4.0586331239 -0.4721803650 0.4935133030 O -1.9098507466 -1.5719107952 -0.8158689361 H -1.0579660670 -1.9002394147 -1.1987689885 H -2.4887168772 -2.3755942640 -0.6991712054 O -2.5018206758 0.6592558567 -2.3337079065 H -2.8677667474 -0.0496316485 -2.9130251601 H -2.7051927077 1.5297500342 -2.7572631496 O -1.2838153787 0.1960564868 1.3325976913 H -0.9414648929 0.9507641154 1.8617391163 H -1.0664812131 -0.6421402647 1.8166737267 N -7.5755462776 0.1886715886 1.4059096412 H -8.0743151576 -0.4103580807 2.0559631827 H -7.7148907977 1.1501608711 1.7641739084 H -8.0809389263 0.1318996469 0.5325640605 23 # ORCA AIMD Position Step 52, t=52.00 fs, E_Pot=-756.06591580 Hartree Al -1.9086475002 0.3430598327 -0.4941261768 O -1.7879880800 2.2753609563 -0.0328510784 H -1.1010547033 2.7638024653 -0.4957139620 H -2.2825655243 2.8672539055 0.6368313248 O -0.0928028767 0.5128528672 -1.1647804918 H 0.1704641550 0.3583294994 -2.1127471364 H 0.6802985242 0.8708380161 -0.6793182469 O -3.6029465019 0.2504323597 -0.0109036087 H -4.2925372331 0.9066664394 -0.3075663988 H -4.0282520147 -0.4912482518 0.4919769269 O -1.9090157368 -1.5698182247 -0.8101890237 H -1.0614630842 -1.8799535838 -1.1909661498 H -2.4934700427 -2.3789077138 -0.6752408722 O -2.5078771328 0.6679647294 -2.3326682906 H -2.8738946726 -0.0418875184 -2.9241816472 H -2.6895609037 1.5487082593 -2.7727481753 O -1.2843400763 0.1869774408 1.3323553426 H -0.9269938940 0.9529793374 1.8424175666 H -1.0323034906 -0.6576854978 1.8200390385 N -7.5686950350 0.1904830124 1.3985109864 H -8.0532840187 -0.4214124175 2.0613210824 H -7.6983513313 1.1387747646 1.7806109862 H -8.0835923662 0.1308126540 0.5199650856 23 # ORCA AIMD Position Step 53, t=53.00 fs, E_Pot=-756.06348818 Hartree Al -1.9059898196 0.3463162028 -0.4914667376 O -1.7909427395 2.2681369845 -0.0393899769 H -1.1061486461 2.7696886322 -0.5023391197 H -2.2797947290 2.8849897488 0.6487892949 O -0.0998758512 0.5239643294 -1.1616222968 H 0.1603153947 0.3497638425 -2.1004261467 H 0.6733599927 0.8877967491 -0.7057508790 O -3.6069473650 0.2530529204 -0.0130113404 H -4.2961503247 0.8934421549 -0.3062840587 H -4.0034711539 -0.5076168164 0.4928918941 O -1.9081706283 -1.5678694167 -0.8045104021 H -1.0625340915 -1.8656277556 -1.1839953292 H -2.4948409632 -2.3762400645 -0.6522637803 O -2.5139162941 0.6768973036 -2.3319014687 H -2.8796280814 -0.0316268760 -2.9345767455 H -2.6728317650 1.5623976153 -2.7870858337 O -1.2845217084 0.1772651447 1.3323195309 H -0.9131787981 0.9534936647 1.8245519731 H -1.0000206843 -0.6661216482 1.8211646866 N -7.5613491856 0.1924432971 1.3912125897 H -8.0325135558 -0.4357380416 2.0681685699 H -7.6825754255 1.1280771197 1.7957194486 H -8.0894827302 0.1303952103 0.5046156793 23 # ORCA AIMD Position Step 54, t=54.00 fs, E_Pot=-756.06307664 Hartree Al -1.9028962925 0.3497249448 -0.4888790342 O -1.7947437517 2.2612060379 -0.0451606069 H -1.1069283035 2.7850065313 -0.5111182656 H -2.2680441123 2.8922672903 0.6465253371 O -0.1073587843 0.5347999068 -1.1588651805 H 0.1512203623 0.3425737481 -2.0880940934 H 0.6748350938 0.9058814878 -0.7277279378 O -3.6119511951 0.2554497185 -0.0146541934 H -4.3059564518 0.8787866064 -0.3031750123 H -3.9845013042 -0.5194553763 0.4952708037 O -1.9075086682 -1.5659956485 -0.7987355585 H -1.0592417723 -1.8589020138 -1.1788673414 H -2.4916007230 -2.3670655775 -0.6308800406 O -2.5200010741 0.6860952062 -2.3315785712 H -2.8841951628 -0.0174059293 -2.9427047099 H -2.6547171403 1.5686347448 -2.7987846328 O -1.2842489279 0.1668885873 1.3326317167 H -0.9006571150 0.9509146326 1.8075842045 H -0.9707588169 -0.6652834028 1.8185792331 N -7.5537835716 0.1941752690 1.3839252660 H -8.0099907072 -0.4506583753 2.0727194807 H -7.6680861181 1.1198046191 1.8091925878 H -8.0961714949 0.1314642726 0.4917604299 23 # ORCA AIMD Position Step 55, t=55.00 fs, E_Pot=-756.06509458 Hartree Al -1.8994608038 0.3532703585 -0.4863654598 O -1.7990537672 2.2549888260 -0.0502881031 H -1.1079750790 2.8052008982 -0.5194122480 H -2.2481109072 2.8876456111 0.6299199437 O -0.1152186096 0.5453610769 -1.1564373571 H 0.1432891687 0.3360265995 -2.0786453789 H 0.6850239827 0.9256581119 -0.7441976912 O -3.6176849535 0.2573681038 -0.0157220031 H -4.3247148341 0.8649726589 -0.2992727984 H -3.9714197629 -0.5252606383 0.4982790900 O -1.9069418796 -1.5640662906 -0.7928849451 H -1.0523169914 -1.8601491448 -1.1753482779 H -2.4844020518 -2.3530843121 -0.6112062145 O -2.5261192987 0.6955167131 -2.3317341388 H -2.8874650686 0.0007634662 -2.9480406812 H -2.6354070885 1.5678276487 -2.8075053208 O -1.2834747693 0.1559858076 1.3333099636 H -0.8899299068 0.9445875830 1.7913052343 H -0.9448304956 -0.6562040534 1.8124429026 N -7.5462154625 0.1954106829 1.3765997307 H -7.9843063940 -0.4638452611 2.0718766506 H -7.6553020086 1.1147268304 1.8206010636 H -8.1016197826 0.1346441401 0.4856083390 23 # ORCA AIMD Position Step 56, t=56.00 fs, E_Pot=-756.06708299 Hartree Al -1.8957877565 0.3569219572 -0.4839341508 O -1.8033574493 2.2497358839 -0.0551368295 H -1.1138715321 2.8251112497 -0.5246477447 H -2.2235798229 2.8731314663 0.6029083230 O -0.1231260593 0.5557540888 -1.1541917679 H 0.1363986245 0.3295631354 -2.0737544561 H 0.6999236599 0.9456197190 -0.7565234123 O -3.6239881764 0.2587198818 -0.0161867221 H -4.3529383470 0.8526295011 -0.2949002802 H -3.9643376201 -0.5245148628 0.5016217361 O -1.9061388883 -1.5619067338 -0.7870923755 H -1.0448132086 -1.8685631629 -1.1721282270 H -2.4755613286 -2.3378572743 -0.5927615487 O -2.5321925096 0.7050429831 -2.3322521871 H -2.8900011628 0.0213589431 -2.9511612969 H -2.6153647111 1.5629005536 -2.8141502380 O -1.2822456455 0.1448338449 1.3342441597 H -0.8811725109 0.9349280024 1.7760128086 H -0.9214792821 -0.6428928047 1.8044658009 N -7.5387357179 0.1960756352 1.3692625581 H -7.9550622837 -0.4741084566 2.0641184015 H -7.6444481885 1.1123796493 1.8292724270 H -8.1048771133 0.1402445025 0.4880951857 23 # ORCA AIMD Position Step 57, t=57.00 fs, E_Pot=-756.06664934 Hartree Al -1.8919827848 0.3606410646 -0.4815943933 O -1.8071067442 2.2453743087 -0.0602490493 H -1.1271075773 2.8407560730 -0.5257161980 H -2.2006978218 2.8546537534 0.5737328258 O -0.1306092338 0.5661205529 -1.1520465661 H 0.1300234577 0.3230941358 -2.0730430901 H 0.7135990945 0.9633064811 -0.7670218679 O -3.6308668089 0.2596249286 -0.0161259191 H -4.3882581446 0.8403774390 -0.2894792718 H -3.9633849106 -0.5179506859 0.5057066359 O -1.9046818700 -1.5593385535 -0.7815364893 H -1.0404446889 -1.8826709848 -1.1675698988 H -2.4682040179 -2.3256060188 -0.5746130997 O -2.5381123328 0.7145185204 -2.3329002860 H -2.8928993684 0.0417978441 -2.9535100687 H -2.5950415556 1.5584851064 -2.8205863397 O -1.2806970771 0.1337696344 1.3352305615 H -0.8741743136 0.9233675710 1.7624356699 H -0.8989275835 -0.6313039054 1.7973927667 N -7.5312739043 0.1962980233 1.3619996693 H -7.9228588156 -0.4817658343 2.0498331635 H -7.6355353534 1.1113691046 1.8344307647 H -8.1063755289 0.1482298684 0.4984762751 23 # ORCA AIMD Position Step 58, t=58.00 fs, E_Pot=-756.06539385 Hartree Al -1.8881478484 0.3643898388 -0.4793528310 O -1.8098280980 2.2415053683 -0.0662492823 H -1.1474867385 2.8502074655 -0.5233544870 H -2.1873175776 2.8411117581 0.5536678854 O -0.1372439673 0.5765608802 -1.1500556368 H 0.1233070463 0.3170239183 -2.0744064130 H 0.7210438019 0.9766912828 -0.7775116594 O -3.6384506097 0.2603323215 -0.0156846100 H -4.4264594549 0.8258818685 -0.2820182076 H -3.9686177226 -0.5073432255 0.5115600596 O -1.9022619564 -1.5562682417 -0.7763553142 H -1.0419033144 -1.9009199045 -1.1604723586 H -2.4647932473 -2.3192153356 -0.5558541557 O -2.5437857732 0.7238167301 -2.3334257861 H -2.8973851114 0.0593849220 -2.9567380335 H -2.5746240330 1.5591087153 -2.8287900764 O -1.2789928427 0.1230605880 1.3360625971 H -0.8684606999 0.9119070446 1.7514981914 H -0.8751543727 -0.6270628138 1.7937748093 N -7.5236037574 0.1963510097 1.3549140705 H -7.8890333677 -0.4886135870 2.0311697112 H -7.6284129750 1.1100652979 1.8355317044 H -8.1078963520 0.1582800276 0.5136155306 23 # ORCA AIMD Position Step 59, t=59.00 fs, E_Pot=-756.06701452 Hartree Al -1.8843829689 0.3681293705 -0.4772145136 O -1.8113374794 2.2377267870 -0.0734864500 H -1.1722997722 2.8539370939 -0.5199704010 H -2.1892470801 2.8390743935 0.5512713180 O -0.1427625091 0.5870917511 -1.1483798458 H 0.1153484122 0.3120240067 -2.0751436609 H 0.7197063783 0.9848870298 -0.7886748850 O -3.6468951223 0.2610854973 -0.0150055317 H -4.4632120947 0.8073223775 -0.2718230359 H -3.9798225546 -0.4948485784 0.5204369714 O -1.8988229652 -1.5527791630 -0.7715877918 H -1.0499237665 -1.9220895216 -1.1505069438 H -2.4657842291 -2.3184452315 -0.5362267367 O -2.5491666842 0.7329020214 -2.3336942565 H -2.9042462733 0.0724877385 -2.9617705769 H -2.5540172263 1.5668625539 -2.8395905944 O -1.2772144518 0.1127772495 1.3366555074 H -0.8635868314 0.9023480871 1.7440018819 H -0.8493952444 -0.6325447919 1.7943246602 N -7.5154080054 0.1965560529 1.3480790352 H -7.8552680932 -0.4974120555 2.0114105210 H -7.6228609402 1.1073202640 1.8326218561 H -8.1120955768 0.1698910290 0.5290032731 23 # ORCA AIMD Position Step 60, t=60.00 fs, E_Pot=-756.07012982 Hartree Al -1.8807924634 0.3718181340 -0.4751855996 O -1.8119519568 2.2340522733 -0.0816183790 H -1.1970637808 2.8547076737 -0.5190261875 H -2.2060582789 2.8463145086 0.5653891375 O -0.1470912221 0.5976325615 -1.1472189357 H 0.1055362005 0.3086890167 -2.0731986108 H 0.7099845327 0.9883532318 -0.7999564680 O -3.6563021706 0.2620176485 -0.0141716813 H -4.4953002778 0.7842538318 -0.2589396411 H -3.9962565349 -0.4822300160 0.5333030983 O -1.8945756075 -1.5491215092 -0.7671684745 H -1.0631620712 -1.9454552657 -1.1382940494 H -2.4696056918 -2.3199975948 -0.5163371332 O -2.5542542146 0.7418350290 -2.3337716150 H -2.9134339909 0.0812779417 -2.9681763716 H -2.5331160636 1.5802254202 -2.8519445726 O -1.2752898152 0.1027881012 1.3371024295 H -0.8594555538 0.8955193298 1.7403219548 H -0.8230836970 -0.6457124788 1.7972893763 N -7.5064085673 0.1971640462 1.3414931818 H -7.8230498460 -0.5107626519 1.9937985051 H -7.6186825503 1.1028882935 1.8265609271 H -8.1214392092 0.1824632124 0.5405431554 23 # ORCA AIMD Position Step 61, t=61.00 fs, E_Pot=-756.07101810 Hartree Al -1.8774766629 0.3754177503 -0.4732708297 O -1.8123456673 2.2308502256 -0.0897737868 H -1.2170393944 2.8566285353 -0.5239345719 H -2.2318903489 2.8536162535 0.5864992278 O -0.1503785216 0.6080337131 -1.1467507337 H 0.0937621917 0.3072529110 -2.0679482408 H 0.6952811351 0.9888850237 -0.8096893479 O -3.6667000420 0.2630986242 -0.0131690412 H -4.5213038232 0.7577756094 -0.2442530720 H -4.0164413307 -0.4701758445 0.5503390158 O -1.8898881779 -1.5455930263 -0.7629597498 H -1.0786730951 -1.9708351689 -1.1251878059 H -2.4738776539 -2.3193006556 -0.4972497459 O -2.5590783187 0.7507277569 -2.3338857155 H -2.9241048087 0.0875754547 -2.9743003983 H -2.5120804359 1.5950817175 -2.8634472863 O -1.2730245640 0.0928793035 1.3376155079 H -0.8564632525 0.8908979884 1.7402606321 H -0.7991635388 -0.6618139991 1.7995105060 N -7.4965077205 0.1982379275 1.3350352522 H -7.7930497881 -0.5296076152 1.9800341452 H -7.6157334137 1.0975000246 1.8190113439 H -8.1367278424 0.1953460794 0.5466221690 23 # ORCA AIMD Position Step 62, t=62.00 fs, E_Pot=-756.06993616 Hartree Al -1.8745216539 0.3789006315 -0.4714702854 O -1.8131297671 2.2285059013 -0.0971384093 H -1.2294805426 2.8629419137 -0.5365091034 H -2.2599573142 2.8521967664 0.6042383609 O -0.1529659955 0.6181281369 -1.1470888999 H 0.0804785404 0.3074513363 -2.0604335263 H 0.6812905670 0.9892269818 -0.8154956771 O -3.6780499115 0.2641501476 -0.0118861236 H -4.5417882862 0.7302380398 -0.2293412852 H -4.0382605786 -0.4582363747 0.5708660501 O -1.8851195309 -1.5424201862 -0.7588122056 H -1.0930501299 -1.9983588616 -1.1127586742 H -2.4768181360 -2.3125434092 -0.4798598062 O -2.5636761608 0.7596793878 -2.3342940340 H -2.9351033765 0.0938534633 -2.9781106129 H -2.4913616885 1.6070312723 -2.8716301998 O -1.2702036297 0.0828929032 1.3384099365 H -0.8553576236 0.8869255525 1.7432003969 H -0.7805136381 -0.6761990000 1.7981123955 N -7.4858407578 0.1996187429 1.3284777685 H -7.7649212817 -0.5523677754 1.9695052072 H -7.6139122547 1.0924867823 1.8121086171 H -8.1563309824 0.2078236504 0.5488518123 23 # ORCA AIMD Position Step 63, t=63.00 fs, E_Pot=-756.06943930 Hartree Al -1.8719982697 0.3822477467 -0.4697813022 O -1.8145834325 2.2273308785 -0.1032929500 H -1.2352138428 2.8738344844 -0.5558143011 H -2.2852411772 2.8373338802 0.6116333333 O -0.1552481505 0.6277909562 -1.1482469831 H 0.0666327378 0.3085863649 -2.0530224381 H 0.6738512494 0.9920263862 -0.8151927929 O -3.6902414006 0.2649133780 -0.0101514666 H -4.5590092402 0.7047210102 -0.2162051869 H -4.0593373695 -0.4453749682 0.5936982363 O -1.8804770193 -1.5397238787 -0.7546326992 H -1.1038870834 -2.0278545003 -1.1021409346 H -2.4780230738 -2.2978270213 -0.4644885987 O -2.5680678693 0.7687292810 -2.3351592183 H -2.9455103780 0.1021344600 -2.9781194895 H -2.4715306415 1.6132132393 -2.8750151101 O -1.2666836637 0.0727953755 1.3396176379 H -0.8569024859 0.8817792333 1.7484550874 H -0.7688215133 -0.6861239283 1.7915371625 N -7.4747037282 0.2010214870 1.3215732154 H -7.7377356223 -0.5755018195 1.9599334432 H -7.6131023181 1.0890254591 1.8078980970 H -8.1768465247 0.2191031986 0.5508062044 23 # ORCA AIMD Position Step 64, t=64.00 fs, E_Pot=-756.07088450 Hartree Al -1.8699656888 0.3854409400 -0.4682018267 O -1.8166536708 2.2275667323 -0.1082203301 H -1.2380214037 2.8864364021 -0.5784944657 H -2.3050594184 2.8083611873 0.6056834021 O -0.1574518133 0.6370038297 -1.1501098978 H 0.0534848931 0.3098030074 -2.0485319608 H 0.6757046372 0.9983530517 -0.8081114369 O -3.7031004033 0.2651376670 -0.0077914951 H -4.5760436698 0.6842915009 -0.2068834392 H -4.0775058311 -0.4306330015 0.6176246698 O -1.8759454780 -1.5375412988 -0.7504286300 H -1.1107892380 -2.0582129787 -1.0935833761 H -2.4786401206 -2.2754795213 -0.4507449586 O -2.5722441087 0.7778377397 -2.3364811425 H -2.9550079464 0.1132862641 -2.9739597533 H -2.4530428575 1.6131373217 -2.8736129511 O -1.2624477323 0.0626848530 1.3412470734 H -0.8615411373 0.8741274440 1.7556100973 H -0.7641196096 -0.6913900848 1.7798558669 N -7.4634246010 0.2021983304 1.3141488436 H -7.7106126402 -0.5950325629 1.9487746933 H -7.6130558862 1.0873329189 1.8077502485 H -8.1945668651 0.2283894296 0.5560090788 23 # ORCA AIMD Position Step 65, t=65.00 fs, E_Pot=-756.07315333 Hartree Al -1.8684709440 0.3884615536 -0.4667333138 O -1.8190826126 2.2292807834 -0.1121961902 H -1.2423941921 2.8969524165 -0.6003847752 H -2.3192606727 2.7681568592 0.5873034685 O -0.1594992413 0.6458686565 -1.1524647729 H 0.0422945451 0.3105416216 -2.0489306258 H 0.6846569362 1.0069453997 -0.7958702059 O -3.7164492536 0.2646681900 -0.0046899161 H -4.5952675124 0.6710524867 -0.2029264712 H -4.0912371858 -0.4135788167 0.6418074159 O -1.8713148679 -1.5358466477 -0.7463040848 H -1.1152250483 -2.0873385347 -1.0865045778 H -2.4811247139 -2.2478210044 -0.4375892453 O -2.5761685891 0.7868888668 -2.3380835484 H -2.9640048208 0.1268107296 -2.9665336919 H -2.4360360559 1.6087512129 -2.8689745292 O -1.2576257201 0.0527720304 1.3431745842 H -0.8691921633 0.8635764882 1.7647274637 H -0.7647133649 -0.6943604130 1.7646966647 N -7.4522605816 0.2030671489 1.3061561823 H -7.6831111481 -0.6080404888 1.9343916113 H -7.6132811904 1.0862572498 1.8119925569 H -8.2067456213 0.2350143311 0.5665027706 23 # ORCA AIMD Position Step 66, t=66.00 fs, E_Pot=-756.07412232 Hartree Al -1.8675452261 0.3912899659 -0.4653804446 O -1.8214970892 2.2322526420 -0.1157129962 H -1.2516580159 2.9027490349 -0.6180561122 H -2.3307072312 2.7228682122 0.5615831678 O -0.1611004875 0.6545354212 -1.1551102127 H 0.0339978464 0.3109280747 -2.0542788477 H 0.6952846486 1.0150902364 -0.7816765225 O -3.7301846560 0.2634927472 -0.0008228004 H -4.6170332874 0.6654401715 -0.2049656718 H -4.0998857561 -0.3943495859 0.6659544261 O -1.8662929250 -1.5345651118 -0.7424060145 H -1.1194579555 -2.1128521987 -1.0799535651 H -2.4884761431 -2.2182199638 -0.4236616480 O -2.5797948786 0.7957196916 -2.3396544726 H -2.9735413324 0.1411016197 -2.9577543956 H -2.4202083946 1.6038457960 -2.8638364912 O -1.2524686827 0.0433318855 1.3451724577 H -0.8792512504 0.8507164150 1.7763876400 H -0.7675399627 -0.6993598841 1.7487880161 N -7.4413396001 0.2037373015 1.2976591268 H -7.6552547299 -0.6135001419 1.9165370884 H -7.6130346915 1.0836513972 1.8199927875 H -8.2122892790 0.2385587118 0.5823645894 23 # ORCA AIMD Position Step 67, t=67.00 fs, E_Pot=-756.07378036 Hartree Al -1.8672030711 0.3939105289 -0.4641499219 O -1.8234355818 2.2359574421 -0.1194286673 H -1.2672206123 2.9032854788 -0.6296148483 H -2.3456716179 2.6812393872 0.5376775936 O -0.1619421911 0.6631146374 -1.1579536084 H 0.0290555765 0.3118140617 -2.0626566594 H 0.7020756184 1.0201154274 -0.7688926098 O -3.7443046225 0.2617358782 0.0037365425 H -4.6394116032 0.6661859867 -0.2126045990 H -4.1037170866 -0.3735278708 0.6903659436 O -1.8606509905 -1.5336140074 -0.7388490386 H -1.1254396263 -2.1329659611 -1.0730895764 H -2.5029660822 -2.1895606747 -0.4079185814 O -2.5830832442 0.8041745266 -2.3408419735 H -2.9849390979 0.1541526398 -2.9498985034 H -2.4049312780 1.6026272300 -2.8612360414 O -1.2472684396 0.0346153978 1.3469794080 H -0.8907676109 0.8367663074 1.7915514216 H -0.7692085001 -0.7111076870 1.7349821763 N -7.4306287413 0.2044605884 1.2887876583 H -7.6273858060 -0.6126565321 1.8964520024 H -7.6114567970 1.0773599837 1.8306352598 H -8.2120894096 0.2389307677 0.6016781171 23 # ORCA AIMD Position Step 68, t=68.00 fs, E_Pot=-756.07485459 Hartree Al -1.8674429821 0.3963106828 -0.4630511795 O -1.8245224644 2.2397562041 -0.1238876167 H -1.2882920257 2.9005196631 -0.6351793397 H -2.3713120127 2.6512911039 0.5248761859 O -0.1618416716 0.6716292562 -1.1610279181 H 0.0275495666 0.3144328862 -2.0710849822 H 0.7017838295 1.0204518005 -0.7598422500 O -3.7588514345 0.2596048074 0.0088392280 H -4.6592461777 0.6709256375 -0.2245967107 H -4.1037962860 -0.3519150256 0.7157803791 O -1.8543753418 -1.5329606387 -0.7356408759 H -1.1339972535 -2.1471526372 -1.0655538461 H -2.5245565467 -2.1626706333 -0.3904702924 O -2.5860091831 0.8121782355 -2.3414047433 H -2.9991609186 0.1646219521 -2.9446518814 H -2.3897494081 1.6074574528 -2.8630891563 O -1.2422242582 0.0267147638 1.3484155530 H -0.9027530692 0.8229312305 1.8112268432 H -0.7678140812 -0.7319263622 1.7247860675 N -7.4199535855 0.2055461433 1.2796929970 H -7.5999846341 -0.6085650807 1.8764445996 H -7.6077709376 1.0659518344 1.8427512205 H -8.2087099415 0.2363514590 0.6211485934 23 # ORCA AIMD Position Step 69, t=69.00 fs, E_Pot=-756.07751404 Hartree Al -1.8682494118 0.3984823281 -0.4620966247 O -1.8248263738 2.2432077940 -0.1290542196 H -1.3121021315 2.8986970888 -0.6368967655 H -2.4096929959 2.6355476141 0.5253299835 O -0.1607995762 0.6800181338 -1.1644360296 H 0.0293859688 0.3198647066 -2.0768765730 H 0.6941275631 1.0159230390 -0.7553263924 O -3.7738222878 0.2573214652 0.0142985512 H -4.6735700710 0.6770078192 -0.2392551076 H -4.1016867175 -0.3302660763 0.7430680084 O -1.8477151431 -1.5326160946 -0.7326638166 H -1.1445994271 -2.1563479900 -1.0575979215 H -2.5504565170 -2.1362414668 -0.3728412320 O -2.5885626672 0.8197632580 -2.3413164613 H -3.0162385516 0.1726518221 -2.9423755798 H -2.3748928365 1.6174151979 -2.8692302264 O -1.2373601922 0.0195058498 1.3494544639 H -0.9145010824 0.8096733568 1.8359871257 H -0.7640185924 -0.7599402311 1.7176237641 N -7.4090654852 0.2072599512 1.2705169511 H -7.5734647806 -0.6052455671 1.8592147031 H -7.6014894966 1.0493124264 1.8555164899 H -8.2056896025 0.2312912345 0.6369605480 23 # ORCA AIMD Position Step 70, t=70.00 fs, E_Pot=-756.07861708 Hartree Al -1.8695940923 0.4004269201 -0.4612997526 O -1.8249934138 2.2461721093 -0.1342090922 H -1.3348157520 2.9033556432 -0.6382936423 H -2.4547205029 2.6303411927 0.5317202551 O -0.1590132734 0.6881653591 -1.1682967781 H 0.0344606455 0.3286145218 -2.0786641964 H 0.6818343145 1.0076944148 -0.7544480793 O -3.7891282335 0.2550559890 0.0199451006 H -4.6806490586 0.6821419771 -0.2548680848 H -4.0990681254 -0.3088990172 0.7727547349 O -1.8411017342 -1.5325591665 -0.7297144477 H -1.1555102809 -2.1628301967 -1.0500395642 H -2.5762424137 -2.1081562487 -0.3573792218 O -2.5907532572 0.8270323888 -2.3407543153 H -3.0351569920 0.1798892907 -2.9420407270 H -2.3613226985 1.6288645019 -2.8776713407 O -1.2325529178 0.0127311920 1.3502060471 H -0.9258037553 0.7962952366 1.8655883109 H -0.7603844996 -0.7900047526 1.7114845964 N -7.3977572841 0.2097140780 1.2613586948 H -7.5479311343 -0.6060872091 1.8466759531 H -7.5925582929 1.0287043250 1.8686375665 H -8.2060246220 0.2243380331 0.6462415985 23 # ORCA AIMD Position Step 71, t=71.00 fs, E_Pot=-756.07801739 Hartree Al -1.8714390218 0.4021561495 -0.4606728513 O -1.8258189900 2.2486906857 -0.1384966654 H -1.3535480559 2.9188177195 -0.6423508542 H -2.4969551322 2.6302641868 0.5338871081 O -0.1568433068 0.6959449067 -1.1727082760 H 0.0427580562 0.3404300256 -2.0768634550 H 0.6700238888 0.9979166336 -0.7547903127 O -3.8046004908 0.2528811558 0.0256844158 H -4.6805143366 0.6848495931 -0.2700703770 H -4.0974097883 -0.2874294674 0.8045810114 O -1.8349843550 -1.5326793138 -0.7265779273 H -1.1644920347 -2.1695663299 -1.0439562783 H -2.5976723397 -2.0769915972 -0.3462950440 O -2.5926152637 0.8340894327 -2.3399807540 H -3.0543095930 0.1886575132 -2.9418838145 H -2.3502542907 1.6375557765 -2.8858392749 O -1.2276341099 0.0061535127 1.3508388759 H -0.9369270353 0.7811222518 1.8989171759 H -0.7596838899 -0.8165001362 1.7042661301 N -7.3859746808 0.2127877539 1.2522514390 H -7.5230491554 -0.6122795846 1.8388693013 H -7.5813717311 1.0064087130 1.8823355876 H -8.2105078627 0.2160777347 0.6483596990 23 # ORCA AIMD Position Step 72, t=72.00 fs, E_Pot=-756.07790523 Hartree Al -1.8737415014 0.4036890543 -0.4602259362 O -1.8277709274 2.2509777930 -0.1414514727 H -1.3684056757 2.9450996180 -0.6491800096 H -2.5291336194 2.6314536198 0.5248577045 O -0.1546976267 0.7032708255 -1.1777009870 H 0.0543900112 0.3543378962 -2.0735965134 H 0.6643953989 0.9889156058 -0.7532663841 O -3.8199924521 0.2507604799 0.0315245085 H -4.6750628248 0.6847020570 -0.2841045088 H -4.0978253384 -0.2648137718 0.8373212388 O -1.8296631684 -1.5328011739 -0.7231099060 H -1.1699800230 -2.1790163949 -1.0401432727 H -2.6121606300 -2.0428495710 -0.3409130275 O -2.5942000676 0.8409857205 -2.3392117820 H -3.0721868468 0.2008842077 -2.9402849778 H -2.3425784637 1.6405450229 -2.8917650094 O -1.2224843389 -0.0003406415 1.3515031693 H -0.9483770829 0.7621909524 1.9342908692 H -0.7636372217 -0.8356387981 1.6946996326 N -7.3738523579 0.2161507130 1.2431819391 H -7.4981855939 -0.6223902901 1.8338028328 H -7.5686481345 0.9849809838 1.8970302225 H -8.2171761078 0.2070907417 0.6451188571 23 # ORCA AIMD Position Step 73, t=73.00 fs, E_Pot=-756.07907319 Hartree Al -1.8764550572 0.4050464864 -0.4599673736 O -1.8308966787 2.2534168443 -0.1430817272 H -1.3822008905 2.9775093145 -0.6558904417 H -2.5478689758 2.6320505347 0.5021029371 O -0.1528398166 0.7101427658 -1.1831827948 H 0.0695215878 0.3689706770 -2.0719025300 H 0.6682349659 0.9820566200 -0.7477254387 O -3.8349792257 0.2485761864 0.0375570786 H -4.6677627612 0.6823081585 -0.2969302077 H -4.1011302260 -0.2397618969 0.8690886246 O -1.8251825265 -1.5327561078 -0.7192925639 H -1.1721214025 -2.1919534325 -1.0386081055 H -2.6194840947 -2.0074342970 -0.3413464576 O -2.5955628182 0.8477024348 -2.3385386635 H -3.0879388693 0.2173481380 -2.9364002405 H -2.3384862682 1.6371339074 -2.8947211882 O -1.2170811190 -0.0067204311 1.3522839272 H -0.9606187791 0.7380653988 1.9699578507 H -0.7724723102 -0.8464623730 1.6826139281 N -7.3616374297 0.2193970578 1.2341458177 H -7.4727152805 -0.6334491468 1.8284025160 H -7.5552054004 0.9664087466 1.9128187067 H -8.2224418637 0.1980199316 0.6396480656 23 # ORCA AIMD Position Step 74, t=74.00 fs, E_Pot=-756.08036521 Hartree Al -1.8795284320 0.4062460812 -0.4599047410 O -1.8349575626 2.2564077415 -0.1437036486 H -1.3982207878 3.0093547182 -0.6587321505 H -2.5537390628 2.6319318270 0.4670731916 O -0.1512398082 0.7166516811 -1.1889363103 H 0.0881657428 0.3831267985 -2.0743674205 H 0.6802009028 0.9770727185 -0.7383252575 O -3.8491936807 0.2461840650 0.0439063575 H -4.6628704271 0.6789757634 -0.3091003586 H -4.1079726737 -0.2112461794 0.8979749585 O -1.8213170356 -1.5324238112 -0.7152418343 H -1.1728624668 -2.2071550609 -1.0384880615 H -2.6219300688 -1.9737186556 -0.3464824130 O -2.5967527156 0.8541568157 -2.3379027809 H -3.1016689257 0.2374226871 -2.9304015561 H -2.3373224290 1.6290128637 -2.8953936480 O -1.2115090678 -0.0128272622 1.3531773396 H -0.9739001006 0.7083686664 2.0045798636 H -0.7849433510 -0.8510506446 1.6688558299 N -7.3495719171 0.2222016398 1.2251987467 H -7.4462410129 -0.6424663086 1.8197317409 H -7.5417070197 0.9514679110 1.9289655208 H -8.2228021217 0.1895710177 0.6349993396 23 # ORCA AIMD Position Step 75, t=75.00 fs, E_Pot=-756.08023257 Hartree Al -1.8829075705 0.4073025307 -0.4600437964 O -1.8395370238 2.2601784408 -0.1437881937 H -1.4183475637 3.0349505529 -0.6551982983 H -2.5515070353 2.6326993433 0.4248349636 O -0.1496043079 0.7229193994 -1.1947250485 H 0.1098758109 0.3963340850 -2.0816883674 H 0.6951413403 0.9725259921 -0.7273350405 O -3.8623257870 0.2434851296 0.0506578527 H -4.6639213889 0.6759380553 -0.3212429677 H -4.1189012616 -0.1788577393 0.9227251492 O -1.8176685882 -1.5317267980 -0.7111547482 H -1.1749679739 -2.2222103745 -1.0384844413 H -2.6236883972 -1.9452285220 -0.3543565525 O -2.5978071874 0.8602261605 -2.3371155647 H -3.1144319042 0.2592732836 -2.9233635822 H -2.3376796439 1.6197587703 -2.8956549038 O -1.2059374406 -0.0184143877 1.3540900697 H -0.9882097431 0.6739159434 2.0375634219 H -0.7986880472 -0.8540840892 1.6549836734 N -7.3377967650 0.2244148993 1.2164672349 H -7.4186279248 -0.6476150102 1.8058859619 H -7.5285162765 0.9396882380 1.9438152165 H -8.2161754605 0.1824276641 0.6331104299 23 # ORCA AIMD Position Step 76, t=76.00 fs, E_Pot=-756.07893425 Hartree Al -1.8865400371 0.4082287836 -0.4603868634 O -1.8440927862 2.2646890862 -0.1438616993 H -1.4423922855 3.0512225884 -0.6449275907 H -2.5500130899 2.6376066442 0.3833683741 O -0.1475519969 0.7290240086 -1.2004233613 H 0.1335570016 0.4090035941 -2.0922201571 H 0.7071254085 0.9668926173 -0.7176038622 O -3.8742295115 0.2404855914 0.0577924651 H -4.6721843031 0.6734736189 -0.3333391757 H -4.1343618291 -0.1428818369 0.9431403093 O -1.8138549032 -1.5306210306 -0.7072130873 H -1.1807315816 -2.2347752705 -1.0374839568 H -2.6290932042 -1.9249060886 -0.3630388974 O -2.5987484503 0.8657937197 -2.3359337698 H -3.1278746114 0.2804814541 -2.9168075187 H -2.3378133498 1.6135501144 -2.8978026736 O -1.2005591606 -0.0232326193 1.3548756301 H -1.0033456544 0.6364668699 2.0691325245 H -0.8110818395 -0.8613049635 1.6426267885 N -7.3263042900 0.2260694818 1.2081155976 H -7.3899162066 -0.6487517181 1.7863496059 H -7.5157210534 0.9298984205 1.9552482798 H -8.2024938143 0.1771463663 0.6343642987 23 # ORCA AIMD Position Step 77, t=77.00 fs, E_Pot=-756.07879846 Hartree Al -1.8903779570 0.4090388756 -0.4609314376 O -1.8481227009 2.2696760154 -0.1443307683 H -1.4681441423 3.0582576380 -0.6297967589 H -2.5594737525 2.6502590489 0.3509016807 O -0.1447759956 0.7349742270 -1.2060490975 H 0.1576006164 0.4220585869 -2.1028837956 H 0.7119297272 0.9593006224 -0.7111562704 O -3.8849542499 0.2373062992 0.0651643868 H -4.6861982911 0.6705842846 -0.3443634006 H -4.1546404345 -0.1041395843 0.9600698273 O -1.8097186460 -1.5291103944 -0.7034893194 H -1.1911116174 -2.2435090274 -1.0350096688 H -2.6401552680 -1.9139297095 -0.3717045233 O -2.5995833856 0.8708084487 -2.3341855736 H -3.1434998739 0.2989958855 -2.9119565683 H -2.3363556470 1.6132302353 -2.9032811107 O -1.1955009960 -0.0271706048 1.3554084018 H -1.0190511011 0.5981663953 2.1000412617 H -0.8205392961 -0.8767076806 1.6325587238 N -7.3149343732 0.2273358429 1.2002971105 H -7.3602169608 -0.6474457958 1.7619765676 H -7.5032713869 0.9209454926 1.9614067561 H -8.1837443603 0.1740835101 0.6375737993 23 # ORCA AIMD Position Step 78, t=78.00 fs, E_Pot=-756.08023338 Hartree Al -1.8943765592 0.4097498296 -0.4616694540 O -1.8515562090 2.2748507379 -0.1451889401 H -1.4917733083 3.0593422706 -0.6136012674 H -2.5847558357 2.6713186297 0.3309857769 O -0.1411403576 0.7407245301 -1.2117064931 H 0.1802866416 0.4363507964 -2.1107012232 H 0.7081296188 0.9497462760 -0.7084929789 O -3.8946775564 0.2341299086 0.0725489942 H -4.7027840051 0.6655329317 -0.3526754978 H -4.1797349294 -0.0636996962 0.9749345572 O -1.8054366779 -1.5272472231 -0.6999129450 H -1.2054220435 -2.2485033896 -1.0314180376 H -2.6551602796 -1.9112825622 -0.3810383123 O -2.6003151764 0.8753188124 -2.3318878967 H -3.1618134035 0.3140151129 -2.9090061475 H -2.3329546417 1.6187675996 -2.9115776106 O -1.1907585643 -0.0303654421 1.3556602715 H -1.0351604537 0.5608563617 2.1309336542 H -0.8274538142 -0.8999805031 1.6240815723 N -7.3034157094 0.2284557956 1.1931117547 H -7.3296576414 -0.6465856433 1.7346897464 H -7.4911294679 0.9122434578 1.9613502942 H -8.1635080143 0.1733637030 0.6403414739 23 # ORCA AIMD Position Step 79, t=79.00 fs, E_Pot=-756.08051167 Hartree Al -1.8984954062 0.4103855862 -0.4625868843 O -1.8549545846 2.2800746307 -0.1459521406 H -1.5088245905 3.0600377482 -0.6010525735 H -2.6211798000 2.6966122424 0.3204752919 O -0.1367191590 0.7462060127 -1.2175199846 H 0.2002583285 0.4522395133 -2.1140573501 H 0.6972788537 0.9390005546 -0.7083901336 O -3.9036161553 0.2311236370 0.0797424197 H -4.7186127305 0.6567207957 -0.3568587021 H -4.2091899777 -0.0225481568 0.9889744503 O -1.8014310748 -1.5250954742 -0.6963212774 H -1.2215769847 -2.2511740382 -1.0278097215 H -2.6698195759 -1.9144593484 -0.3925281667 O -2.6009647883 0.8794443332 -2.3292553209 H -3.1819504923 0.3262399583 -2.9069154849 H -2.3283039775 1.6274296380 -2.9203085550 O -1.1862168535 -0.0331538401 1.3557198498 H -1.0516895490 0.5255227983 2.1616683961 H -0.8337852619 -0.9267231731 1.6153913881 N -7.2914468812 0.2296578285 1.1865689893 H -7.2983519494 -0.6494507886 1.7068217074 H -7.4793641955 0.9039949852 1.9554524986 H -8.1458128998 0.1748936992 0.6398783136 23 # ORCA AIMD Position Step 80, t=80.00 fs, E_Pot=-756.07913988 Hartree Al -1.9027031020 0.4109778076 -0.4636655102 O -1.8591427540 2.2853726004 -0.1460147020 H -1.5158681168 3.0654841596 -0.5958688487 H -2.6588405743 2.7197701710 0.3132606775 O -0.1317857950 0.7513579325 -1.2235940042 H 0.2168859954 0.4694598914 -2.1132777108 H 0.6834669334 0.9283461851 -0.7080711428 O -3.9119728784 0.2283853324 0.0866579355 H -4.7313760575 0.6433074624 -0.3564085205 H -4.2419754553 0.0186365461 1.0025492470 O -1.7981648124 -1.5226972270 -0.6925445264 H -1.2367999566 -2.2536173130 -1.0256783794 H -2.6797550112 -1.9206424658 -0.4074061773 O -2.6015829639 0.8833095806 -2.3265902311 H -3.2020861504 0.3373263145 -2.9039050955 H -2.3235774289 1.6354785650 -2.9264464695 O -1.1817297197 -0.0359023520 1.3557496308 H -1.0688178492 0.4921862228 2.1910435709 H -0.8417584808 -0.9511545449 1.6045746163 N -7.2788046173 0.2310529249 1.1805577168 H -7.2664279466 -0.6582640478 1.6801592718 H -7.4681713699 0.8971146192 1.9454279824 H -8.1333324125 0.1784347415 0.6342288971 23 # ORCA AIMD Position Step 81, t=81.00 fs, E_Pot=-756.07822294 Hartree Al -1.9069781061 0.4115646698 -0.4648847913 O -1.8647156468 2.2909389477 -0.1450322222 H -1.5120632188 3.0768490730 -0.5987619824 H -2.6889415336 2.7357523436 0.3043503516 O -0.1267346330 0.7561517633 -1.2299704961 H 0.2304164317 0.4872026806 -2.1105530826 H 0.6719621398 0.9191420754 -0.7039873641 O -3.9199043831 0.2259357270 0.0933571377 H -4.7402987263 0.6254161614 -0.3520332724 H -4.2764931007 0.0594219229 1.0149761212 O -1.7959595778 -1.5200917689 -0.6884797038 H -1.2486371426 -2.2574542599 -1.0263387576 H -2.6823867638 -1.9275877114 -0.4260284020 O -2.6022379665 0.8869908708 -2.3241459344 H -3.2203023291 0.3489657585 -2.8982976124 H -2.3197687255 1.6399564680 -2.9276531147 O -1.1771936922 -0.0388651546 1.3559168872 H -1.0867528739 0.4603265759 2.2171488407 H -0.8528219868 -0.9688092145 1.5903781431 N -7.2654356859 0.2325608952 1.1748545966 H -7.2341707481 -0.6729028433 1.6552351649 H -7.4578375477 0.8928683560 1.9339208164 H -8.1259391144 0.1836916072 0.6232578209 23 # ORCA AIMD Position Step 82, t=82.00 fs, E_Pot=-756.07876677 Hartree Al -1.9113026780 0.4121871444 -0.4662232099 O -1.8718538373 2.2971165443 -0.1430218083 H -1.4993976028 3.0903231809 -0.6071060951 H -2.7064232883 2.7421326473 0.2911461771 O -0.1219223607 0.7606071407 -1.2365652494 H 0.2418451744 0.5043741215 -2.1091983172 H 0.6667238076 0.9122405005 -0.6934759664 O -3.9274939618 0.2237420152 0.1000125301 H -4.7461786880 0.6040425481 -0.3456259849 H -4.3107547245 0.0993798271 1.0249922807 O -1.7948963037 -1.5173636865 -0.6841346562 H -1.2558213504 -2.2626801778 -1.0303619705 H -2.6776978946 -1.9340513080 -0.4477748501 O -2.6029913226 0.8904942732 -2.3220372952 H -3.2353725698 0.3621567712 -2.8892015048 H -2.3172787901 1.6396992505 -2.9230563084 O -1.1725848281 -0.0421283674 1.3563301954 H -1.1055788849 0.4294868928 2.2381195820 H -0.8672684206 -0.9779320696 1.5724757723 N -7.2514633617 0.2339399596 1.1691872359 H -7.2021811583 -0.6907186328 1.6313997349 H -7.4486229619 0.8922439108 1.9236689639 H -8.1207808405 0.1903439903 0.6086496274 23 # ORCA AIMD Position Step 83, t=83.00 fs, E_Pot=-756.07981495 Hartree Al -1.9156578006 0.4128864505 -0.4676584987 O -1.8803746244 2.3042210462 -0.1402514833 H -1.4814337661 3.0998258133 -0.6166350924 H -2.7103697409 2.7391091504 0.2733666517 O -0.1174952905 0.7647899798 -1.2431370217 H 0.2524678625 0.5200168831 -2.1122596989 H 0.6680393723 0.9075668868 -0.6765875676 O -3.9347432114 0.2217497475 0.1068344710 H -4.7510530741 0.5807367792 -0.3399329937 H -4.3427409747 0.1379229381 1.0315293359 O -1.7948061391 -1.5146538265 -0.6796277320 H -1.2584623399 -2.2673736037 -1.0373739561 H -2.6682102086 -1.9399197171 -0.4712643105 O -2.6038785201 0.8937565588 -2.3202071737 H -3.2472201181 0.3768790664 -2.8768356912 H -2.3157615417 1.6356379478 -2.9134877206 O -1.1679619045 -0.0456068217 1.3569961816 H -1.1251932452 0.3996756772 2.2528918736 H -0.8842809466 -0.9798854856 1.5514177781 N -7.2371024769 0.2349242516 1.1633296066 H -7.1713735999 -0.7076757123 1.6075563364 H -7.4405615305 0.8952004800 1.9164490021 H -8.1137957732 0.1980279692 0.5929594253 23 # ORCA AIMD Position Step 84, t=84.00 fs, E_Pot=-756.07972591 Hartree Al -1.9200240733 0.4136988955 -0.4691692381 O -1.8898146275 2.3123418098 -0.1371075808 H -1.4617816821 3.1003276203 -0.6234141689 H -2.7042786453 2.7294557372 0.2529020634 O -0.1133505037 0.7687800571 -1.2493676941 H 0.2632370304 0.5337413429 -2.1209824874 H 0.6725570109 0.9042617331 -0.6563868713 O -3.9416023625 0.2199130070 0.1139990135 H -4.7573872050 0.5570492298 -0.3379145185 H -4.3707767652 0.1743763735 1.0342861377 O -1.7953473314 -1.5121138910 -0.6751417830 H -1.2575271635 -2.2685115960 -1.0463328809 H -2.6582761914 -1.9460658898 -0.4947737645 O -2.6049011941 0.8966627075 -2.3184423494 H -3.2569809199 0.3921747066 -2.8624675998 H -2.3141902460 1.6305056614 -2.9012556944 O -1.1634446819 -0.0490687134 1.3578061254 H -1.1453495592 0.3714432341 2.2616783466 H -0.9022152717 -0.9788870998 1.5283878426 N -7.2225538202 0.2353700434 1.1571692081 H -7.1427392338 -0.7200631978 1.5829474894 H -7.4332983876 0.9003667898 1.9124809823 H -8.1015046265 0.2063337903 0.5784146023 23 # ORCA AIMD Position Step 85, t=85.00 fs, E_Pot=-756.07814170 Hartree Al -1.9243869945 0.4146564628 -0.4707341114 O -1.8994830083 2.3212397316 -0.1340162923 H -1.4431098295 3.0895819061 -0.6249437905 H -2.6962918905 2.7184643236 0.2336730058 O -0.1092477562 0.7726293023 -1.2550181335 H 0.2742642705 0.5458891931 -2.1340207572 H 0.6756534007 0.9012450042 -0.6373643514 O -3.9480393077 0.2182237207 0.1215816401 H -4.7667936169 0.5338577926 -0.3417458636 H -4.3938307334 0.2081526074 1.0338995430 O -1.7961551820 -1.5098551629 -0.6708517737 H -1.2540590464 -2.2632883009 -1.0560869116 H -2.6524883155 -1.9537685002 -0.5167967847 O -2.6060277508 0.8990842105 -2.3164425947 H -3.2666476870 0.4065571757 -2.8480269738 H -2.3112154802 1.6278702387 -2.8893775212 O -1.1591693017 -0.0522135493 1.3585593743 H -1.1657647217 0.3457055225 2.2660024841 H -0.9191815724 -0.9806663633 1.5047844427 N -7.2079289587 0.2353248579 1.1507143849 H -7.1170926228 -0.7257372095 1.5575540148 H -7.4261016146 0.9052972295 1.9105254672 H -8.0820815304 0.2148485770 0.5661779600 23 # ORCA AIMD Position Step 86, t=86.00 fs, E_Pot=-756.07710622 Hartree Al -1.9287384560 0.4157862223 -0.4723309145 O -1.9085978849 2.3303949850 -0.1313553003 H -1.4266757845 3.0684721737 -0.6205124711 H -2.6974830690 2.7128828139 0.2206003862 O -0.1049637648 0.7763463417 -1.2600124840 H 0.2848788043 0.5572863233 -2.1480989608 H 0.6738486273 0.8977092205 -0.6234528731 O -3.9541006144 0.2167237167 0.1295175702 H -4.7789869576 0.5110095459 -0.3519872194 H -4.4116063858 0.2388898574 1.0317699201 O -1.7970122117 -1.5079469354 -0.6668672920 H -1.2486413849 -2.2500858549 -1.0658382660 H -2.6535281217 -1.9637330590 -0.5365014630 O -2.6072032171 0.9009400012 -2.3139448830 H -3.2782262079 0.4187136719 -2.8354136481 H -2.3058460333 1.6304537472 -2.8802720315 O -1.1552328221 -0.0548226681 1.3590223742 H -1.1861999755 0.3234101636 2.2682215761 H -0.9338512230 -0.9897358261 1.4817196676 N -7.1932177500 0.2350048895 1.1440471088 H -7.0948824242 -0.7247325639 1.5321689236 H -7.4180792515 0.9073458356 1.9087455745 H -8.0557562462 0.2232145311 0.5560308775 23 # ORCA AIMD Position Step 87, t=87.00 fs, E_Pot=-756.07828305 Hartree Al -1.9330743461 0.4171109886 -0.4739336648 O -1.9166915892 2.3392131852 -0.1292649585 H -1.4120513930 3.0408372415 -0.6112658439 H -2.7155338569 2.7176934765 0.2166705345 O -0.1004020243 0.7799066188 -1.2644128501 H 0.2941422827 0.5687921959 -2.1595816387 H 0.6659924654 0.8933203080 -0.6167897899 O -3.9599095588 0.2154883846 0.1376050184 H -4.7917488568 0.4875304004 -0.3673725336 H -4.4244680592 0.2664945282 1.0296723261 O -1.7979492602 -1.5064412725 -0.6632152267 H -1.2412171494 -2.2288628896 -1.0753877112 H -2.6607448484 -1.9753363370 -0.5538124943 O -2.6083689107 0.9022471070 -2.3108509946 H -3.2926884937 0.4282330283 -2.8257482303 H -2.2981513790 1.6385237230 -2.8745444247 O -1.1516569139 -0.0569082460 1.3589988955 H -1.2064768800 0.3051465673 2.2706413877 H -0.9460485442 -1.0065450571 1.4597761911 N -7.1782985559 0.2347265081 1.1372715264 H -7.0761413516 -0.7192574962 1.5082557979 H -7.4084746076 0.9045500357 1.9056500750 H -8.0247104386 0.2311828449 0.5464232404 23 # ORCA AIMD Position Step 88, t=88.00 fs, E_Pot=-756.07933007 Hartree Al -1.9373918921 0.4186516220 -0.4755106268 O -1.9240485812 2.3472630984 -0.1274853522 H -1.3970821803 3.0128277560 -0.5999763580 H -2.7476907664 2.7328515343 0.2200974512 O -0.0956453396 0.7832697840 -1.2683573635 H 0.3014022859 0.5809484387 -2.1659190529 H 0.6535152610 0.8882229382 -0.6172092575 O -3.9656083262 0.2145909886 0.1455595759 H -4.8019315234 0.4622320943 -0.3853231589 H -4.4332653248 0.2911008983 1.0292982149 O -1.7992084815 -1.5053691682 -0.6598589492 H -1.2311595363 -2.2010729738 -1.0851739398 H -2.6706559594 -1.9868113048 -0.5691021581 O -2.6094911997 0.9031140313 -2.3072678910 H -3.3093373847 0.4359177181 -2.8189726589 H -2.2894172286 1.6496348994 -2.8708135002 O -1.1484025160 -0.0587174968 1.3583797387 H -1.2264114609 0.2908388116 2.2745238749 H -0.9565989545 -1.0270470490 1.4392295976 N -7.1629762221 0.2348170818 1.1304730886 H -7.0605655659 -0.7130828404 1.4876044165 H -7.3969191870 0.8962070572 1.9007306331 H -7.9924703536 0.2386526970 0.5348856811 23 # ORCA AIMD Position Step 89, t=89.00 fs, E_Pot=-756.07829087 Hartree Al -1.9416947648 0.4204288655 -0.4770267229 O -1.9315320843 2.3543407393 -0.1255072394 H -1.3787461020 2.9909719191 -0.5899014573 H -2.7828256562 2.7543590901 0.2256263569 O -0.0909524522 0.7864001900 -1.2720125012 H 0.3066525210 0.5938420256 -2.1665054644 H 0.6401140194 0.8829314790 -0.6222490030 O -3.9713004552 0.2140707756 0.1531092311 H -4.8067828301 0.4342530727 -0.4028795354 H -4.4390945873 0.3130204595 1.0318019997 O -1.8011033689 -1.5047124869 -0.6567292171 H -1.2175675026 -2.1690859332 -1.0960925538 H -2.6788855992 -1.9962257133 -0.5828366697 O -2.6105816435 0.9036787125 -2.3034257989 H -3.3261193377 0.4434242037 -2.8140716044 H -2.2815504373 1.6600250929 -2.8667257330 O -1.1454161624 -0.0605750985 1.3571567265 H -1.2457448661 0.2796767953 2.2795140474 H -0.9666241059 -1.0452229552 1.4203932715 N -7.1470285837 0.2355005309 1.1236709808 H -7.0477144412 -0.7101556132 1.4717124297 H -7.3835742411 0.8830680765 1.8947145068 H -7.9625840624 0.2456813525 0.5189234520 23 # ORCA AIMD Position Step 90, t=90.00 fs, E_Pot=-756.07716657 Hartree Al -1.9459974548 0.4224636116 -0.4784463560 O -1.9399409550 2.3604479625 -0.1229325562 H -1.3553980837 2.9790729129 -0.5826465466 H -2.8095371435 2.7778336401 0.2281671523 O -0.0866977249 0.7892818288 -1.2755180177 H 0.3106204330 0.6071348257 -2.1628458174 H 0.6307379303 0.8781207655 -0.6279021610 O -3.9770188577 0.2139247985 0.1600735534 H -4.8048132313 0.4032980566 -0.4175311214 H -4.4430109219 0.3326350156 1.0374419741 O -1.8038671767 -1.5044024944 -0.6537635783 H -1.1998348031 -2.1352219656 -1.1090292855 H -2.6820284688 -2.0024302579 -0.5953883643 O -2.6116881973 0.9040448425 -2.2995523457 H -3.3406314231 0.4524863604 -2.8097318925 H -2.2762449921 1.6664316183 -2.8602363251 O -1.1426700569 -0.0627130776 1.3553958280 H -1.2641044437 0.2704143559 2.2839365181 H -0.9769230969 -1.0561382718 1.4037413164 N -7.1302810530 0.2367881747 1.1167825794 H -7.0373107570 -0.7127879677 1.4611216281 H -7.3691417990 0.8670986284 1.8893952487 H -7.9369787401 0.2524290384 0.4972451050 23 # ORCA AIMD Position Step 91, t=91.00 fs, E_Pot=-756.07790631 Hartree Al -1.9503188983 0.4247730456 -0.4797328562 O -1.9495659821 2.3657889049 -0.1196945005 H -1.3289440384 2.9762408120 -0.5766767218 H -2.8209106277 2.8004554500 0.2247678584 O -0.0832408768 0.7919265314 -1.2788957078 H 0.3146085456 0.6201862254 -2.1581176559 H 0.6295759795 0.8743204458 -0.6304318667 O -3.9827036920 0.2141157666 0.1663980492 H -4.7962354086 0.3696921518 -0.4277983020 H -4.4458420123 0.3502488473 1.0454869552 O -1.8075353331 -1.5043476979 -0.6509511067 H -1.1784056462 -2.1008388428 -1.1242133317 H -2.6787424534 -2.0055739032 -0.6069952599 O -2.6128657357 0.9042491927 -2.2957819173 H -3.3511565955 0.4642004139 -2.8050112944 H -2.2743908370 1.6673046599 -2.8504387931 O -1.1401786031 -0.0651860387 1.3531868424 H -1.2810250925 0.2618399009 2.2856930734 H -0.9877147044 -1.0576967712 1.3898389668 N -7.1126884250 0.2384474353 1.1096407315 H -7.0294281125 -0.7204836906 1.4550980864 H -7.3547089904 0.8508251128 1.8869772931 H -7.9150399992 0.2590661532 0.4706493836 23 # ORCA AIMD Position Step 92, t=92.00 fs, E_Pot=-756.07978514 Hartree Al -1.9546761553 0.4273637065 -0.4808501381 O -1.9601768822 2.3706577286 -0.1160060965 H -1.3042241930 2.9783129085 -0.5683414909 H -2.8151937862 2.8212337728 0.2147634716 O -0.0807624583 0.7943707159 -1.2819805392 H 0.3200168715 0.6323200137 -2.1559456806 H 0.6377828696 0.8716486566 -0.6285899902 O -3.9881898081 0.2145867867 0.1721544493 H -4.7830529679 0.3342437192 -0.4335443293 H -4.4481660791 0.3660196230 1.0543981959 O -1.8118982353 -1.5044448459 -0.6483540717 H -1.1551806833 -2.0660695881 -1.1408248829 H -2.6700495552 -2.0071948760 -0.6178172064 O -2.6141506702 0.9042579460 -2.2921228126 H -3.3572810806 0.4786780943 -2.7996940916 H -2.2758349297 1.6632173886 -2.8378177394 O -1.1379903167 -0.0678588261 1.3505937522 H -1.2960704049 0.2531856552 2.2832900599 H -0.9986523090 -1.0511897681 1.3791977871 N -7.0943506516 0.2401031060 1.1020782462 H -7.0243932532 -0.7303320641 1.4518905648 H -7.3414111687 0.8363704418 1.8889907518 H -7.8941476186 0.2657242521 0.4418346572 23 # ORCA AIMD Position Step 93, t=93.00 fs, E_Pot=-756.08075476 Hartree Al -1.9590844107 0.4302299143 -0.4817650231 O -1.9712047827 2.3752525764 -0.1122042763 H -1.2863709273 2.9807395223 -0.5541248853 H -2.7956371200 2.8411463420 0.1995796303 O -0.0791708715 0.7966577139 -1.2844819061 H 0.3276196431 0.6431635657 -2.1586444217 H 0.6527332853 0.8697907727 -0.6244359626 O -3.9932164996 0.2152767418 0.1775181256 H -4.7688414116 0.2979696057 -0.4360260168 H -4.4504413733 0.3799863176 1.0623108573 O -1.8165436049 -1.5045598630 -0.6460873117 H -1.1331468907 -2.0303277428 -1.1572063196 H -2.6590433445 -2.0099952134 -0.6280256030 O -2.6155482238 0.9039780875 -2.2884578436 H -3.3600792073 0.4950365932 -2.7943619352 H -2.2794052183 1.6567306036 -2.8241061666 O -1.1361681003 -0.0704377555 1.3476201289 H -1.3089929493 0.2443361787 2.2765037940 H -1.0089732842 -1.0410357520 1.3721418037 N -7.0754486429 0.2414155550 1.0940386867 H -7.0224904626 -0.7386079543 1.4493799038 H -7.3299772370 0.8245690560 1.8951821706 H -7.8711724544 0.2725159217 0.4142314114 23 # ORCA AIMD Position Step 94, t=94.00 fs, E_Pot=-756.08010768 Hartree Al -1.9635609897 0.4333564255 -0.4824482053 O -1.9819220312 2.3795490775 -0.1086327801 H -1.2785429807 2.9804842333 -0.5321221490 H -2.7700807335 2.8633621361 0.1824264020 O -0.0781659836 0.7988120456 -1.2861636781 H 0.3369757485 0.6528555232 -2.1659112159 H 0.6696731219 0.8682511772 -0.6218397895 O -3.9974793535 0.2161374015 0.1827076722 H -4.7578682886 0.2617144044 -0.4373656033 H -4.4531584911 0.3921621956 1.0676015675 O -1.8209996973 -1.5045193901 -0.6442669659 H -1.1153670275 -1.9931444097 -1.1715713109 H -2.6496734558 -2.0171049515 -0.6378883740 O -2.6170314016 0.9032907186 -2.2845898424 H -3.3617825539 0.5117142704 -2.7901685053 H -2.2832832116 1.6515624098 -2.8116782345 O -1.1347642399 -0.0725595649 1.3441973892 H -1.3198513998 0.2358345059 2.2665452270 H -1.0177778408 -1.0334082230 1.3687341532 N -7.0561551111 0.2422060493 1.0856305832 H -7.0237298057 -0.7424107975 1.4457157750 H -7.3204681518 0.8148253334 1.9032533810 H -7.8438589596 0.2795851004 0.3906784950 23 # ORCA AIMD Position Step 95, t=95.00 fs, E_Pot=-756.07981588 Hartree Al -1.9681274144 0.4367215941 -0.4828729316 O -1.9916392715 2.3832992527 -0.1055576761 H -1.2808627979 2.9766439378 -0.5024428723 H -2.7489279107 2.8926423280 0.1673955279 O -0.0773888118 0.8008284573 -1.2869706521 H 0.3464704154 0.6619376381 -2.1750593396 H 0.6840900817 0.8666294274 -0.6242517149 O -4.0007258664 0.2171439112 0.1878801651 H -4.7534833161 0.2258912762 -0.4392876485 H -4.4569302616 0.4026189830 1.0693274220 O -1.8249324670 -1.5041549659 -0.6429645965 H -1.1039633333 -1.9547655087 -1.1827330216 H -2.6446554160 -2.0307956122 -0.6477794727 O -2.6185489854 0.9021128308 -2.2803396027 H -3.3648949117 0.5270511686 -2.7883186342 H -2.2857608120 1.6510005762 -2.8024755894 O -1.1337974825 -0.0739530712 1.3402026827 H -1.3290037040 0.2287007151 2.2557005949 H -1.0244078257 -1.0334702009 1.3687866848 N -7.0365745166 0.2424711888 1.0770940583 H -7.0277922745 -0.7406012609 1.4396999592 H -7.3123784000 0.8058054432 1.9097133212 H -7.8115385196 0.2871514515 0.3725811412 23 # ORCA AIMD Position Step 96, t=96.00 fs, E_Pot=-756.08158497 Hartree Al -1.9728054265 0.4402982163 -0.4830122877 O -2.0000515433 2.3862058377 -0.1030501022 H -1.2900670047 2.9705285101 -0.4671023010 H -2.7398656796 2.9323736976 0.1574433660 O -0.0765568129 0.8026797125 -1.2870172765 H 0.3539707666 0.6710356462 -2.1825623520 H 0.6932068721 0.8647534483 -0.6333153748 O -4.0028516110 0.2182855882 0.1930263025 H -4.7565356622 0.1905816016 -0.4417435104 H -4.4624896123 0.4115351594 1.0674386242 O -1.8282974914 -1.5033738288 -0.6421861645 H -1.0994726149 -1.9163460024 -1.1905658495 H -2.6436676467 -2.0512328576 -0.6580674727 O -2.6200450523 0.9004642420 -2.2756644769 H -3.3710042874 0.5399380850 -2.7893825871 H -2.2860859282 1.6561583451 -2.7968944349 O -1.1332440276 -0.0746051301 1.3355123692 H -1.3369435776 0.2240748580 2.2464736017 H -1.0287553170 -1.0423331117 1.3719025347 N -7.0167269319 0.2423301062 1.0687244903 H -7.0341066245 -0.7340532084 1.4309277210 H -7.3049640924 0.7963835436 1.9112240795 H -7.7752752229 0.2955409352 0.3596046285 23 # ORCA AIMD Position Step 97, t=97.00 fs, E_Pot=-756.08329839 Hartree Al -1.9776127212 0.4440539665 -0.4828389854 O -2.0075453377 2.3881948812 -0.1009056351 H -1.2998933895 2.9653697341 -0.4294754652 H -2.7425115392 2.9804617327 0.1525167997 O -0.0755500830 0.8043314401 -1.2865102512 H 0.3576228030 0.6805750340 -2.1857494921 H 0.6965769606 0.8626945919 -0.6484029556 O -4.0039248674 0.2195418781 0.1979515229 H -4.7650668644 0.1559104025 -0.4426119283 H -4.4706071148 0.4192010819 1.0627314407 O -1.8313443767 -1.5021849922 -0.6418745331 H -1.1006776199 -1.8797835701 -1.1961234999 H -2.6434241646 -2.0762778520 -0.6689525577 O -2.6214907183 0.8984822818 -2.2707148984 H -3.3799222656 0.5502067294 -2.7927962157 H -2.2848002652 1.6653307203 -2.7934586739 O -1.1330544707 -0.0747773319 1.3300795439 H -1.3440220272 0.2227535181 2.2404049437 H -1.0312584701 -1.0563269312 1.3774933415 N -6.9965553680 0.2419564907 1.0607943754 H -7.0419958447 -0.7253651267 1.4197300060 H -7.2975650448 0.7862859138 1.9057069873 H -7.7375515757 0.3051912054 0.3498204929 23 # ORCA AIMD Position Step 98, t=98.00 fs, E_Pot=-756.08285677 Hartree Al -1.9825694484 0.4479597332 -0.4823258174 O -2.0149820246 2.3894931008 -0.0987688336 H -1.3031193659 2.9649699930 -0.3929192049 H -2.7499727655 3.0294961742 0.1502061520 O -0.0744425711 0.8057555574 -1.2856753951 H 0.3563847201 0.6906745451 -2.1838341324 H 0.6961121741 0.8607095560 -0.6667772576 O -4.0041244300 0.2208704691 0.2023760123 H -4.7755351284 0.1222450934 -0.4388453279 H -4.4819083134 0.4259960226 1.0564912135 O -1.8344770995 -1.5006593662 -0.6419278518 H -1.1049433852 -1.8472349065 -1.2013973082 H -2.6396099652 -2.1025966948 -0.6804012143 O -2.6229070937 0.8963618692 -2.2657730085 H -3.3898304271 0.5584962551 -2.7969643730 H -2.2832744504 1.6750677805 -2.7896173749 O -1.1331859136 -0.0748401784 1.3239791305 H -1.3502273912 0.2248877856 2.2372510776 H -1.0325985345 -1.0693900413 1.3848123224 N -6.9759295554 0.2415099461 1.0534772168 H -7.0508598460 -0.7180710752 1.4069103055 H -7.2898271383 0.7762850140 1.8929342064 H -7.7014464275 0.3166257414 0.3402970179 23 # ORCA AIMD Position Step 99, t=99.00 fs, E_Pot=-756.08189362 Hartree Al -1.9877017182 0.4519925026 -0.4814467362 O -2.0230837368 2.3905267543 -0.0963779659 H -1.2953955262 2.9710008328 -0.3589946305 H -2.7548749608 3.0711068394 0.1478921943 O -0.0734795655 0.8069383307 -1.2846929943 H 0.3502369372 0.7011579921 -2.1782287178 H 0.6955246690 0.8591441822 -0.6842903040 O -4.0036491336 0.2222180323 0.2060706281 H -4.7845196198 0.0901138014 -0.4280556844 H -4.4966581171 0.4323002621 1.0499702704 O -1.8380600583 -1.4988770951 -0.6422465405 H -1.1092744264 -1.8204606314 -1.2085297005 H -2.6289647459 -2.1270951086 -0.6921883778 O -2.6243546535 0.8942744871 -2.2611288704 H -3.3982996853 0.5657124855 -2.7999183147 H -2.2828958356 1.6819907106 -2.7829818285 O -1.1336253104 -0.0750794181 1.3173925191 H -1.3551587070 0.2300229030 2.2350720530 H -1.0333661255 -1.0762156403 1.3930424071 N -6.9546984259 0.2410597781 1.0467882199 H -7.0602749406 -0.7153027967 1.3932639782 H -7.2818071028 0.7680558968 1.8745609998 H -7.6693745862 0.3303226760 0.3282766411 23 # ORCA AIMD Position Step 100, t=100.00 fs, E_Pot=-756.08256059 Hartree Al -1.9930365712 0.4561317199 -0.4801790749 O -2.0320289631 2.3918309476 -0.0936832337 H -1.2780475066 2.9810240059 -0.3268633142 H -2.7528732907 3.0993021304 0.1439486479 O -0.0729800634 0.8078822880 -1.2836278787 H 0.3400868689 0.7116501905 -2.1721746219 H 0.6988114847 0.8582907810 -0.6968246368 O -4.0026606173 0.2235434034 0.2089457894 H -4.7898238880 0.0599524015 -0.4095223606 H -4.5145407411 0.4383932442 1.0439024558 O -1.8422567027 -1.4969027958 -0.6427938907 H -1.1116981815 -1.8002493323 -1.2187395766 H -2.6104358168 -2.1478905160 -0.7039811716 O -2.6258979059 0.8923186227 -2.2569807352 H -3.4034461901 0.5724847385 -2.8000777593 H -2.2844586577 1.6841454067 -2.7722058184 O -1.1343881353 -0.0755983943 1.3105426849 H -1.3582308311 0.2374394427 2.2312264319 H -1.0338800098 -1.0741445603 1.4014165084 N -6.9327953609 0.2405316776 1.0405703686 H -7.0699321903 -0.7183813885 1.3791044352 H -7.2739408855 0.7637385855 1.8536217839 H -7.6419280255 0.3464879863 0.3124829246 23 # ORCA AIMD Position Step 101, t=101.00 fs, E_Pot=-756.08476745 Hartree Al -1.9985931689 0.4603520206 -0.4785075523 O -2.0414898206 2.3939005631 -0.0907836011 H -1.2567835428 2.9897179825 -0.2945604942 H -2.7432180587 3.1115429894 0.1379219246 O -0.0731729612 0.8086052584 -1.2823772011 H 0.3273749326 0.7217407186 -2.1696355172 H 0.7079995928 0.8582257805 -0.7022140890 O -4.0012598120 0.2248373502 0.2110764149 H -4.7909257338 0.0318371254 -0.3845128172 H -4.5345838239 0.4444166159 1.0383468164 O -1.8469529086 -1.4947725185 -0.6436347991 H -1.1121738023 -1.7861864038 -1.2315670766 H -2.5854439489 -2.1647606429 -0.7154190401 O -2.6275727103 0.8905031165 -2.2533839077 H -3.4046925149 0.5788658322 -2.7967769355 H -2.2878922531 1.6816150625 -2.7573509394 O -1.1355035770 -0.0763032068 1.3036190674 H -1.3589590202 0.2465432976 2.2235706978 H -1.0341318266 -1.0637992177 1.4093438459 N -6.9103191828 0.2397276066 1.0345540193 H -7.0794538472 -0.7261486859 1.3641096409 H -7.2667742405 0.7651943616 1.8334521281 H -7.6175568756 0.3648598487 0.2936998021 23 # ORCA AIMD Position Step 102, t=102.00 fs, E_Pot=-756.08673869 Hartree Al -2.0043809010 0.4646218796 -0.4764260918 O -2.0508772233 2.3969851132 -0.0878236299 H -1.2380530021 2.9918628476 -0.2605523923 H -2.7285273551 3.1090280364 0.1304465891 O -0.0740625855 0.8091338495 -1.2807119970 H 0.3133811440 0.7311893179 -2.1734870436 H 0.7216903169 0.8587303574 -0.7013920550 O -3.9994794642 0.2261317885 0.2126744101 H -4.7889477031 0.0052868961 -0.3560229461 H -4.5553105682 0.4504238172 1.0328695700 O -1.8518016506 -1.4924748052 -0.6449175704 H -1.1123083380 -1.7769157064 -1.2450647719 H -2.5574839192 -2.1791693564 -0.7261842902 O -2.6293711357 0.8887501906 -2.2502411804 H -3.4029967171 0.5843061970 -2.7904483775 H -2.2922781257 1.6765189796 -2.7398320333 O -1.1370010581 -0.0769316112 1.2967183727 H -1.3571675169 0.2571300216 2.2112754477 H -1.0338004164 -1.0489038458 1.4165384280 N -6.8875223711 0.2384309794 1.0284815948 H -7.0882745529 -0.7355293608 1.3475994689 H -7.2604504114 0.7731081355 1.8162608601 H -7.5933382387 0.3847144421 0.2741774958 23 # ORCA AIMD Position Step 103, t=103.00 fs, E_Pot=-756.08707871 Hartree Al -2.0104039434 0.4689067490 -0.4739363289 O -2.0595290199 2.4009529485 -0.0849483039 H -1.2263432396 2.9843672504 -0.2243092294 H -2.7146098925 3.0968934429 0.1231714323 O -0.0754391194 0.8094916503 -1.2784285775 H 0.2985494021 0.7400579816 -2.1838318192 H 0.7358890693 0.8593771805 -0.6976533035 O -3.9972934485 0.2274936901 0.2140176757 H -4.7861343481 -0.0207617292 -0.3279929110 H -4.5751079041 0.4564967136 1.0269478280 O -1.8563737116 -1.4899512717 -0.6468112059 H -1.1141267302 -1.7707071279 -1.2568122398 H -2.5310195297 -2.1936730421 -0.7360170048 O -2.6312417061 0.8869232623 -2.2473375899 H -3.4005657433 0.5878410842 -2.7824626067 H -2.2961616347 1.6723663171 -2.7219501398 O -1.1389005856 -0.0771296395 1.2898165730 H -1.3530587576 0.2694915731 2.1951039672 H -1.0323514925 -1.0351596868 1.4230781836 N -6.8647266801 0.2365316871 1.0222224502 H -7.0957112995 -0.7429481440 1.3290105634 H -7.2542511706 0.7864407625 1.8021772951 H -7.5662417968 0.4050949366 0.2563662043 23 # ORCA AIMD Position Step 104, t=104.00 fs, E_Pot=-756.08684182 Hartree Al -2.0166657170 0.4731721819 -0.4710441955 O -2.0668276729 2.4053071209 -0.0822924698 H -1.2232313767 2.9668083269 -0.1861230125 H -2.7095855751 3.0834660150 0.1184606792 O -0.0770163046 0.8096918425 -1.2754783650 H 0.2824139481 0.7486507703 -2.1978027127 H 0.7462696941 0.8597121361 -0.6947795997 O -3.9946656497 0.2290001809 0.2153567469 H -4.7846963351 -0.0476347361 -0.3040717358 H -4.5925719029 0.4628159181 1.0202484926 O -1.8603402646 -1.4871522010 -0.6494484784 H -1.1188786164 -1.7659831073 -1.2649777864 H -2.5098053172 -2.2105270336 -0.7446108626 O -2.6331013401 0.8848912390 -2.2444295117 H -3.4000125638 0.5884777824 -2.7745898919 H -2.2982172087 1.6726178416 -2.7059832954 O -1.1412034756 -0.0765937090 1.2827917429 H -1.3471243600 0.2843119738 2.1771176581 H -1.0292773501 -1.0278564843 1.4292620339 N -6.8422272319 0.2340823706 1.0157959885 H -7.1011546371 -0.7456706320 1.3082397687 H -7.2466143398 0.8026948041 1.7895367162 H -7.5341127921 0.4251000405 0.2418648010 23 # ORCA AIMD Position Step 105, t=105.00 fs, E_Pot=-756.08844981 Hartree Al -2.0231677408 0.4773835400 -0.4677586460 O -2.0724136905 2.4094129431 -0.0799404082 H -1.2272169197 2.9413545574 -0.1467269712 H -2.7205866784 3.0767375754 0.1183517424 O -0.0785807812 0.8097384665 -1.2719761986 H 0.2641599393 0.7573236815 -2.2109936033 H 0.7500309025 0.8594008763 -0.6955039744 O -3.9916277481 0.2306985789 0.2168312899 H -4.7853632548 -0.0762867437 -0.2863718310 H -4.6067052476 0.4696485114 1.0126967438 O -1.8636038630 -1.4841236694 -0.6528982547 H -1.1264235962 -1.7616425064 -1.2689402680 H -2.4953863400 -2.2300323799 -0.7514431413 O -2.6348587652 0.8826113982 -2.2413633691 H -3.4031453440 0.5856930101 -2.7682091727 H -2.2980644360 1.6788601403 -2.6931445618 O -1.1438823467 -0.0752338089 1.2755006690 H -1.3399255017 0.3023298591 2.1598749170 H -1.0244449657 -1.0289466686 1.4352472283 N -6.8202238428 0.2312748787 1.0093159883 H -7.1042745285 -0.7426077640 1.2857676458 H -7.2356543634 0.8188167180 1.7760972549 H -7.4961389818 0.4441063856 0.2309017933 23 # ORCA AIMD Position Step 106, t=106.00 fs, E_Pot=-756.09133190 Hartree Al -2.0299039668 0.4815046531 -0.4640933135 O -2.0765028540 2.4128680084 -0.0778568858 H -1.2338828722 2.9124449027 -0.1068917469 H -2.7484565327 3.0787964556 0.1229919115 O -0.0800845382 0.8096307976 -1.2681277169 H 0.2433072628 0.7663193079 -2.2193993533 H 0.7467627781 0.8582972096 -0.7007861400 O -3.9883241315 0.2325728879 0.2184386164 H -4.7866380351 -0.1067187875 -0.2749287494 H -4.6169802034 0.4772725162 1.0044152597 O -1.8663118572 -1.4810387686 -0.6571560425 H -1.1351958693 -1.7571973114 -1.2694232346 H -2.4868646037 -2.2499528359 -0.7557458986 O -2.6364485517 0.8801696189 -2.2381521588 H -3.4099809869 0.5798044119 -2.7636508161 H -2.2966802644 1.6898015118 -2.6831030451 O -1.1468818152 -0.0732215623 1.2678755805 H -1.3318187037 0.3238276033 2.1453120383 H -1.0183102813 -1.0358231567 1.4407568031 N -6.7987874801 0.2283798120 1.0029206243 H -7.1051788914 -0.7345658520 1.2626090871 H -7.2198171885 0.8321606753 1.7602599858 H -7.4529125507 0.4618919972 0.2222618979 23 # ORCA AIMD Position Step 107, t=107.00 fs, E_Pot=-756.09263810 Hartree Al -2.0368628825 0.4855023062 -0.4600651018 O -2.0799167228 2.4156452900 -0.0758963315 H -1.2370292368 2.8857640257 -0.0669542239 H -2.7861909146 3.0845759279 0.1303365705 O -0.0816761770 0.8093657378 -1.2641479823 H 0.2200714632 0.7757169895 -2.2208475559 H 0.7386108100 0.8564485138 -0.7096814708 O -3.9849709051 0.2345445910 0.2200690515 H -4.7854321605 -0.1379453219 -0.2681716722 H -4.6233574078 0.4859077611 0.9956530012 O -1.8687599144 -1.4781288009 -0.6621496205 H -1.1426501692 -1.7527371072 -1.2681989562 H -2.4819979588 -2.2666092220 -0.7567307716 O -2.6378599336 0.8777341242 -2.2349482087 H -3.4186975039 0.5719359030 -2.7601271989 H -2.2960013513 1.7020138361 -2.6744571523 O -1.1501396192 -0.0708569282 1.2599745166 H -1.3227660164 0.3482128393 2.1338015034 H -1.0117713658 -1.0430359821 1.4451783039 N -6.7778371646 0.2256771931 0.9967159102 H -7.1044794789 -0.7239929571 1.2401005794 H -7.1983458239 0.8411658543 1.7417465032 H -7.4061201912 0.4786735907 0.2135599115 23 # ORCA AIMD Position Step 108, t=108.00 fs, E_Pot=-756.09248459 Hartree Al -2.0440344644 0.4893519367 -0.4556902296 O -2.0835966012 2.4179207878 -0.0739103541 H -1.2318291511 2.8660334881 -0.0265555078 H -2.8236146860 3.0867729910 0.1376638800 O -0.0836743548 0.8089383247 -1.2601932556 H 0.1953700599 0.7854746962 -2.2156411961 H 0.7297851187 0.8540452335 -0.7197239873 O -3.9817623505 0.2365058818 0.2215724075 H -4.7785091030 -0.1685065134 -0.2639480384 H -4.6262736424 0.4956908768 0.9867598136 O -1.8712497133 -1.4755806759 -0.6677712506 H -1.1461562028 -1.7486936597 -1.2673560432 H -2.4786086795 -2.2766577921 -0.7538826192 O -2.6391348560 0.8754657398 -2.2319419976 H -3.4265847053 0.5635686971 -2.7562963621 H -2.2980410534 1.7117680606 -2.6657008751 O -1.1536115027 -0.0683766520 1.2519568698 H -1.3123702023 0.3739986818 2.1240381061 H -1.0057807230 -1.0452760542 1.4479250164 N -6.7571550317 0.2233839965 0.9907309982 H -7.1031679659 -0.7141535877 1.2195518031 H -7.1714728467 0.8456768918 1.7217430177 H -7.3578690712 0.4949805056 0.2019416686 23 # ORCA AIMD Position Step 109, t=109.00 fs, E_Pot=-756.09317861 Hartree Al -2.0514086465 0.4930358534 -0.4509853099 O -2.0880427660 2.4199282680 -0.0718102920 H -1.2186729905 2.8547854762 0.0149010489 H -2.8524325258 3.0803399972 0.1430082701 O -0.0864691731 0.8083437138 -1.2562987620 H 0.1706364364 0.7955043564 -2.2064969553 H 0.7251440677 0.8513130793 -0.7279570773 O -3.9787971513 0.2383586644 0.2228123663 H -4.7637021655 -0.1970939452 -0.2604246888 H -4.6265914587 0.5066717058 0.9781817871 O -1.8739603023 -1.4734775719 -0.6739289913 H -1.1441417542 -1.7454560992 -1.2683140124 H -2.4754767145 -2.2783709073 -0.7471185882 O -2.6403365448 0.8734541046 -2.2292669184 H -3.4312837936 0.5559887660 -2.7510203917 H -2.3041516412 1.7166132756 -2.6559836938 O -1.1572782610 -0.0658480750 1.2440140963 H -1.3001155101 0.3992181828 2.1138532649 H -1.0010040119 -1.0394785164 1.4487407680 N -6.7364751477 0.2215885387 0.9848864468 H -7.1022457042 -0.7078221371 1.2018640034 H -7.1403915740 0.8469146805 1.7026626774 H -7.3098511889 0.5113078235 0.1851924038 23 # ORCA AIMD Position Step 110, t=110.00 fs, E_Pot=-756.09554095 Hartree Al -2.0589676223 0.4965375541 -0.4459729417 O -2.0931529007 2.4218820066 -0.0695450386 H -1.2036095077 2.8503239726 0.0573830920 H -2.8682882729 3.0637390527 0.1456069981 O -0.0903544170 0.8075813172 -1.2523327222 H 0.1474929239 0.8057527110 -2.1977043421 H 0.7278709559 0.8483731221 -0.7325311760 O -3.9760489067 0.2400447870 0.2236993501 H -4.7405256679 -0.2230209474 -0.2565893118 H -4.6255017661 0.5187920450 0.9703933422 O -1.8768723282 -1.4717841932 -0.6805861303 H -1.1369389998 -1.7430569266 -1.2711079880 H -2.4726640147 -2.2721886055 -0.7367898566 O -2.6415144580 0.8716957411 -2.2269481898 H -3.4316762591 0.5498909729 -2.7439028289 H -2.3146758398 1.7161637747 -2.6454339334 O -1.1611398151 -0.0631592141 1.2362961237 H -1.2856332898 0.4220391178 2.1013549827 H -0.9976278356 -1.0256544722 1.4478557105 N -6.7156035972 0.2202191058 0.9789888885 H -7.1022220753 -0.7059909678 1.1872544463 H -7.1069907162 0.8470608220 1.6875228927 H -7.2627138814 0.5276936403 0.1628550923 23 # ORCA AIMD Position Step 111, t=111.00 fs, E_Pot=-756.09834526 Hartree Al -2.0666809142 0.4998376896 -0.4406850460 O -2.0984293856 2.4238659823 -0.0670842414 H -1.1946548926 2.8497020293 0.0999691977 H -2.8711690980 3.0387617043 0.1458772284 O -0.0953760134 0.8066570274 -1.2480330123 H 0.1272674198 0.8162625310 -2.1933155291 H 0.7375386720 0.8451579848 -0.7339349410 O -3.9733709653 0.2415693008 0.2242116427 H -4.7103091413 -0.2465335291 -0.2524176478 H -4.6243724304 0.5318298966 0.9637188697 O -1.8797757372 -1.4703500278 -0.6877626625 H -1.1267386531 -1.7411694395 -1.2744483591 H -2.4714340394 -2.2606710181 -0.7235572717 O -2.6426826219 0.8700998356 -2.2248933814 H -3.4282367717 0.5452021814 -2.7354780702 H -2.3289382356 1.7122055006 -2.6351309609 O -1.1652103700 -0.0600587657 1.2288591326 H -1.2688326169 0.4413135341 2.0857671524 H -0.9952906064 -1.0068350216 1.4460195462 N -6.6944909837 0.2190872004 0.9727844346 H -7.1027980450 -0.7073858838 1.1752350398 H -7.0732728313 0.8483668528 1.6788640864 H -7.2160146228 0.5435347462 0.1366419410 23 # ORCA AIMD Position Step 112, t=112.00 fs, E_Pot=-756.09998493 Hartree Al -2.0745106122 0.5029156531 -0.4351612282 O -2.1032269827 2.4257437240 -0.0644370132 H -1.1978809756 2.8505612148 0.1412847610 H -2.8654248049 3.0101598538 0.1453288536 O -0.1013232364 0.8055821504 -1.2431684343 H 0.1105188863 0.8271327531 -2.1948802400 H 0.7503918519 0.8414736360 -0.7346522053 O -3.9705262902 0.2430110146 0.2244040967 H -4.6759173678 -0.2688522757 -0.2487775747 H -4.6245087555 0.5452952807 0.9581059414 O -1.8823653045 -1.4689387212 -0.6954983849 H -1.1165978687 -1.7394222388 -1.2765440580 H -2.4737378471 -2.2477352263 -0.7082056334 O -2.6438134630 0.8685204074 -2.2229202979 H -3.4228544118 0.5411301319 -2.7270694280 H -2.3455400834 1.7081167105 -2.6267711149 O -1.1695126049 -0.0562320732 1.2216474865 H -1.2499074218 0.4569009874 2.0677901855 H -0.9931820779 -0.9881460008 1.4443566794 N -6.6732187847 0.2180083601 0.9660704649 H -7.1029788606 -0.7092359296 1.1648890885 H -7.0406190021 0.8520158737 1.6775089283 H -7.1688245186 0.5578074421 0.1097714900 23 # ORCA AIMD Position Step 113, t=113.00 fs, E_Pot=-756.10058040 Hartree Al -2.0824155234 0.5057512169 -0.4294445326 O -2.1069014190 2.4271666868 -0.0616790879 H -1.2156423365 2.8518171483 0.1801884055 H -2.8592296240 2.9848729356 0.1463572402 O -0.1078600815 0.8043706091 -1.2376950463 H 0.0968973354 0.8384194613 -2.2004808215 H 0.7615261416 0.8371345839 -0.7376183759 O -3.9672472997 0.2445096342 0.2243905261 H -4.6409548032 -0.2918985731 -0.2469725681 H -4.6269947277 0.5583761731 0.9529716224 O -1.8843845200 -1.4673050683 -0.7038126901 H -1.1092126326 -1.7377385900 -1.2760245429 H -2.4811754950 -2.2371168913 -0.6914286060 O -2.6448454475 0.8668206021 -2.2208263371 H -3.4181054526 0.5364554838 -2.7203241594 H -2.3629669742 1.7075310751 -2.6220007236 O -1.1740665700 -0.0514299992 1.2145262754 H -1.2291927560 0.4696827485 2.0493972777 H -0.9903763438 -0.9747198215 1.4439567279 N -6.6519319241 0.2169114788 0.9588014754 H -7.1015311638 -0.7085813008 1.1552206918 H -7.0093524253 0.8574366880 1.6819273532 H -7.1204314682 0.5695332954 0.0856945050 23 # ORCA AIMD Position Step 114, t=114.00 fs, E_Pot=-756.10206166 Hartree Al -2.0903531716 0.5083267789 -0.4235796603 O -2.1090242172 2.4277230061 -0.0589321153 H -1.2461694988 2.8538024903 0.2162910628 H -2.8615530413 2.9695256795 0.1513767674 O -0.1146802894 0.8030388390 -1.2317752979 H 0.0854479320 0.8500323969 -2.2058881317 H 0.7670907245 0.8320651024 -0.7447811907 O -3.9633244437 0.2462102902 0.2242897383 H -4.6084629274 -0.3174139236 -0.2479184784 H -4.6326054780 0.5699416667 0.9472562379 O -1.8857633584 -1.4653020761 -0.7126686473 H -1.1060005850 -1.7365296776 -1.2725460381 H -2.4937110356 -2.2305317252 -0.6737987036 O -2.6457106463 0.8649552901 -2.2184858164 H -3.4160929222 0.5300574749 -2.7165120494 H -2.3802893106 1.7124914718 -2.6215808852 O -1.1788628008 -0.0456165172 1.2073624623 H -1.2070130739 0.4811837828 2.0331649264 H -0.9863862301 -0.9689774704 1.4452509029 N -6.6307569076 0.2158658839 0.9511116628 H -7.0974715518 -0.7034506576 1.1454391734 H -6.9789574787 0.8626757828 1.6887935819 H -7.0708304459 0.5781886556 0.0669317729 23 # ORCA AIMD Position Step 115, t=115.00 fs, E_Pot=-756.10468739 Hartree Al -2.0982770525 0.5106280125 -0.4176143955 O -2.1097322541 2.4272024080 -0.0562905088 H -1.2838149348 2.8582439974 0.2503551768 H -2.8763104961 2.9662580358 0.1611935720 O -0.1216059465 0.8016039446 -1.2256799952 H 0.0750748092 0.8617443255 -2.2068234446 H 0.7654744485 0.8263199403 -0.7564474808 O -3.9586887570 0.2481810589 0.2241543269 H -4.5796438646 -0.3457766361 -0.2512565194 H -4.6418263309 0.5786594066 0.9396868549 O -1.8866784873 -1.4629325198 -0.7219483177 H -1.1066956450 -1.7367065501 -1.2669570470 H -2.5090930634 -2.2268970926 -0.6559343840 O -2.6463816531 0.8630144730 -2.2159267378 H -3.4173212054 0.5214692301 -2.7158538750 H -2.3975088815 1.7222143662 -2.6248682032 O -1.1838427374 -0.0390162908 1.2001223495 H -1.1835737744 0.4928302979 2.0211702728 H -0.9815421677 -0.9692007888 1.4476298047 N -6.6097400226 0.2150280961 0.9432608183 H -7.0904058910 -0.6934840337 1.1350995729 H -6.9486952010 0.8655100295 1.6943481592 H -7.0208700028 0.5839340419 0.0543796108 23 # ORCA AIMD Position Step 116, t=116.00 fs, E_Pot=-756.10622740 Hartree Al -2.1061386516 0.5126495746 -0.4115978876 O -2.1098219132 2.4257206097 -0.0537707758 H -1.3205457345 2.8678487339 0.2843201766 H -2.8993567906 2.9710763307 0.1741396061 O -0.1286265611 0.8000797361 -1.2196780591 H 0.0648607130 0.8733005127 -2.2007845192 H 0.7576750354 0.8200398686 -0.7712279877 O -3.9534227282 0.2503658451 0.2239407547 H -4.5536410491 -0.3754920224 -0.2551896930 H -4.6549754463 0.5832154522 0.9291240942 O -1.8874912831 -1.4602939506 -0.7314596501 H -1.1095199902 -1.7395302183 -1.2610456737 H -2.5236617039 -2.2233604593 -0.6386377575 O -2.6469061353 0.8611827656 -2.2133243036 H -3.4204167850 0.5110688991 -2.7173691302 H -2.4152762346 1.7335262871 -2.6300580650 O -1.1889052927 -0.0319918237 1.1929220615 H -1.1589932328 0.5051868851 2.0139221631 H -0.9768542480 -0.9707376560 1.4496937884 N -6.5888140267 0.2145705200 0.9355553452 H -7.0806438671 -0.6799826438 1.1241144105 H -6.9180982959 0.8644406713 1.6956292074 H -6.9720834707 0.5876492434 0.0471403474 23 # ORCA AIMD Position Step 117, t=117.00 fs, E_Pot=-756.10624190 Hartree Al -2.1138950410 0.5143969727 -0.4055730217 O -2.1102645894 2.4236086972 -0.0513145407 H -1.3496687831 2.8847508792 0.3202596756 H -2.9224663563 2.9771143409 0.1871924927 O -0.1358928343 0.7984707977 -1.2139511560 H 0.0542159386 0.8845756172 -2.1879431717 H 0.7469541176 0.8133779133 -0.7864393787 O -3.9476903162 0.2526111341 0.2235353188 H -4.5283997325 -0.4038476676 -0.2572430584 H -4.6723073246 0.5825737200 0.9148789320 O -1.8885941757 -1.4574799547 -0.7409930205 H -1.1120360533 -1.7462688422 -1.2568402089 H -2.5339441282 -2.2171730956 -0.6227722631 O -2.6473976607 0.8596452601 -2.2109167255 H -3.4229235648 0.4997611778 -2.7193710257 H -2.4342619187 1.7426700623 -2.6350385206 O -1.1939380611 -0.0248462087 1.1860011746 H -1.1334330763 0.5176655316 2.0099894165 H -0.9734407357 -0.9687736334 1.4499405563 N -6.5677903313 0.2146194974 0.9282661099 H -7.0691458429 -0.6656003081 1.1126792687 H -6.8872460361 0.8593696734 1.6913653056 H -6.9263450875 0.5908065633 0.0427662730 23 # ORCA AIMD Position Step 118, t=118.00 fs, E_Pot=-756.10643138 Hartree Al -2.1215091410 0.5158838245 -0.3995817958 O -2.1116373092 2.4213031711 -0.0487642279 H -1.3695405923 2.9084542020 0.3584515786 H -2.9386106830 2.9784487861 0.1975471927 O -0.1436517451 0.7967709220 -1.2085459143 H 0.0429037197 0.8956770837 -2.1710810153 H 0.7377319213 0.8064266816 -0.7988794901 O -3.9416541553 0.2547387730 0.2228200561 H -4.5019321565 -0.4282074834 -0.2553733172 H -4.6941773073 0.5760992233 0.8968151623 O -1.8902534653 -1.4545272860 -0.7503933099 H -1.1124616990 -1.7577235684 -1.2557081687 H -2.5378293599 -2.2069550743 -0.6090317213 O -2.6479906320 0.8585217192 -2.2089102917 H -3.4224602113 0.4884569912 -2.7201981529 H -2.4547299057 1.7468736126 -2.6381414500 O -1.1988353328 -0.0177243523 1.1796463933 H -1.1072662852 0.5289503835 2.0067220560 H -0.9720893375 -0.9603087910 1.4473017780 N -6.5464110377 0.2152194359 0.9215606875 H -7.0571134593 -0.6534199428 1.1010853071 H -6.8567748635 0.8516165854 1.6821136672 H -6.8854005769 0.5950468018 0.0382203568 23 # ORCA AIMD Position Step 119, t=119.00 fs, E_Pot=-756.10778392 Hartree Al -2.1289435012 0.5171307671 -0.3936695613 O -2.1139462492 2.4192844909 -0.0458501600 H -1.3839151381 2.9350950961 0.3963477835 H -2.9443954435 2.9717614058 0.2034088938 O -0.1521094669 0.7949640843 -1.2033497380 H 0.0310111490 0.9069811482 -2.1548366067 H 0.7334962901 0.7991814950 -0.8060035239 O -3.9354236670 0.2566153893 0.2217244669 H -4.4731352772 -0.4471744669 -0.2487912562 H -4.7211515455 0.5636279141 0.8753870063 O -1.8924936120 -1.4514089246 -0.7596170478 H -1.1108429375 -1.7737392853 -1.2576455677 H -2.5352198534 -2.1933105630 -0.5976746258 O -2.6487897187 0.8578365941 -2.2074102771 H -3.4176798770 0.4776046108 -2.7188368521 H -2.4763755184 1.7453183027 -2.6386140321 O -1.2035160840 -0.0106031520 1.1740995870 H -1.0810806112 0.5377717211 2.0014488520 H -0.9729786999 -0.9451335810 1.4414383981 N -6.5244346970 0.2163093553 0.9154369181 H -7.0454242035 -0.6458393436 1.0895036094 H -6.8278247431 0.8437223016 1.6701418298 H -6.8504185021 0.6015935024 0.0311871851 23 # ORCA AIMD Position Step 120, t=120.00 fs, E_Pot=-756.10993720 Hartree Al -2.1361592730 0.5181602277 -0.3878850973 O -2.1168383330 2.4179439378 -0.0422900482 H -1.3982068705 2.9593753505 0.4299392818 H -2.9404376586 2.9565622585 0.2042012174 O -0.1612814600 0.7930318455 -1.1981428663 H 0.0187687646 0.9189918332 -2.1437743030 H 0.7346068131 0.7915729401 -0.8070407190 O -3.9290428430 0.2581940623 0.2202496763 H -4.4419873261 -0.4611398928 -0.2382027942 H -4.7539616122 0.5453960816 0.8514836744 O -1.8950938749 -1.4480494526 -0.7687357398 H -1.1090930048 -1.7930839292 -1.2613537835 H -2.5280212362 -2.1787265137 -0.5883638198 O -2.6498358397 0.8575202609 -2.2063937706 H -3.4087440376 0.4669293429 -2.7152474766 H -2.4984022834 1.7394138735 -2.6367807375 O -1.2079380959 -0.0033326990 1.1694886509 H -1.0555205186 0.5435966835 1.9925522164 H -0.9756066974 -0.9258869457 1.4327976506 N -6.5017231438 0.2177410521 0.9097061510 H -7.0340691945 -0.6436006216 1.0778380634 H -6.8017752560 0.8387482585 1.6586845415 H -6.8216929769 0.6107304054 0.0212266247 23 # ORCA AIMD Position Step 121, t=121.00 fs, E_Pot=-756.11205895 Hartree Al -2.1431167980 0.5189957577 -0.3822807647 O -2.1198234795 2.4174456371 -0.0379132735 H -1.4161856991 2.9769103336 0.4557640665 H -2.9311602748 2.9350073112 0.2005623364 O -0.1709584680 0.7909672156 -1.1927382295 H 0.0062661863 0.9320343664 -2.1400115249 H 0.7380143531 0.7835501460 -0.8031271960 O -3.9225014855 0.2595265311 0.2184696031 H -4.4093741141 -0.4723289316 -0.2256284200 H -4.7935529244 0.5219145546 0.8262629838 O -1.8977007803 -1.4443505621 -0.7778854401 H -1.1098733909 -1.8138324550 -1.2650361363 H -2.5194658591 -2.1667932459 -0.5802015356 O -2.6510979541 0.8574352324 -2.2057220354 H -3.3971954295 0.4554471009 -2.7103235999 H -2.5197819307 1.7323725153 -2.6338776213 O -1.2121042920 0.0042991958 1.1658049855 H -1.0310564065 0.5469357615 1.9799758392 H -0.9789329364 -0.9072910534 1.4224336672 N -6.4782802850 0.2193562097 0.9040756352 H -7.0219781902 -0.6455610853 1.0657585281 H -6.7797376999 0.8390750336 1.6505537657 H -6.7986765888 0.6217077923 0.0099530406 23 # ORCA AIMD Position Step 122, t=122.00 fs, E_Pot=-756.11427911 Hartree Al -2.1497806785 0.5196616737 -0.3769090893 O -2.1223821035 2.4176764521 -0.0327230944 H -1.4388301373 2.9854648151 0.4720819146 H -2.9242478805 2.9114516051 0.1941880369 O -0.1808119206 0.7887887499 -1.1871154821 H -0.0067304885 0.9459530955 -2.1419498034 H 0.7390889293 0.7751488180 -0.7964318745 O -3.9157663353 0.2607357657 0.2165033109 H -4.3765572364 -0.4841557751 -0.2137707151 H -4.8411246697 0.4937886132 0.8009770778 O -1.9000027210 -1.4402504361 -0.7871913367 H -1.1152136343 -1.8339859295 -1.2672998063 H -2.5127054931 -2.1606617815 -0.5720825498 O -2.6524900646 0.8574295628 -2.2051961120 H -3.3853299266 0.4417685728 -2.7055276627 H -2.5396057780 1.7280579210 -2.6315443970 O -1.2160482277 0.0124624504 1.1629326920 H -1.0078001719 0.5492657211 1.9651941427 H -0.9817938495 -0.8943531180 1.4115382965 N -6.4542323041 0.2210947198 0.8983021699 H -7.0073833158 -0.6494024151 1.0529070091 H -6.7619825327 0.8451935711 1.6466821649 H -6.7803151798 0.6331539477 0.0000932451 23 # ORCA AIMD Position Step 123, t=123.00 fs, E_Pot=-756.11817040 Hartree Al -2.1561240846 0.5201828815 -0.3718199630 O -2.1241033937 2.4183197098 -0.0268811635 H -1.4644007243 2.9853388137 0.4792990754 H -2.9283583515 2.8908988813 0.1871463413 O -0.1905456880 0.7865415402 -1.1814287637 H -0.0206531486 0.9600946107 -2.1452856755 H 0.7339382642 0.7664898720 -0.7890443562 O -3.9088265995 0.2619389565 0.2144578461 H -4.3443430285 -0.4997918469 -0.2049710722 H -4.8982625987 0.4615442938 0.7768778015 O -1.9018859351 -1.4358052497 -0.7966962411 H -1.1256264813 -1.8520103745 -1.2677032295 H -2.5091864619 -2.1612457409 -0.5633007988 O -2.6539138368 0.8574104659 -2.2046501123 H -3.3751518633 0.4247057728 -2.7022387142 H -2.5574227831 1.7292129524 -2.6310173416 O -1.2197952196 0.0211530924 1.1607236492 H -0.9854684057 0.5525714982 1.9506533960 H -0.9835334353 -0.8898075877 1.4007988240 N -6.4297718452 0.2230558449 0.8923009967 H -6.9884513172 -0.6527573138 1.0391214379 H -6.7476869741 0.8553613861 1.6456782525 H -6.7654450054 0.6436734761 -0.0058340351 23 # ORCA AIMD Position Step 124, t=124.00 fs, E_Pot=-756.12464758 Hartree Al -2.1621315962 0.5205849044 -0.3670589616 O -2.1249637455 2.4190360806 -0.0206349220 H -1.4888739339 2.9794227252 0.4800538362 H -2.9482217224 2.8760903486 0.1805834831 O -0.2000026050 0.7842825827 -1.1759085065 H -0.0358191619 0.9735959547 -2.1453605170 H 0.7208786745 0.7577271105 -0.7822368688 O -3.9017259906 0.2631491191 0.2123643448 H -4.3123682880 -0.5204263111 -0.2001655435 H -4.9671476586 0.4255218273 0.7552620554 O -1.9034851184 -1.4312170948 -0.8063239219 H -1.1398862540 -1.8671505585 -1.2668763361 H -2.5080169648 -2.1665035026 -0.5539840466 O -2.6553125742 0.8573955325 -2.2040404016 H -3.3673372136 0.4039796890 -2.7010612564 H -2.5733766499 1.7359432617 -2.6324333667 O -1.2233215757 0.0301331248 1.1590839182 H -0.9635776737 0.5585678863 1.9387397564 H -0.9844202037 -0.8924344704 1.3900668206 N -6.4050925066 0.2254663414 0.8861366889 H -6.9638214013 -0.6541421348 1.0245534095 H -6.7351989252 0.8664512199 1.6447952318 H -6.7530799927 0.6523091681 -0.0064895108 23 # ORCA AIMD Position Step 125, t=125.00 fs, E_Pot=-756.13265190 Hartree Al -2.1678032113 0.5208939368 -0.3626641142 O -2.1255195159 2.4196100211 -0.0142463867 H -1.5068581718 2.9727413466 0.4787976687 H -2.9806319954 2.8656322641 0.1739889498 O -0.2092085261 0.7820613058 -1.1707563898 H -0.0521997683 0.9857597325 -2.1391479457 H 0.7009330051 0.7489765159 -0.7761624470 O -3.8945407388 0.2642319753 0.2101517681 H -4.2791594182 -0.5444367300 -0.1985427887 H -5.0506377067 0.3858591134 0.7376135848 O -1.9051013006 -1.4267632607 -0.8159030417 H -1.1553862886 -1.8794803942 -1.2662904312 H -2.5068778407 -2.1725106598 -0.5449551718 O -2.6567028977 0.8574943092 -2.2034676848 H -3.3608666727 0.3805807741 -2.7015246601 H -2.5880474613 1.7456454911 -2.6347962431 O -1.2265427279 0.0390285852 1.1580254252 H -0.9418344054 0.5678796687 1.9306147286 H -0.9854410394 -0.8978042140 1.3786750633 N -6.3803350184 0.2285916043 0.8799382796 H -6.9328802893 -0.6534311461 1.0096558032 H -6.7225712592 0.8753183423 1.6414755133 H -6.7425759056 0.6587714957 -0.0021227480 23 # ORCA AIMD Position Step 126, t=126.00 fs, E_Pot=-756.14131699 Hartree Al -2.1731576786 0.5211363840 -0.3586620986 O -2.1266503770 2.4199575432 -0.0079425299 H -1.5137024469 2.9706547441 0.4801495231 H -3.0164099109 2.8556584031 0.1660837394 O -0.2183632480 0.7799040319 -1.1660787976 H -0.0693564324 0.9963448306 -2.1262331802 H 0.6775549636 0.7402554677 -0.7698974092 O -3.8873093172 0.2649656802 0.2076812163 H -4.2430591331 -0.5682409199 -0.1981581399 H -5.1515144402 0.3426329498 0.7256508863 O -1.9070488582 -1.4226906417 -0.8252394264 H -1.1690169278 -1.8896121921 -1.2677277494 H -2.5035727877 -2.1753787807 -0.5371736542 O -2.6581570771 0.8578348863 -2.2031152578 H -3.3536371594 0.3564608721 -2.7024135643 H -2.6021320344 1.7544724550 -2.6366342981 O -1.2293334931 0.0475117006 1.1576589493 H -0.9204755624 0.5796939121 1.9256462929 H -0.9876634515 -0.9007662685 1.3660736268 N -6.3556002723 0.2326409437 0.8738158528 H -6.8957911293 -0.6518500818 0.9950750910 H -6.7080241813 0.8798694361 1.6344946306 H -6.7337218137 0.6634573217 0.0055086468 23 # ORCA AIMD Position Step 127, t=127.00 fs, E_Pot=-756.14693549 Hartree Al -2.1782279118 0.5213381370 -0.3550679193 O -2.1290206343 2.4201316289 -0.0018229992 H -1.5085421473 2.9757980211 0.4861672583 H -3.0459216186 2.8428186356 0.1561188890 O -0.2277697908 0.7778048599 -1.1618506954 H -0.0864897801 1.0057137063 -2.1089123039 H 0.6554916038 0.7314712369 -0.7618823875 O -3.8799766160 0.2651538265 0.2048120593 H -4.2032876776 -0.5881129052 -0.1969458314 H -5.2685670540 0.2963654031 0.7208818156 O -1.9095140951 -1.4191588127 -0.8341957090 H -1.1783668412 -1.8980738892 -1.2725684747 H -2.4971064754 -2.1727230542 -0.5312021316 O -2.6597514556 0.8584965457 -2.2031537688 H -3.3435725691 0.3337620426 -2.7024668649 H -2.6161880826 1.7591668068 -2.6368055102 O -1.2315649149 0.0554211080 1.1581355937 H -0.9002719328 0.5921625178 1.9218900733 H -0.9916835564 -0.8977236738 1.3522571413 N -6.3312038763 0.2376737449 0.8678288202 H -6.8533761089 -0.6514806336 0.9814930530 H -6.6902081855 0.8795482346 1.6244155245 H -6.7267434305 0.6672547933 0.0136417799 23 # ORCA AIMD Position Step 128, t=128.00 fs, E_Pot=-756.13417857 Hartree Al -2.1830451732 0.5215268934 -0.3518873900 O -2.1327646153 2.4203342285 0.0042035500 H -1.4955799883 2.9864292832 0.4949809434 H -3.0628751506 2.8257620192 0.1443087645 O -0.2377056268 0.7757221380 -1.1578997594 H -0.1025711066 1.0147952434 -2.0914791521 H 0.6387355565 0.7224965252 -0.7508179426 O -3.8724290164 0.2647110462 0.2014692886 H -4.1604573698 -0.6017975035 -0.1935208597 H -5.3837209213 0.2487489312 0.7224688157 O -1.9124789023 -1.4162312491 -0.8427482753 H -1.1827063320 -1.9046821942 -1.2812189758 H -2.4880324610 -2.1643288012 -0.5269063261 O -2.6615197779 0.8594799677 -2.2036646719 H -3.3295341822 0.3140275694 -2.7010150839 H -2.6305483457 1.7582974362 -2.6350166261 O -1.2331486078 0.0627864540 1.1595676489 H -0.8821606923 0.6032743924 1.9172348189 H -0.9973722844 -0.8878110453 1.3378545320 N -6.3085352842 0.2435226906 0.8620689164 H -6.8070229919 -0.6543382369 0.9694748945 H -6.6682975410 0.8752928820 1.6134721866 H -6.7221001255 0.6711253362 0.0193955982 23 # ORCA AIMD Position Step 129, t=129.00 fs, E_Pot=-756.11049846 Hartree Al -2.1876187292 0.5217390230 -0.3491191415 O -2.1375680435 2.4207959652 0.0103392535 H -1.4817284098 2.9982156904 0.5025141249 H -3.0656307507 2.8052721599 0.1316219254 O -0.2483033988 0.7735850630 -1.1539396066 H -0.1165891759 1.0247656975 -2.0784806900 H 0.6284014576 0.7133089541 -0.7366589558 O -3.8645802855 0.2636790217 0.1976756573 H -4.1162820582 -0.6094265731 -0.1875980905 H -5.4393585254 0.2013375593 0.7227654356 O -1.9157415706 -1.4138712114 -0.8510090400 H -1.1831242514 -1.9084079173 -1.2930620435 H -2.4782437176 -2.1521574256 -0.5233961820 O -2.6634356351 0.8607103597 -2.2046028692 H -3.3116950101 0.2976657448 -2.6983334732 H -2.6453911889 1.7526972549 -2.6319809785 O -1.2340765943 0.0698067544 1.1619731950 H -0.8667417813 0.6116841565 1.9104501032 H -1.0038738260 -0.8730756522 1.3239874664 N -6.2916011632 0.2499288709 0.8569195306 H -6.7587815518 -0.6614567707 0.9594289058 H -6.6419685687 0.8690196636 1.6049970584 H -6.7199098310 0.6755772057 0.0208340419 23 # ORCA AIMD Position Step 130, t=130.00 fs, E_Pot=-756.12932566 Hartree Al -2.1919105160 0.5220250820 -0.3467662651 O -2.1428840934 2.4216055510 0.0167561982 H -1.4732007980 3.0071582366 0.5051026824 H -3.0573215870 2.7840476529 0.1194689076 O -0.2595148173 0.7713241328 -1.1496942218 H -0.1278366382 1.0364395952 -2.0723930207 H 0.6222844767 0.7040970597 -0.7209084901 O -3.8563795649 0.2621898509 0.1935248124 H -4.0727913141 -0.6136535115 -0.1800876342 H -5.3769367132 0.1509850879 0.7121744251 O -1.9190156307 -1.4119494049 -0.8591824186 H -1.1817625177 -1.9078266946 -1.3069207425 H -2.4703211418 -2.1396958850 -0.5192580052 O -2.6654196931 0.8620626640 -2.2058023554 H -3.2913913284 0.2838523441 -2.6956466518 H -2.6608551830 1.7451420354 -2.6292540215 O -1.2344327074 0.0767830129 1.1652654482 H -0.8539462987 0.6171465355 1.9017134932 H -1.0098015716 -0.8577833075 1.3120209187 N -6.2842936745 0.2569646745 0.8527301743 H -6.7117396607 -0.6729155075 0.9517969468 H -6.6116857878 0.8631246905 1.6029302848 H -6.7194069090 0.6804238917 0.0174646195 23 # ORCA AIMD Position Step 131, t=131.00 fs, E_Pot=-756.13990908 Hartree Al -2.1957643491 0.5224458089 -0.3448769825 O -2.1480013584 2.4226184275 0.0234339818 H -1.4737237967 3.0110901792 0.5008462987 H -3.0456059630 2.7666338447 0.1095740436 O -0.2710285633 0.7689417647 -1.1451014501 H -0.1359781408 1.0495566272 -2.0721755309 H 0.6164759272 0.6953457696 -0.7061450468 O -3.8478875619 0.2604110932 0.1891847496 H -4.0320328261 -0.6187810844 -0.1729786012 H -5.2510000833 0.1025620169 0.6980249487 O -1.9220178594 -1.4103166042 -0.8673692815 H -1.1807985102 -1.9018299698 -1.3214624188 H -2.4665295966 -2.1307511169 -0.5132099948 O -2.6673389164 0.8633870615 -2.2070091940 H -3.2708707547 0.2710525680 -2.6948352130 H -2.6769257116 1.7394280420 -2.6287905184 O -1.2343666486 0.0839049320 1.1692313958 H -0.8431118578 0.6204830103 1.8927320199 H -1.0135806520 -0.8469306057 1.3033761144 N -6.2824889922 0.2641063228 0.8486549805 H -6.6698495127 -0.6876654407 0.9471657270 H -6.5795004568 0.8601397028 1.6112099023 H -6.7194420122 0.6850399182 0.0099769323 23 # ORCA AIMD Position Step 132, t=132.00 fs, E_Pot=-756.13086188 Hartree Al -2.1989896389 0.5230682519 -0.3435012613 O -2.1523029310 2.4235073045 0.0302479607 H -1.4836362615 3.0103636904 0.4900855378 H -3.0402770779 2.7579039965 0.1033390858 O -0.2825516563 0.7664932869 -1.1402915460 H -0.1412688033 1.0629439798 -2.0737729718 H 0.6074289924 0.6875278510 -0.6946451959 O -3.8392308688 0.2584074856 0.1848099438 H -3.9949039738 -0.6287304809 -0.1684125837 H -5.1247480879 0.0673446230 0.6884708298 O -1.9246449339 -1.4088592352 -0.8755966220 H -1.1815946259 -1.8902284821 -1.3358608579 H -2.4673443642 -2.1274076517 -0.5049293165 O -2.6690849422 0.8645919454 -2.2079983720 H -3.2520943817 0.2576263127 -2.6976610709 H -2.6936946229 1.7384447483 -2.6320361839 O -1.2340469642 0.0912030276 1.1736301803 H -0.8329844105 0.6233092981 1.8860576696 H -1.0142005270 -0.8433430037 1.2989217263 N -6.2815429079 0.2704389122 0.8439527895 H -6.6351688984 -0.7027323664 0.9457626521 H -6.5473559509 0.8607812471 1.6309222701 H -6.7190480241 0.6887585764 0.0001081713 23 # ORCA AIMD Position Step 133, t=133.00 fs, E_Pot=-756.12005260 Hartree Al -2.2013980577 0.5239603320 -0.3426818436 O -2.1556229719 2.4239059807 0.0370219618 H -1.4999198865 3.0078314157 0.4752059358 H -3.0476028673 2.7608145076 0.1013313682 O -0.2939331868 0.7640555386 -1.1354847582 H -0.1443417962 1.0751495157 -2.0724865108 H 0.5933813500 0.6809147850 -0.6875187811 O -3.8306095187 0.2560303542 0.1804917719 H -3.9611741405 -0.6446801950 -0.1676041113 H -5.0212438673 0.0517465126 0.6854458124 O -1.9270256150 -1.4075543348 -0.8837900513 H -1.1843159351 -1.8738490119 -1.3500588824 H -2.4709432248 -2.1290995096 -0.4955347559 O -2.6706328403 0.8656906831 -2.2086846814 H -3.2357680624 0.2428334342 -2.7049635353 H -2.7113269348 1.7425011688 -2.6391569703 O -1.2335873468 0.0984999467 1.1782881758 H -0.8222687648 0.6272283258 1.8839853361 H -1.0116330026 -0.8458952834 1.2988207531 N -6.2797806594 0.2755682771 0.8386254781 H -6.6078845351 -0.7140563221 0.9473425896 H -6.5159672619 0.8627998903 1.6584629909 H -6.7177352703 0.6910638791 -0.0097997394 23 # ORCA AIMD Position Step 134, t=134.00 fs, E_Pot=-756.11252852 Hartree Al -2.2028231536 0.5251854992 -0.3424527493 O -2.1584890950 2.4235473076 0.0435553493 H -1.5168947460 3.0083653438 0.4600391467 H -3.0655123996 2.7747213735 0.1031898474 O -0.3051759447 0.7616974826 -1.1308918679 H -0.1459277856 1.0850749968 -2.0650635822 H 0.5747980784 0.6755003406 -0.6844538470 O -3.8222345795 0.2529329164 0.1762378359 H -3.9302798836 -0.6642834652 -0.1702916966 H -4.9456949559 0.0578282384 0.6884250240 O -1.9294476236 -1.4064429703 -0.8917827262 H -1.1880243972 -1.8543161325 -1.3646906788 H -2.4740380132 -2.1334380548 -0.4872184069 O -2.6720581926 0.8667794554 -2.2091604675 H -3.2210884714 0.2274098106 -2.7162651348 H -2.7298738177 1.7491552723 -2.6489331046 O -1.2330032569 0.1054942021 1.1831567959 H -0.8103650405 0.6329346415 1.8874148288 H -1.0066543295 -0.8503081199 1.3027509271 N -6.2768325434 0.2795357962 0.8330854799 H -6.5875168024 -0.7182438380 0.9513635284 H -6.4853728235 0.8623360197 1.6870572348 H -6.7155178884 0.6917516559 -0.0175392368 23 # ORCA AIMD Position Step 135, t=135.00 fs, E_Pot=-756.10888373 Hartree Al -2.2031351514 0.5267998059 -0.3428365599 O -2.1618525793 2.4223329707 0.0496848397 H -1.5284502748 3.0170800990 0.4483212413 H -3.0854865632 2.7960726641 0.1080448500 O -0.3164135879 0.7594589708 -1.1266502927 H -0.1466581569 1.0923818604 -2.0507399506 H 0.5541450051 0.6709854268 -0.6838346337 O -3.8142613504 0.2487028078 0.1719976968 H -3.9021903826 -0.6830623420 -0.1749955994 H -4.8985027347 0.0850687450 0.6961551329 O -1.9322261199 -1.4055600894 -0.8993832131 H -1.1912007424 -1.8335751583 -1.3807575211 H -2.4733291524 -2.1378618166 -0.4823051302 O -2.6735045780 0.8679707058 -2.2096421676 H -3.2062876171 0.2132262404 -2.7300383825 H -2.7491581151 1.7546261373 -2.6593760618 O -1.2322159247 0.1119275133 1.1883216019 H -0.7977966254 0.6398227595 1.8953361277 H -1.0003152066 -0.8516229497 1.3102205663 N -6.2726240487 0.2825628712 0.8278384744 H -6.5735933866 -0.7137943416 0.9571875287 H -6.4558116504 0.8561135685 1.7098327842 H -6.7128284740 0.6910545550 -0.0216410496 23 # ORCA AIMD Position Step 136, t=136.00 fs, E_Pot=-756.11021562 Hartree Al -2.2022494162 0.5288460629 -0.3438418941 O -2.1664705338 2.4204121860 0.0553928222 H -1.5317240560 3.0360077978 0.4413846381 H -3.0985243610 2.8205163110 0.1149666059 O -0.3278415038 0.7573404032 -1.1227895209 H -0.1469347010 1.0976473374 -2.0314456734 H 0.5350299097 0.6668476205 -0.6832291407 O -3.8067810269 0.2430238103 0.1677216655 H -3.8778390479 -0.6966475304 -0.1797108821 H -4.8791880486 0.1311316804 0.7068816507 O -1.9355724994 -1.4048934061 -0.9064503113 H -1.1926100376 -1.8132780531 -1.3990636100 H -2.4666543060 -2.1409076426 -0.4823950908 O -2.6751207229 0.8693367947 -2.2103719173 H -3.1895671240 0.2023382767 -2.7443958884 H -2.7687889215 1.7556262035 -2.6685651963 O -1.2310962974 0.1176849929 1.1939468875 H -0.7860138820 0.6463997876 1.9053440977 H -0.9934865001 -0.8464053090 1.3207694777 N -6.2670620866 0.2849113933 0.8233083785 H -6.5658425944 -0.7015907348 0.9642239700 H -6.4280997831 0.8427610719 1.7220474314 H -6.7104058706 0.6896735779 -0.0216387062 23 # ORCA AIMD Position Step 137, t=137.00 fs, E_Pot=-756.11598404 Hartree Al -2.2001342828 0.5313419099 -0.3454595872 O -2.1725231677 2.4182271793 0.0608475301 H -1.5290459519 3.0619174904 0.4371993676 H -3.0990940476 2.8443833074 0.1231308492 O -0.3395935383 0.7553024370 -1.1192151081 H -0.1468731462 1.1022531637 -2.0112876364 H 0.5206037341 0.6625274299 -0.6803097471 O -3.7998520736 0.2358009811 0.1634175297 H -3.8589948388 -0.7025902677 -0.1826375358 H -4.8871788285 0.1920656392 0.7182940328 O -1.9394992411 -1.4043779863 -0.9129469880 H -1.1921631312 -1.7942900093 -1.4195958391 H -2.4535687201 -2.1427797921 -0.4878623689 O -2.6770025686 0.8708878572 -2.2115298291 H -3.1698806285 0.1960356840 -2.7577718509 H -2.7882601962 1.7506401955 -2.6752691069 O -1.2295282096 0.1228008367 1.2001820385 H -0.7767350967 0.6511727242 1.9147805062 H -0.9866295342 -0.8339029247 1.3340322173 N -6.2599924189 0.2868356623 0.8197548778 H -6.5641191909 -0.6847852464 0.9719878389 H -6.4036222311 0.8232107206 1.7221264279 H -6.7091303263 0.6886722088 -0.0179718131 23 # ORCA AIMD Position Step 138, t=138.00 fs, E_Pot=-756.12376891 Hartree Al -2.1968286356 0.5342738298 -0.3476547481 O -2.1796922860 2.4163583111 0.0663044187 H -1.5257290743 3.0880941834 0.4320137870 H -3.0861918188 2.8653579331 0.1318642822 O -0.3516387786 0.7532774754 -1.1157317667 H -0.1463741535 1.1079389691 -1.9950630894 H 0.5117991568 0.6576571804 -0.6738817976 O -3.7935119055 0.2272007547 0.1591652025 H -3.8476719049 -0.7012786261 -0.1827584062 H -4.9214680828 0.2625238104 0.7276819751 O -1.9438073543 -1.4038970388 -0.9189718506 H -1.1911232548 -1.7765825184 -1.4413706883 H -2.4353819893 -2.1453866108 -0.4976977846 O -2.6791629334 0.8725780539 -2.2131832415 H -3.1472217875 0.1942237629 -2.7694170411 H -2.8071723557 1.7404646263 -2.6792862796 O -1.2274582393 0.1274329536 1.2070927489 H -0.7712305021 0.6534428183 1.9217960727 H -0.9797098125 -0.8162587299 1.3497821915 N -6.2512424239 0.2885569739 0.8172061330 H -6.5681324682 -0.6680709303 0.9800941183 H -6.3841375718 0.8006927701 1.7122853571 H -6.7098547758 0.6892842672 -0.0117176375 23 # ORCA AIMD Position Step 139, t=139.00 fs, E_Pot=-756.13128778 Hartree Al -2.1924292910 0.5375963472 -0.3503749679 O -2.1874151121 2.4152642836 0.0719683979 H -1.5263527873 3.1080200251 0.4227102396 H -3.0633375301 2.8829217042 0.1407232583 O -0.3637518379 0.7512137031 -1.1121510960 H -0.1454779035 1.1158712251 -1.9858102168 H 0.5066342328 0.6522095718 -0.6643839664 O -3.7877495752 0.2176396607 0.1550972603 H -3.8455301360 -0.6963171453 -0.1803198408 H -4.9808323552 0.3361680425 0.7326332210 O -1.9481685056 -1.4032948829 -0.9247329744 H -1.1915345707 -1.7595575765 -1.4628040075 H -2.4145788069 -2.1517317011 -0.5098951687 O -2.6815329622 0.8743278892 -2.2152752476 H -3.1225465072 0.1952974013 -2.7795942128 H -2.8254061979 1.7280190217 -2.6814680805 O -1.2249174904 0.1318109022 1.2146367089 H -0.7698410086 0.6537604786 1.9260296502 H -0.9722705657 -0.7978378028 1.3679432978 N -6.2406983375 0.2902171333 0.8154307479 H -6.5769699118 -0.6558537253 0.9880818472 H -6.3715881462 0.7801720261 1.6982755450 H -6.7131303219 0.6925314401 -0.0039182360 23 # ORCA AIMD Position Step 140, t=140.00 fs, E_Pot=-756.13750605 Hartree Al -2.1870842228 0.5412353052 -0.3535533303 O -2.1950628851 2.4151254530 0.0779281737 H -1.5327962701 3.1176425946 0.4078484841 H -3.0378466906 2.8985191169 0.1495647912 O -0.3755753539 0.7491254027 -1.1084258382 H -0.1447393676 1.1258900121 -1.9831285340 H 0.5013994170 0.6464269319 -0.6533766350 O -3.7824871212 0.2076821479 0.1513550474 H -3.8534913378 -0.6935169835 -0.1767338477 H -5.0629881940 0.4063430140 0.7316173668 O -1.9522649127 -1.4024319148 -0.9304546480 H -1.1951793177 -1.7425928150 -1.4824395443 H -2.3936730312 -2.1645477414 -0.5223408585 O -2.6839887159 0.8760570995 -2.2176620519 H -3.0973418043 0.1965872141 -2.7893812644 H -2.8431771877 1.7173900911 -2.6833355187 O -1.2220028653 0.1361359381 1.2226755110 H -0.7718995827 0.6538830924 1.9286743691 H -0.9637557614 -0.7835108308 1.3884877248 N -6.2284632642 0.2918581549 0.8140266274 H -6.5885946659 -0.6504055704 0.9951931961 H -6.3679220392 0.7670971031 1.6878175337 H -6.7190780923 0.6989265856 0.0049179077 23 # ORCA AIMD Position Step 141, t=141.00 fs, E_Pot=-756.14072157 Hartree Al -2.1809809525 0.5450936745 -0.3571118570 O -2.2020919148 2.4158313732 0.0841533498 H -1.5438547546 3.1160881075 0.3877056861 H -3.0188449459 2.9149784215 0.1585185773 O -0.3867370545 0.7471023391 -1.1046836730 H -0.1452485671 1.1365627888 -1.9836422166 H 0.4925727533 0.6406240210 -0.6425660030 O -3.7775946317 0.1978465490 0.1480341878 H -3.8715980568 -0.6982679033 -0.1737316605 H -5.1613173337 0.4672000586 0.7240050972 O -1.9559185215 -1.4012781694 -0.9362684005 H -1.2027460967 -1.7254369738 -1.4995711110 H -2.3739807901 -2.1845090712 -0.5339024017 O -2.6864021841 0.8777268232 -2.2201978902 H -3.0729993687 0.1953420458 -2.8000633369 H -2.8608672473 1.7121547287 -2.6862884120 O -1.2188245470 0.1404591886 1.2310226611 H -0.7760295984 0.6562921652 1.9319944490 H -0.9540479033 -0.7762776694 1.4111725604 N -6.2151489190 0.2934952363 0.8126812725 H -6.5996475233 -0.6510887510 1.0003101254 H -6.3746713916 0.7651441326 1.6869191549 H -6.7274375247 0.7083065059 0.0150107860 23 # ORCA AIMD Position Step 142, t=142.00 fs, E_Pot=-756.13532261 Hartree Al -2.1743263696 0.5490627942 -0.3609676866 O -2.2082840206 2.4170985783 0.0905289030 H -1.5554986848 3.1057403967 0.3639498993 H -3.0132345712 2.9345320478 0.1677533204 O -0.3969652477 0.7452698150 -1.1011448241 H -0.1482102968 1.1460020475 -1.9831094620 H 0.4782361367 0.6350014059 -0.6330090319 O -3.7729513984 0.1883711238 0.1451334124 H -3.8989309483 -0.7120523836 -0.1720399889 H -5.2576269071 0.5160632532 0.7091878606 O -1.9591409524 -1.3999666993 -0.9421604550 H -1.2135242096 -1.7083205854 -1.5145412084 H -2.3551802522 -2.2093049168 -0.5449333635 O -2.6887022059 0.8793714271 -2.2228392187 H -3.0501995223 0.1899613334 -2.8122998197 H -2.8786993185 1.7136054236 -2.6907300498 O -1.2154402611 0.1446333155 1.2395252157 H -0.7808116770 0.6632858055 1.9382905529 H -0.9438539723 -0.7756347183 1.4353085856 N -6.2023736565 0.2951627420 0.8114830108 H -6.6058979483 -0.6551779364 1.0021678271 H -6.3920999950 0.7740991640 1.6959686061 H -6.7378211988 0.7198486585 0.0271148888 23 # ORCA AIMD Position Step 143, t=143.00 fs, E_Pot=-756.12506050 Hartree Al -2.1673133143 0.5530430203 -0.3650451338 O -2.2139559845 2.4186547407 0.0969174091 H -1.5617293087 3.0917198683 0.3390295096 H -3.0216564594 2.9564270999 0.1771727710 O -0.4061668471 0.7437367067 -1.0980151856 H -0.1544392509 1.1527669037 -1.9784465894 H 0.4586341498 0.6295320775 -0.6247242251 O -3.7685099231 0.1791219361 0.1425492495 H -3.9335821768 -0.7310922177 -0.1707501480 H -5.3162528504 0.5572967951 0.6849143883 O -1.9620840841 -1.3987387437 -0.9480127463 H -1.2256323403 -1.6918159649 -1.5286768743 H -2.3360081693 -2.2346096384 -0.5567356787 O -2.6909084579 0.8810878244 -2.2256979060 H -3.0286669685 0.1807666064 -2.8255848044 H -2.8965086225 1.7201262560 -2.6957663151 O -1.2118136792 0.1484106480 1.2481481773 H -0.7855946481 0.6759449646 1.9486451042 H -0.9345233593 -0.7780925180 1.4598610003 N -6.1931001771 0.2967080499 0.8110225856 H -6.6033094279 -0.6595315106 0.9996970169 H -6.4184260690 0.7900312442 1.7096199019 H -6.7500718505 0.7322716989 0.0420360801 23 # ORCA AIMD Position Step 144, t=144.00 fs, E_Pot=-756.12990534 Hartree Al -2.1601001760 0.5569543184 -0.3692819650 O -2.2198161645 2.4203627456 0.1032206267 H -1.5566583173 3.0799683431 0.3151539648 H -3.0386546039 2.9768826775 0.1864041947 O -0.4144308830 0.7425647853 -1.0954228816 H -0.1640488411 1.1563844181 -1.9687731089 H 0.4360362617 0.6239403398 -0.6166992466 O -3.7643001155 0.1697539195 0.1401344802 H -3.9728913395 -0.7487073723 -0.1680315293 H -5.3061959527 0.5994961903 0.6480460717 O -1.9649303550 -1.3978342699 -0.9536887955 H -1.2367557382 -1.6765330336 -1.5437757322 H -2.3153478565 -2.2560484367 -0.5705565676 O -2.6931074054 0.8829832068 -2.2289918938 H -3.0075089611 0.1697458947 -2.8384234566 H -2.9137964506 1.7282449690 -2.6997590625 O -1.2078298051 0.1516044052 1.2569903904 H -0.7909024466 0.6935900039 1.9622390113 H -0.9274546960 -0.7792938767 1.4838119254 N -6.1899331284 0.2978892988 0.8120813839 H -6.5893911333 -0.6622199517 0.9923455004 H -6.4500328402 0.8075811426 1.7205121494 H -6.7644465035 0.7441045169 0.0600897746 23 # ORCA AIMD Position Step 145, t=145.00 fs, E_Pot=-756.13969962 Hartree Al -2.1528472961 0.5607161841 -0.3736052439 O -2.2264630024 2.4222752240 0.1093962820 H -1.5379899974 3.0738558969 0.2932381330 H -3.0564805107 2.9914254028 0.1950394758 O -0.4219318917 0.7417609887 -1.0933981512 H -0.1762866276 1.1575000236 -1.9556911824 H 0.4141025603 0.6178083964 -0.6073156021 O -3.7604043835 0.1600037526 0.1377780614 H -4.0138251962 -0.7588067664 -0.1623055330 H -5.2436467204 0.6393622149 0.6017460335 O -1.9677716682 -1.3974141725 -0.9590890711 H -1.2451143948 -1.6628331699 -1.5612029359 H -2.2930191726 -2.2706919103 -0.5867903329 O -2.6953825034 0.8851156537 -2.2329171678 H -2.9859297452 0.1595798964 -2.8490223841 H -2.9299283410 1.7343696980 -2.7012224344 O -1.2033769147 0.1541715252 1.2661739786 H -0.7980760193 0.7140176244 1.9767109519 H -0.9235871625 -0.7760217767 1.5064064871 N -6.1919674102 0.2993939080 0.8148731429 H -6.5642445725 -0.6635461642 0.9803719398 H -6.4825400777 0.8219263040 1.7228684552 H -6.7812965005 0.7538545062 0.0807295532 23 # ORCA AIMD Position Step 146, t=146.00 fs, E_Pot=-756.14171400 Hartree Al -2.1456927854 0.5642632685 -0.3779448919 O -2.2340156136 2.4246377568 0.1154828571 H -1.5094605840 3.0718148368 0.2725322393 H -3.0688932988 2.9973033570 0.2029183949 O -0.4288652635 0.7412674578 -1.0918377764 H -0.1896555641 1.1577471482 -1.9427898341 H 0.3962999499 0.6107656788 -0.5951614826 O -3.7569178733 0.1498127872 0.1354405859 H -4.0538190661 -0.7583618468 -0.1529892218 H -5.1652665010 0.6657691552 0.5542566871 O -1.9705563524 -1.3975137951 -0.9642361563 H -1.2503941384 -1.6505031640 -1.5811590379 H -2.2698650235 -2.2780337989 -0.6047499810 O -2.6977710705 0.8874806242 -2.2375569715 H -2.9636136587 0.1524462485 -2.8561986146 H -2.9445423494 1.7362758067 -2.6995551693 O -1.1984028614 0.1562374144 1.2757789653 H -0.8085064035 0.7345277332 1.9894199818 H -0.9230712521 -0.7673611012 1.5275038511 N -6.1966224541 0.3024411444 0.8189920749 H -6.5302213841 -0.6656886181 0.9647729948 H -6.5122086645 0.8298238250 1.7143249986 H -6.8006344382 0.7602493193 0.1026840937 23 # ORCA AIMD Position Step 147, t=147.00 fs, E_Pot=-756.13961988 Hartree Al -2.1387352480 0.5675548729 -0.3822478028 O -2.2421403756 2.4277260350 0.1215472490 H -1.4789260098 3.0691726195 0.2516607554 H -3.0730279368 2.9943803318 0.2102317941 O -0.4353463852 0.7409805430 -1.0905201794 H -0.2023527146 1.1591291260 -1.9342184046 H 0.3841562010 0.6027447519 -0.5800095175 O -3.7539247921 0.1393277024 0.1331569024 H -4.0913962580 -0.7481077126 -0.1406499283 H -5.0928856525 0.6726275798 0.5117182254 O -1.9731070609 -1.3980335591 -0.9692968806 H -1.2538260451 -1.6387993025 -1.6025996161 H -2.2474372953 -2.2800913547 -0.6228533513 O -2.7002484145 0.8900251378 -2.2428521814 H -2.9407918846 0.1492483100 -2.8599137584 H -2.9578331407 1.7337878960 -2.6952918638 O -1.1929378156 0.1580549710 1.2858019794 H -0.8230044068 0.7530096209 1.9986572434 H -0.9252549564 -0.7548919615 1.5477347799 N -6.2021829773 0.3077421940 0.8239233304 H -6.4905400094 -0.6712215669 0.9468554953 H -6.5367264810 0.8299923235 1.6962374913 H -6.8222174788 0.7624413760 0.1241397851 23 # ORCA AIMD Position Step 148, t=148.00 fs, E_Pot=-756.13633674 Hartree Al -2.1320592029 0.5705636149 -0.3864672196 O -2.2502645414 2.4316219068 0.1276056220 H -1.4543829866 3.0616873949 0.2297855675 H -3.0698284710 2.9850917851 0.2175021078 O -0.4413242018 0.7408068970 -1.0892113755 H -0.2128639409 1.1630129844 -1.9326619201 H 0.3767177432 0.5941351268 -0.5632461920 O -3.7514665622 0.1288723210 0.1310196552 H -4.1262731335 -0.7322007102 -0.1268695705 H -5.0344603886 0.6595612195 0.4772281779 O -1.9751873097 -1.3987669216 -0.9745184594 H -1.2574101075 -1.6268547285 -1.6237693115 H -2.2275630323 -2.2806340654 -0.6390333462 O -2.7027267238 0.8926668604 -2.2486062250 H -2.9181757084 0.1494141518 -2.8613362337 H -2.9705756381 1.7286821617 -2.6899627364 O -1.1870954258 0.1599242444 1.2961197113 H -0.8415309008 0.7685286095 2.0042258377 H -0.9289439472 -0.7420555743 1.5683437500 N -6.2078175294 0.3153199616 0.8291483707 H -6.4480362489 -0.6809589400 0.9278238315 H -6.5553699379 0.8232271527 1.6734739612 H -6.8457047126 0.7599618265 0.1429839344 23 # ORCA AIMD Position Step 149, t=149.00 fs, E_Pot=-756.13206388 Hartree Al -2.1257451043 0.5732652630 -0.3905607924 O -2.2577580324 2.4361185285 0.1336033927 H -1.4412629808 3.0474903802 0.2069017513 H -3.0637764661 2.9740411500 0.2255598251 O -0.4465993827 0.7407260140 -1.0878001357 H -0.2204797762 1.1692631953 -1.9377012274 H 0.3714067672 0.5856794607 -0.5473778758 O -3.7495235133 0.1188522832 0.1291472426 H -4.1590955014 -0.7169736999 -0.1138459065 H -4.9917962580 0.6295436154 0.4522670073 O -1.9765965299 -1.3994792087 -0.9801308869 H -1.2629172519 -1.6140865269 -1.6430215449 H -2.2117427817 -2.2835816672 -0.6514246810 O -2.7050780631 0.8953225744 -2.2545345059 H -2.8967171731 0.1512148048 -2.8625091889 H -2.9839623047 1.7239268219 -2.6856290044 O -1.1810403067 0.1620906655 1.3065051621 H -0.8632606381 0.7814907586 2.0074831622 H -0.9328618968 -0.7327284590 1.5908037996 N -6.2130813710 0.3246474633 0.8340606562 H -6.4048125426 -0.6929334698 0.9087129034 H -6.5690733672 0.8123727763 1.6539899044 H -6.8706550499 0.7526256221 0.1571980082 23 # ORCA AIMD Position Step 150, t=150.00 fs, E_Pot=-756.12797928 Hartree Al -2.1198747656 0.5756352942 -0.3944891372 O -2.2640951822 2.4407758001 0.1394387013 H -1.4413793031 3.0274378535 0.1836026157 H -3.0613468253 2.9668214018 0.2354103220 O -0.4509222314 0.7408069028 -1.0863542513 H -0.2253277666 1.1762837960 -1.9460122546 H 0.3656034559 0.5781720241 -0.5349334668 O -3.7480517830 0.1095839682 0.1276342277 H -4.1904468256 -0.7084378760 -0.1036728013 H -4.9646951046 0.5875053422 0.4376603100 O -1.9772478896 -1.4000275122 -0.9862574727 H -1.2711725406 -1.6004358776 -1.6594871077 H -2.2005760635 -2.2909132677 -0.6591542849 O -2.7071784048 0.8979483723 -2.2603578012 H -2.8773000933 0.1525583647 -2.8656749516 H -2.9991885235 1.7222695141 -2.6841256106 O -1.1749280384 0.1646329122 1.3166943756 H -0.8869072061 0.7933826282 2.0109163304 H -0.9362391943 -0.7291742857 1.6161959632 N -6.2176725730 0.3348854504 0.8379807077 H -6.3625405736 -0.7029518583 0.8905490088 H -6.5799898774 0.8013824183 1.6469826522 H -6.8963127245 0.7403957382 0.1654644969 23 # ORCA AIMD Position Step 151, t=151.00 fs, E_Pot=-756.12590636 Hartree Al -2.1145346306 0.5776468794 -0.3982143577 O -2.2690947269 2.4450838089 0.1450074428 H -1.4525629735 3.0049463815 0.1607205135 H -3.0675103959 2.9676289104 0.2478583862 O -0.4540935727 0.7411686163 -1.0850618811 H -0.2279579097 1.1819201737 -1.9532123509 H 0.3578423591 0.5721791099 -0.5275491648 O -3.7470729870 0.1011261579 0.1265094805 H -4.2193217715 -0.7094426511 -0.0976001264 H -4.9526818462 0.5394548106 0.4339651096 O -1.9771938961 -1.4004347909 -0.9928699603 H -1.2817849753 -1.5864126726 -1.6733838935 H -2.1935902682 -2.3014760619 -0.6627220011 O -2.7089573853 0.9005681452 -2.2659074215 H -2.8604760732 0.1520924313 -2.8723870749 H -3.0168879074 1.7246771552 -2.6862767648 O -1.1688516487 0.1674189260 1.3264747983 H -0.9112264442 0.8060101412 2.0172201102 H -0.9391595934 -0.7306091325 1.6446561023 N -6.2214107043 0.3452470576 0.8403743138 H -6.3229105302 -0.7066044703 0.8744965499 H -6.5899314556 0.7930245171 1.6587889946 H -6.9214294131 0.7233591928 0.1676614501 23 # ORCA AIMD Position Step 152, t=152.00 fs, E_Pot=-756.12494282 Hartree Al -2.1098209255 0.5792694439 -0.4016961296 O -2.2731438377 2.4486369940 0.1502539503 H -1.4687524468 2.9856223805 0.1389548768 H -3.0819914957 2.9768556650 0.2630063528 O -0.4560252581 0.7419255265 -1.0841349749 H -0.2288743336 1.1844627477 -1.9558370945 H 0.3483184755 0.5678814016 -0.5255303492 O -3.7467195435 0.0932587834 0.1257344573 H -4.2424447143 -0.7187127482 -0.0958484565 H -4.9554748420 0.4917074933 0.4414568589 O -1.9765945154 -1.4008496482 -0.9998074407 H -1.2932899248 -1.5729932535 -1.6859455615 H -2.1895892408 -2.3117310354 -0.6636641990 O -2.7104240147 0.9032600916 -2.2711829681 H -2.8463771304 0.1500377374 -2.8828337631 H -3.0367600738 1.7296719010 -2.6915758490 O -1.1628253112 0.1701969599 1.3357557055 H -0.9355096940 0.8203794799 2.0280558430 H -0.9423794211 -0.7335906462 1.6753031237 N -6.2243231793 0.3552975214 0.8411478303 H -6.2877648271 -0.7011966426 0.8618131412 H -6.5984487201 0.7867190582 1.6886063794 H -6.9443041134 0.7018641503 0.1649295854 23 # ORCA AIMD Position Step 153, t=153.00 fs, E_Pot=-756.12362261 Hartree Al -2.1058379413 0.5804705215 -0.4048915041 O -2.2770835989 2.4512151871 0.1552024841 H -1.4818147448 2.9758769912 0.1185145326 H -3.0992908802 2.9911886493 0.2801259040 O -0.4567593552 0.7431491370 -1.0837328744 H -0.2282506061 1.1832685268 -1.9525409331 H 0.3388085229 0.5650305296 -0.5278388715 O -3.7471695217 0.0856304676 0.1252411258 H -4.2554368470 -0.7324805193 -0.0980515829 H -4.9729104965 0.4500532121 0.4599268514 O -1.9756461325 -1.4014336841 -1.0068558229 H -1.3037168626 -1.5613816321 -1.6989468219 H -2.1872262998 -2.3177707937 -0.6637825559 O -2.7116505049 0.9061081903 -2.2763289072 H -2.8348170325 0.1481342479 -2.8958361108 H -3.0577181449 1.7341507531 -2.6985725603 O -1.1568031320 0.1727663188 1.3445962755 H -0.9597895620 0.8358659179 2.0431487493 H -0.9468095526 -0.7339006444 1.7067180450 N -6.2266223223 0.3649738307 0.8406797766 H -6.2588889664 -0.6867640451 0.8536635499 H -6.6028586922 0.7791860437 1.7287372703 H -6.9631595062 0.6767361084 0.1591788604 23 # ORCA AIMD Position Step 154, t=154.00 fs, E_Pot=-756.12345645 Hartree Al -2.1026905120 0.5812198343 -0.4077584656 O -2.2817027816 2.4528168381 0.1599363038 H -1.4860022587 2.9800341692 0.0991137855 H -3.1123213277 3.0059748422 0.2980418193 O -0.4564414461 0.7448520920 -1.0839150858 H -0.2258427640 1.1789269514 -1.9444184533 H 0.3320712392 0.5630264162 -0.5324926591 O -3.7485302160 0.0779432599 0.1249732689 H -4.2548347840 -0.7469235345 -0.1037882396 H -5.0048059374 0.4191208555 0.4885229173 O -1.9745019073 -1.4022705348 -1.0138455267 H -1.3114473722 -1.5527100419 -1.7139100726 H -2.1854334228 -2.3170427349 -0.6644658288 O -2.7127294493 0.9091618438 -2.2815501358 H -2.8254776452 0.1487311681 -2.9095211649 H -3.0784242376 1.7349510594 -2.7056003925 O -1.1507203950 0.1750848634 1.3531658699 H -0.9845868417 0.8503963836 2.0604564771 H -0.9530826134 -0.7284059409 1.7375600641 N -6.2285638047 0.3744099588 0.8395698319 H -6.2377376733 -0.6662092604 0.8509647288 H -6.6000952596 0.7670097670 1.7689341730 H -6.9765380243 0.6493507762 0.1524155603 23 # ORCA AIMD Position Step 155, t=155.00 fs, E_Pot=-756.12602240 Hartree Al -2.1004857910 0.5814875242 -0.4102526804 O -2.2872072385 2.4536999509 0.1645217150 H -1.4826466907 2.9973204563 0.0805983778 H -3.1160868888 3.0175345009 0.3156546658 O -0.4552528493 0.7469790447 -1.0846046557 H -0.2210079574 1.1731391829 -1.9347868555 H 0.3307358054 0.5611601548 -0.5373620322 O -3.7507606394 0.0700720335 0.1249041938 H -4.2393545028 -0.7596119128 -0.1127932223 H -5.0505314151 0.4021076338 0.5255203535 O -1.9732041992 -1.4033176675 -1.0207292342 H -1.3160509270 -1.5477973201 -1.7311865893 H -2.1836925668 -2.3093438245 -0.6662460616 O -2.7137266062 0.9124180782 -2.2870114164 H -2.8180829797 0.1536391409 -2.9221794858 H -3.0978488059 1.7302415990 -2.7114277092 O -1.1445414507 0.1772717905 1.3616427201 H -1.0104142645 0.8614637215 2.0771835779 H -0.9613563404 -0.7161767637 1.7670043593 N -6.2303201486 0.3837406550 0.8383976000 H -6.2252807964 -0.6446640053 0.8542853146 H -6.5883994128 0.7485839088 1.8006771982 H -6.9837550342 0.6216857096 0.1459967082 23 # ORCA AIMD Position Step 156, t=156.00 fs, E_Pot=-756.13046019 Hartree Al -2.0993252170 0.5812459088 -0.4123295353 O -2.2932009676 2.4542836231 0.1689496596 H -1.4789917067 3.0224635302 0.0634906611 H -3.1091080861 3.0240903063 0.3322748619 O -0.4533203417 0.7494192475 -1.0855958446 H -0.2129444798 1.1681482013 -1.9280665914 H 0.3359819593 0.5589493089 -0.5411263801 O -3.7536398038 0.0621089017 0.1250380227 H -4.2103353864 -0.7702345679 -0.1250274366 H -5.1082358248 0.4008048588 0.5681351305 O -1.9716727905 -1.4044028574 -1.0276009829 H -1.3184791716 -1.5470629347 -1.7496516796 H -2.1820911499 -2.2969530287 -0.6686661327 O -2.7146547714 0.9158285247 -2.2927713293 H -2.8124539543 0.1633285127 -2.9328996808 H -3.1156400708 1.7201669443 -2.7155733553 O -1.1382854265 0.1795438835 1.3701191291 H -1.0374280007 0.8673188818 2.0909685838 H -0.9713242444 -0.6987252738 1.7949419852 N -6.2319986107 0.3929815150 0.8376400115 H -6.2219298188 -0.6279928119 0.8637644061 H -6.5678092520 0.7244506812 1.8188814715 H -6.9850332951 0.5961483480 0.1403476189 23 # ORCA AIMD Position Step 157, t=157.00 fs, E_Pot=-756.13419387 Hartree Al -2.0992882475 0.5804725572 -0.4139524713 O -2.2990199962 2.4549278608 0.1731420205 H -1.4828704364 3.0490092505 0.0487464299 H -3.0935876587 3.0260071749 0.3478598703 O -0.4506450288 0.7520569831 -1.0866459875 H -0.2011733708 1.1657147904 -1.9277288269 H 0.3468022615 0.5563794663 -0.5438357291 O -3.7568005636 0.0543355304 0.1254047062 H -4.1712960106 -0.7807631058 -0.1407517335 H -5.1731822776 0.4156871254 0.6124052076 O -1.9697510808 -1.4052633327 -1.0346564344 H -1.3204920642 -1.5505843485 -1.7672605195 H -2.1811978550 -2.2839604580 -0.6704589494 O -2.7154686947 0.9193211245 -2.2987672241 H -2.8084770974 0.1766568515 -2.9418635711 H -3.1322959349 1.7068327822 -2.7183531325 O -1.1320144421 0.1821374420 1.3785638389 H -1.0654016287 0.8677655336 2.1007071709 H -0.9823775327 -0.6795078123 1.8219764806 N -6.2337802638 0.4019297214 0.8376587413 H -6.2274765285 -0.6203873635 0.8789976168 H -6.5401223582 0.6969936131 1.8224531014 H -6.9814257992 0.5752432597 0.1350320414 23 # ORCA AIMD Position Step 158, t=158.00 fs, E_Pot=-756.13427534 Hartree Al -2.1004180134 0.5791530657 -0.4151010748 O -2.3040153510 2.4557827224 0.1769873291 H -1.4989162840 3.0719537478 0.0371644871 H -3.0748690980 3.0256270563 0.3631507533 O -0.4470949604 0.7548394602 -1.0876203745 H -0.1860665040 1.1661357167 -1.9342765462 H 0.3604733080 0.5538656255 -0.5466402963 O -3.7598382446 0.0471150535 0.1260464406 H -4.1265402906 -0.7945557260 -0.1604747118 H -5.2350541620 0.4460982099 0.6532025738 O -1.9672878531 -1.4056421781 -1.0421008918 H -1.3237231103 -1.5582322585 -1.7820701397 H -2.1817010639 -2.2746096160 -0.6701485083 O -2.7160811672 0.9228291980 -2.3048468175 H -2.8060434819 0.1911741524 -2.9502370776 H -3.1490311213 1.6936231827 -2.7206293075 O -1.1258006309 0.1852194327 1.3868434824 H -1.0939110868 0.8643683713 2.1068539127 H -0.9938777666 -0.6626387309 1.8490459476 N -6.2361568856 0.4101042046 0.8386814812 H -6.2409754023 -0.6222462233 0.8989004969 H -6.5087403030 0.6699791741 1.8145336767 H -6.9744852167 0.5612062093 0.1291888941 23 # ORCA AIMD Position Step 159, t=159.00 fs, E_Pot=-756.13179512 Hartree Al -2.1027129465 0.5772845860 -0.4157745126 O -2.3077219958 2.4567819958 0.1803790353 H -1.5275291718 3.0887987167 0.0289681106 H -3.0598527912 3.0263252273 0.3795267598 O -0.4424700879 0.7578037608 -1.0885660477 H -0.1689640459 1.1681441027 -1.9449588489 H 0.3738583920 0.5519779164 -0.5509450424 O -3.7624574692 0.0407026589 0.1269826110 H -4.0793081200 -0.8139561342 -0.1844383641 H -5.2769062960 0.4906495050 0.6848027037 O -1.9642164704 -1.4054187337 -1.0500423387 H -1.3289416668 -1.5698054178 -1.7931060629 H -2.1838784798 -2.2710850710 -0.6669626598 O -2.7164027834 0.9263224954 -2.3108423489 H -2.8049887216 0.2039859833 -2.9596136381 H -3.1672335732 1.6838854720 -2.7232444412 O -1.1196918581 0.1888008711 1.3947939635 H -1.1225820838 0.8600493159 2.1111697007 H -1.0054424009 -0.6510592992 1.8766391663 N -6.2400509956 0.4167952638 0.8407394237 H -6.2605378458 -0.6300358955 0.9216460873 H -6.4784432937 0.6480170482 1.8024611641 H -6.9659247550 0.5557682566 0.1220915441 23 # ORCA AIMD Position Step 160, t=160.00 fs, E_Pot=-756.13296983 Hartree Al -2.1061233278 0.5748790956 -0.4159910264 O -2.3100233969 2.4577480414 0.1832663960 H -1.5650646577 3.0998716426 0.0235797798 H -3.0541306703 3.0304941352 0.3983713487 O -0.4366034187 0.7610398948 -1.0896544293 H -0.1517242155 1.1697780560 -1.9554736909 H 0.3846124482 0.5511497317 -0.5576292772 O -3.7645451531 0.0350832910 0.1281608664 H -4.0308841378 -0.8377767973 -0.2117527825 H -5.2836382444 0.5475264089 0.7029211645 O -1.9605942968 -1.4046792346 -1.0584241927 H -1.3357859244 -1.5851149720 -1.8007103870 H -2.1872523377 -2.2722895598 -0.6614395081 O -2.7163958373 0.9298230254 -2.3166614998 H -2.8050411202 0.2129439278 -2.9711281540 H -3.1876390626 1.6794410756 -2.7263516497 O -1.1137013440 0.1927122663 1.4023079039 H -1.1512399134 0.8580892514 2.1158832519 H -1.0170339604 -0.6451924142 1.9040715293 N -6.2462607688 0.4212514307 0.8435814279 H -6.2833307945 -0.6382436266 0.9448264978 H -6.4546885126 0.6357175931 1.7962132380 H -6.9574165796 0.5600451480 0.1136188140 23 # ORCA AIMD Position Step 161, t=161.00 fs, E_Pot=-756.13712723 Hartree Al -2.1105494135 0.5719694374 -0.4157844859 O -2.3112817797 2.4585201418 0.1857100518 H -1.6045002538 3.1083616032 0.0195531560 H -3.0590559185 3.0373863708 0.4201019464 O -0.4294577683 0.7646285463 -1.0910693004 H -0.1360846759 1.1694292748 -1.9621239794 H 0.3918521731 0.5514884499 -0.5666127401 O -3.7661020083 0.0299949570 0.1294404267 H -3.9815701652 -0.8611808057 -0.2400354041 H -5.2583504777 0.6128042130 0.7071140250 O -1.9565873963 -1.4036639648 -1.0670314488 H -1.3429466166 -1.6039777494 -1.8063470083 H -2.1907376606 -2.2746807695 -0.6551867246 O -2.7161110068 0.9333844993 -2.3223400316 H -2.8058036387 0.2175980473 -2.9846573738 H -3.2096989361 1.6797984349 -2.7290901250 O -1.1078336147 0.1966871892 1.4093926079 H -1.1798215782 0.8607294092 2.1224003119 H -1.0287829738 -0.6430360028 1.9294327627 N -6.2543623870 0.4230481687 0.8467855142 H -6.3060899697 -0.6418836133 0.9658547539 H -6.4419699695 0.6363947121 1.8036344440 H -6.9505183129 0.5744544600 0.1044210888 23 # ORCA AIMD Position Step 162, t=162.00 fs, E_Pot=-756.13805921 Hartree Al -2.1158470458 0.5686097391 -0.4152030880 O -2.3122392552 2.4590073114 0.1878923882 H -1.6373774920 3.1195044720 0.0148158530 H -3.0713694404 3.0430685478 0.4437795558 O -0.4211635990 0.7686083431 -1.0929280246 H -0.1231695433 1.1664435700 -1.9631637244 H 0.3963406967 0.5526957893 -0.5767922352 O -3.7671398694 0.0251049013 0.1306455820 H -3.9321219783 -0.8782958222 -0.2662109266 H -5.2204766950 0.6787965204 0.7000877897 O -1.9523984836 -1.4026454673 -1.0755909129 H -1.3487839672 -1.6261547349 -1.8119458684 H -2.1931408344 -2.2742622114 -0.6500316693 O -2.7156763171 0.9370567433 -2.3280293265 H -2.8067913496 0.2193161167 -2.9987252451 H -3.2317226470 1.6826097910 -2.7299104447 O -1.1021114015 0.2005113921 1.4161856732 H -1.2081586943 0.8681401812 2.1303362985 H -1.0407526031 -0.6414618252 1.9503693913 N -6.2629491185 0.4224123173 0.8501752640 H -6.3259971539 -0.6381500415 0.9825348589 H -6.4420810849 0.6508402546 1.8247265963 H -6.9462597552 0.5985745737 0.0959438357 23 # ORCA AIMD Position Step 163, t=163.00 fs, E_Pot=-756.13561786 Hartree Al -2.1218601028 0.5648636523 -0.4143001861 O -2.3136096049 2.4592402508 0.1900300092 H -1.6578441754 3.1375059709 0.0076010802 H -3.0857613554 3.0427205834 0.4676978085 O -0.4119877820 0.7729670536 -1.0952352732 H -0.1131906322 1.1613310472 -1.9593842810 H 0.4001391632 0.5541436659 -0.5863428237 O -3.7676220408 0.0201747580 0.1316312187 H -3.8842448233 -0.8849865545 -0.2877277833 H -5.1887570738 0.7365855989 0.6852996689 O -1.9481699128 -1.4018207253 -1.0839131817 H -1.3521629474 -1.6512023003 -1.8189271338 H -2.1936975629 -2.2684694061 -0.6471113548 O -2.7152390487 0.9408615228 -2.3339213370 H -2.8075440151 0.2204175050 -3.0112480777 H -3.2517156235 1.6850764690 -2.7273292211 O -1.0965834458 0.2041317645 1.4229061972 H -1.2358003972 0.8784959169 2.1376066334 H -1.0528339453 -0.6378574056 1.9651371859 N -6.2708709742 0.4201242169 0.8540163941 H -6.3412931138 -0.6271533534 0.9935364254 H -6.4540258030 0.6771873833 1.8511590226 H -6.9446795450 0.6311363339 0.0903373861 23 # ORCA AIMD Position Step 164, t=164.00 fs, E_Pot=-756.13309204 Hartree Al -2.1284334890 0.5607985879 -0.4131295701 O -2.3156927215 2.4594541935 0.1922485847 H -1.6660255379 3.1619438640 -0.0024327848 H -3.0975833725 3.0328779587 0.4902346109 O -0.4022657003 0.7776404133 -1.0978636004 H -0.1054669198 1.1555885998 -1.9538567114 H 0.4056994889 0.5551062962 -0.5933332351 O -3.7674748810 0.0151424402 0.1323303120 H -3.8402481831 -0.8803277027 -0.3034315718 H -5.1743477515 0.7790210537 0.6659114281 O -1.9439273034 -1.4012754378 -1.0919711177 H -1.3530564192 -1.6782520317 -1.8274292785 H -2.1923344433 -2.2569255516 -0.6464384083 O -2.7149059182 0.9447866652 -2.3401513960 H -2.8077305092 0.2230147123 -3.0205045999 H -3.2682239555 1.6852146588 -2.7205283555 O -1.0913235516 0.2076488392 1.4297446278 H -1.2620040923 0.8891238573 2.1415769188 H -1.0647629022 -0.6311355243 1.9732050370 N -6.2776335688 0.4172380827 0.8586952266 H -6.3513336017 -0.6118655648 0.9985205213 H -6.4753391210 0.7119666135 1.8721053214 H -6.9448360758 0.6700704211 0.0901263617 23 # ORCA AIMD Position Step 165, t=165.00 fs, E_Pot=-756.13270490 Hartree Al -2.1354136447 0.5564865000 -0.4117432495 O -2.3183294234 2.4600322833 0.1945310755 H -1.6672231231 3.1876356367 -0.0140239796 H -3.1042917926 3.0124124930 0.5104256634 O -0.3923097898 0.7825180692 -1.1005666088 H -0.0987271206 1.1512007231 -1.9509082056 H 0.4146329369 0.5551131563 -0.5965268045 O -3.7666233559 0.0101352384 0.1327723561 H -3.8024952032 -0.8669202823 -0.3139039627 H -5.1823171906 0.8016540742 0.6447647767 O -1.9395849938 -1.4009878603 -1.0998949001 H -1.3524749560 -1.7059259189 -1.8363137060 H -2.1897085848 -2.2414462216 -0.6468405316 O -2.7147058747 0.9487920197 -2.3467314533 H -2.8072126429 0.2281835473 -3.0258252853 H -3.2808479988 1.6825236980 -2.7096117239 O -1.0864168975 0.2112530285 1.4367653073 H -1.2859301827 0.8977583010 2.1403103563 H -1.0762018724 -0.6220478103 1.9753981301 N -6.2831822736 0.4148976606 0.8644078201 H -6.3564098863 -0.5975354863 0.9980161415 H -6.5031097310 0.7512063256 1.8792958977 H -6.9453014501 0.7126066671 0.0975932624 23 # ORCA AIMD Position Step 166, t=166.00 fs, E_Pot=-756.13555777 Hartree Al -2.1426417331 0.5520054998 -0.4101937202 O -2.3211106021 2.4612790302 0.1967514497 H -1.6680386846 3.2081184974 -0.0252097439 H -3.1059561388 2.9826198814 0.5282732392 O -0.3823245834 0.7874743254 -1.1030593450 H -0.0917268416 1.1497827620 -1.9542011070 H 0.4268142853 0.5542452905 -0.5959872266 O -3.7650291045 0.0054400554 0.1330818762 H -3.7729219056 -0.8504222962 -0.3213897575 H -5.2138786227 0.8026795570 0.6245232699 O -1.9350024204 -1.4008582533 -1.1078967974 H -1.3518618941 -1.7325288775 -1.8438604947 H -2.1870060844 -2.2253405509 -0.6462946967 O -2.7145791460 0.9528197290 -2.3535289704 H -2.8060638323 0.2356313425 -3.0278560886 H -3.2904019200 1.6780851660 -2.6955667686 O -1.0819383355 0.2151512964 1.4438629276 H -1.3069304125 0.9033609158 2.1333553180 H -1.0868388113 -0.6129290133 1.9736914709 N -6.2876611211 0.4141510521 0.8711000376 H -6.3575059042 -0.5899915445 0.9930734722 H -6.5343921153 0.7911142475 1.8687449803 H -6.9448859899 0.7555473697 0.1139734326 23 # ORCA AIMD Position Step 167, t=167.00 fs, E_Pot=-756.14105414 Hartree Al -2.1499504430 0.5474397710 -0.4085356512 O -2.3235638978 2.4632442634 0.1987243138 H -1.6734048872 3.2188133432 -0.0342729335 H -3.1052661131 2.9468598086 0.5448890049 O -0.3723710660 0.7924202093 -1.1051535938 H -0.0839642595 1.1516805285 -1.9645766278 H 0.4404404825 0.5531629966 -0.5930713574 O -3.7627157153 0.0014051003 0.1334393624 H -3.7527148995 -0.8378593901 -0.3290771351 H -5.2668029764 0.7830028284 0.6075376057 O -1.9300629768 -1.4007709640 -1.1161608319 H -1.3523432374 -1.7564629970 -1.8486876102 H -2.1854792011 -2.2120218022 -0.6426941677 O -2.7143937579 0.9568097749 -2.3602931746 H -2.8045487871 0.2438547450 -3.0284017622 H -3.2986836764 1.6741314271 -2.6799759623 O -1.0779315373 0.2194874344 1.4507854361 H -1.3247999129 0.9064167903 2.1219777157 H -1.0964688398 -0.6067714003 1.9705920084 N -6.2913341579 0.4156519826 0.8785422402 H -6.3560146301 -0.5925933288 0.9847644711 H -6.5664112092 0.8285798611 1.8408846182 H -6.9432451553 0.7957214837 0.1387988050 23 # ORCA AIMD Position Step 168, t=168.00 fs, E_Pot=-756.14503538 Hartree Al -2.1571734367 0.5428701239 -0.4068260025 O -2.3252803796 2.4657039926 0.2002552676 H -1.6854892435 3.2183841722 -0.0402654708 H -3.1066845311 2.9095806779 0.5622832567 O -0.3624038101 0.7973391459 -1.1068444603 H -0.0759183089 1.1557542226 -1.9793866996 H 0.4530341571 0.5528197273 -0.5897713536 O -3.7597683279 -0.0017497229 0.1339872752 H -3.7422759764 -0.8343973957 -0.3394759135 H -5.3338231338 0.7467517898 0.5951069149 O -1.9247399558 -1.4006809964 -1.1247420496 H -1.3542275881 -1.7766735759 -1.8503981359 H -2.1858064520 -2.2032250340 -0.6349319136 O -2.7139949061 0.9607251714 -2.3667338744 H -2.8030568117 0.2508170590 -3.0298100973 H -3.3077645903 1.6730397079 -2.6644880774 O -1.0743949686 0.2242625483 1.4572197109 H -1.3399136074 0.9087472612 2.1088855259 H -1.1050186472 -0.6057065289 1.9681725085 N -6.2946725679 0.4193545556 0.8864302156 H -6.3535444004 -0.6037768264 0.9739126021 H -6.5968609095 0.8617857814 1.8004414199 H -6.9412272693 0.8305474884 0.1695919417 23 # ORCA AIMD Position Step 169, t=169.00 fs, E_Pot=-756.14135793 Hartree Al -2.1641607222 0.5383630167 -0.4051215361 O -2.3260721784 2.4682543751 0.2012190795 H -1.7035534661 3.2090110944 -0.0432501906 H -3.1141740150 2.8745997147 0.5824503865 O -0.3523540926 0.8022761949 -1.1082725941 H -0.0685811985 1.1600930075 -1.9940451337 H 0.4626653409 0.5540642362 -0.5878507254 O -3.7563100292 -0.0041024327 0.1347326073 H -3.7415099164 -0.8403990202 -0.3527399427 H -5.3995178515 0.7018431106 0.5858661830 O -1.9191187067 -1.4006598670 -1.1335261940 H -1.3568860850 -1.7929281623 -1.8497539876 H -2.1876811223 -2.1980545279 -0.6236107316 O -2.7132761606 0.9645738758 -2.3726286106 H -2.8019886499 0.2550141840 -3.0340061893 H -3.3189558061 1.6760435965 -2.6502382260 O -1.0712896545 0.2293064563 1.4629038149 H -1.3530995625 0.9127627580 2.0973956425 H -1.1124802363 -0.6096583327 1.9672518034 N -6.2985728405 0.4244386073 0.8945049123 H -6.3519274796 -0.6177353192 0.9613128031 H -6.6243006574 0.8908098084 1.7559812705 H -6.9408202889 0.8584463394 0.2021005970 23 # ORCA AIMD Position Step 170, t=170.00 fs, E_Pot=-756.13187352 Hartree Al -2.1707868628 0.5339626421 -0.4034772656 O -2.3261510366 2.4704202238 0.2016603473 H -1.7241056309 3.1962696700 -0.0444136072 H -3.1282625824 2.8435055305 0.6059392097 O -0.3422024048 0.8073038946 -1.1096203161 H -0.0627865679 1.1629785029 -2.0043088821 H 0.4687145321 0.5573609138 -0.5882533515 O -3.7524789946 -0.0060103231 0.1355426654 H -3.7500921284 -0.8515355608 -0.3665362515 H -5.4398803958 0.6587772412 0.5743440687 O -1.9133664669 -1.4008526630 -1.1422719927 H -1.3589432953 -1.8058259104 -1.8484441514 H -2.1899553098 -2.1936630638 -0.6107926589 O -2.7122327973 0.9684074564 -2.3779019709 H -2.8016422078 0.2564086466 -3.0416227922 H -3.3320564109 1.6824310534 -2.6375680603 O -1.0685724970 0.2343554155 1.4677140095 H -1.3651716552 0.9202224407 2.0901775686 H -1.1188255715 -0.6161962448 1.9673267615 N -6.3044335625 0.4296189112 0.9026879995 H -6.3532624070 -0.6277456932 0.9481010860 H -6.6483563746 0.9176739001 1.7183863122 H -6.9446075461 0.8788692250 0.2311095552 23 # ORCA AIMD Position Step 171, t=171.00 fs, E_Pot=-756.12836069 Hartree Al -2.1769464752 0.5296933436 -0.4019464699 O -2.3261237434 2.4717166969 0.2018180997 H -1.7418394720 3.1880633677 -0.0458192886 H -3.1451633229 2.8156879102 0.6311980262 O -0.3320172420 0.8124915745 -1.1110236198 H -0.0587789978 1.1635181564 -2.0078815617 H 0.4720910713 0.5626838658 -0.5908800620 O -3.7484220205 -0.0079203210 0.1362383959 H -3.7675161285 -0.8617797528 -0.3775817019 H -5.4358606152 0.6249356769 0.5546320476 O -1.9076669911 -1.4013888472 -1.1507114953 H -1.3587569843 -1.8164781463 -1.8484701615 H -2.1912046229 -2.1869374681 -0.5990031701 O -2.7109554552 0.9722910391 -2.3826227271 H -2.8021532269 0.2565777131 -3.0518104925 H -3.3454905449 1.6898865316 -2.6262299875 O -1.0662380595 0.2392023561 1.4716830297 H -1.3763348694 0.9311038323 2.0881763275 H -1.1239782755 -0.6217567150 1.9672775220 N -6.3133183823 0.4338832596 0.9109562272 H -6.3597733938 -0.6291371515 0.9358348614 H -6.6692129480 0.9450808832 1.6975883704 H -6.9547104510 0.8918540556 0.2517895093 23 # ORCA AIMD Position Step 172, t=172.00 fs, E_Pot=-756.13090407 Hartree Al -2.1825133927 0.5255875257 -0.4005903506 O -2.3266768646 2.4717519839 0.2019980895 H -1.7522605329 3.1913868772 -0.0493315959 H -3.1589635328 2.7899580251 0.6553623638 O -0.3220000668 0.8178612000 -1.1125141040 H -0.0561137936 1.1618518105 -2.0050217151 H 0.4749119735 0.5695617207 -0.5947211456 O -3.7443168298 -0.0101809852 0.1366887793 H -3.7930067982 -0.8663363253 -0.3832399127 H -5.3941559297 0.5997881242 0.5292725411 O -1.9021759718 -1.4023211073 -1.1586202413 H -1.3550961315 -1.8258823983 -1.8512753141 H -2.1902851264 -2.1759612865 -0.5902859831 O -2.7095797895 0.9762539748 -2.3869111724 H -2.8035058012 0.2579742131 -3.0627816197 H -3.3571254774 1.6956398320 -2.6158786985 O -1.0643462373 0.2437829544 1.4749321793 H -1.3858848251 0.9433922203 2.0904584093 H -1.1278267067 -0.6232318851 1.9662168307 N -6.3246170465 0.4371356550 0.9188728707 H -6.3734400282 -0.6204668525 0.9263563161 H -6.6862752823 0.9738303725 1.6985170934 H -6.9715613993 0.8973155831 0.2611622410 23 # ORCA AIMD Position Step 173, t=173.00 fs, E_Pot=-756.13230683 Hartree Al -2.1873340589 0.5216961375 -0.3994771062 O -2.3281569524 2.4704419747 0.2023769266 H -1.7551920290 3.2077291373 -0.0550380166 H -3.1646976754 2.7658280744 0.6757396986 O -0.3124570126 0.8233645214 -1.1139889616 H -0.0537251228 1.1591024070 -1.9985473342 H 0.4797630114 0.5772712770 -0.5982917588 O -3.7403804039 -0.0129537866 0.1368607037 H -3.8255020263 -0.8630977251 -0.3823806680 H -5.3383341944 0.5793838414 0.5073533392 O -1.8969749678 -1.4036078251 -1.1658892569 H -1.3477327921 -1.8343925653 -1.8570211168 H -2.1867147023 -2.1607639788 -0.5855418323 O -2.7082244533 0.9802727384 -2.3908550291 H -2.8055787620 0.2628254817 -3.0727053230 H -3.3652606176 1.6976701901 -2.6064018027 O -1.0629997516 0.2481745209 1.4775867824 H -1.3925214682 0.9540289942 2.0949876704 H -1.1302843594 -0.6190981320 1.9639973881 N -6.3367753927 0.4400128989 0.9258156159 H -6.3955129216 -0.6035065853 0.9214705690 H -6.6973967583 1.0010731121 1.7188383661 H -6.9933203063 0.8947701616 0.2592131567 23 # ORCA AIMD Position Step 174, t=174.00 fs, E_Pot=-756.13119989 Hartree Al -2.1912677948 0.5180643221 -0.3986714260 O -2.3304187923 2.4680682808 0.2029078690 H -1.7553455571 3.2318728015 -0.0608752883 H -3.1603367638 2.7437271115 0.6910518920 O -0.3036572052 0.8289106616 -1.1152264723 H -0.0502008224 1.1569921598 -1.9929534346 H 0.4885626315 0.5852333257 -0.6004049517 O -3.7368290453 -0.0162048356 0.1368354999 H -3.8639770277 -0.8530177955 -0.3756580516 H -5.2875975394 0.5609235476 0.4959705640 O -1.8920251136 -1.4051255995 -1.1725942287 H -1.3375674532 -1.8415765944 -1.8644512459 H -2.1808069568 -2.1433361543 -0.5842129317 O -2.7069382351 0.9842995632 -2.3944790878 H -2.8082105090 0.2722449314 -3.0805358317 H -3.3693745038 1.6954904305 -2.5979700554 O -1.0622882968 0.2525578337 1.4797158360 H -1.3950414378 0.9604155105 2.0997927105 H -1.1313532129 -0.6099021542 1.9613500660 N -6.3487567848 0.4434290887 0.9315043417 H -6.4263936861 -0.5827522691 0.9226236724 H -6.6998800227 1.0216164597 1.7509846215 H -7.0165918198 0.8837249331 0.2487640231 23 # ORCA AIMD Position Step 175, t=175.00 fs, E_Pot=-756.12975231 Hartree Al -2.1942006164 0.5147213383 -0.3982305603 O -2.3330138945 2.4650428388 0.2033827816 H -1.7588856401 3.2558192069 -0.0640648527 H -3.1472349356 2.7248036905 0.7018908589 O -0.2957316894 0.8343999288 -1.1159677832 H -0.0443275046 1.1570795247 -1.9924346839 H 0.5016060616 0.5933419172 -0.6008421489 O -3.7338394087 -0.0197416304 0.1367894285 H -3.9077373072 -0.8395501308 -0.3652304786 H -5.2521272905 0.5430613435 0.4982035023 O -1.8871967027 -1.4066891438 -1.1789521110 H -1.3261417847 -1.8465337880 -1.8715251326 H -2.1735271910 -2.1270624445 -0.5844963423 O -2.7056834236 0.9882816107 -2.3977303903 H -2.8112461492 0.2858801584 -3.0863767627 H -3.3703095774 1.6902769195 -2.5909747950 O -1.0622572140 0.2571403775 1.4812945005 H -1.3928281660 0.9614320688 2.1038122424 H -1.1311091021 -0.5979649581 1.9596689330 N -6.3601785569 0.4482193737 0.9359649769 H -6.4658197904 -0.5640578067 0.9308427810 H -6.6919960858 1.0306945416 1.7862656198 H -7.0377746629 0.8643904750 0.2340384018 23 # ORCA AIMD Position Step 176, t=176.00 fs, E_Pot=-756.13075843 Hartree Al -2.1960483197 0.5116803040 -0.3982032062 O -2.3354200211 2.4616721220 0.2035290360 H -1.7702192202 3.2728971940 -0.0625897727 H -3.1296285385 2.7106138055 0.7106205957 O -0.2886409351 0.8397676639 -1.1160556045 H -0.0357216374 1.1599016001 -1.9985218890 H 0.5174194751 0.6020018423 -0.6004695607 O -3.7315271774 -0.0232989679 0.1369397791 H -3.9564295883 -0.8271946664 -0.3539544031 H -5.2364712401 0.5253421856 0.5145539796 O -1.8823455740 -1.4080921762 -1.1852051245 H -1.3149192597 -1.8484335055 -1.8763370117 H -2.1660630262 -2.1155753356 -0.5841493269 O -2.7043525960 0.9921726050 -2.4004870486 H -2.8145527874 0.3020345965 -3.0914119730 H -3.3699829083 1.6844803038 -2.5858911277 O -1.0628976399 0.2620688603 1.4822095905 H -1.3860639808 0.9578216206 2.1072502829 H -1.1296358568 -0.5864831044 1.9605178337 N -6.3709340449 0.4548301333 0.9393319819 H -6.5129541360 -0.5520756453 0.9467980782 H -6.6736575007 1.0257791876 1.8175887814 H -7.0541368587 0.8382250186 0.2190823863 23 # ORCA AIMD Position Step 177, t=177.00 fs, E_Pot=-756.13539567 Hartree Al -2.1967609751 0.5089403308 -0.3986266068 O -2.3372072631 2.4580795164 0.2030972461 H -1.7907553847 3.2796359231 -0.0558345854 H -3.1131452375 2.7026155654 0.7205961586 O -0.2822217130 0.8450100546 -1.1155308816 H -0.0251079516 1.1646637026 -2.0090854496 H 0.5335276667 0.6118396528 -0.6006952102 O -3.7299632152 -0.0266791228 0.1374558031 H -4.0094983545 -0.8191561359 -0.3440307068 H -5.2425090090 0.5079274801 0.5441318699 O -1.8773989111 -1.4091805930 -1.1914796041 H -1.3047086464 -1.8469666710 -1.8778490767 H -2.1591797070 -2.1111560400 -0.5818216386 O -2.7028229207 0.9959448511 -2.4025986855 H -2.8179847415 0.3182761432 -3.0973753801 H -3.3705595648 1.6808813360 -2.5830616476 O -1.0641577755 0.2673407244 1.4823114449 H -1.3756537057 0.9519631407 2.1114537135 H -1.1269204007 -0.5780572954 1.9648519825 N -6.3809537130 0.4630842218 0.9417527339 H -6.5660796655 -0.5474414298 0.9707378468 H -6.6463708203 1.0071412295 1.8405142605 H -7.0643437922 0.8080482599 0.2067481913 23 # ORCA AIMD Position Step 178, t=178.00 fs, E_Pot=-756.14184958 Hartree Al -2.1963361963 0.5064827808 -0.3995209037 O -2.3382024306 2.4542264037 0.2019679507 H -1.8188381344 3.2763229808 -0.0447090667 H -3.1022480502 2.7013664683 0.7346213080 O -0.2762753142 0.8501710062 -1.1145981058 H -0.0139951821 1.1697206571 -2.0195442668 H 0.5474522140 0.6233874093 -0.6028003643 O -3.7292033226 -0.0298821658 0.1383682800 H -4.0653819699 -0.8151509274 -0.3356991682 H -5.2703837803 0.4913593852 0.5850258952 O -1.8724027305 -1.4099139997 -1.1977039682 H -1.2953552978 -1.8425445565 -1.8762221175 H -2.1527703023 -2.1135988421 -0.5780457676 O -2.7010233687 0.9996051639 -2.4039581701 H -2.8213377260 0.3323446915 -3.1057611406 H -3.3734427568 1.6814332770 -2.5824549029 O -1.0659593613 0.2727753327 1.4814908516 H -1.3629157060 0.9471253548 2.1183870788 H -1.1228167557 -0.5735115722 1.9724155873 N -6.3901673462 0.4721931084 0.9433753617 H -6.6223456207 -0.5464199338 1.0022156588 H -6.6129310135 0.9778562588 1.8537853647 H -7.0685951270 0.7777071884 0.1982121145 23 # ORCA AIMD Position Step 179, t=179.00 fs, E_Pot=-756.14613687 Hartree Al -2.1948211504 0.5042715360 -0.4008881287 O -2.3386391937 2.4499383247 0.2002665062 H -1.8500537908 3.2671919308 -0.0315405451 H -3.0975815637 2.7057791620 0.7530232647 O -0.2706517986 0.8553128792 -1.1135089971 H -0.0039725397 1.1735332581 -2.0254659986 H 0.5577595539 0.6367904786 -0.6072478814 O -3.7293245503 -0.0330932762 0.1395841107 H -4.1210948917 -0.8117227754 -0.3274190836 H -5.3180669621 0.4762729879 0.6342298065 O -1.8675014394 -1.4103567512 -1.2036338070 H -1.2857673809 -1.8362271726 -1.8727435272 H -2.1459621929 -2.1204372487 -0.5751216671 O -2.6989961930 1.0031971299 -2.4045718139 H -2.8242566774 0.3432432726 -3.1168354264 H -3.3783169813 1.6862438092 -2.5835381725 O -1.0682407137 0.2780918329 1.4797588685 H -1.3489049596 0.9459828974 2.1294586579 H -1.1170872514 -0.5714643887 1.9815943117 N -6.3985877257 0.4810264598 0.9443618616 H -6.6780755751 -0.5432692898 1.0398582465 H -6.5770096663 0.9433830647 1.8596593117 H -7.0684311030 0.7514173514 0.1929833487 23 # ORCA AIMD Position Step 180, t=180.00 fs, E_Pot=-756.14489760 Hartree Al -2.1923042444 0.5022548500 -0.4027141346 O -2.3390919633 2.4449444353 0.1983469960 H -1.8782990520 3.2595682109 -0.0195608294 H -3.0960196931 2.7132180003 0.7733991048 O -0.2653005716 0.8604880669 -1.1124550947 H 0.0038383412 1.1753113986 -2.0244384743 H 0.5644492834 0.6517641350 -0.6134902097 O -3.7303924244 -0.0365399661 0.1409684443 H -4.1729697212 -0.8045705341 -0.3171981546 H -5.3793350389 0.4629782946 0.6872544139 O -1.8628634115 -1.4106102489 -1.2089787938 H -1.2743702165 -1.8293067281 -1.8692251900 H -2.1377361469 -2.1284390675 -0.5758146189 O -2.6968869143 1.0067788830 -2.4045743511 H -2.8262245054 0.3515651665 -3.1293207454 H -3.3832954477 1.6937089327 -2.5853990980 O -1.0709841073 0.2830659962 1.4772779565 H -1.3338739820 0.9492883147 2.1443605569 H -1.1095381940 -0.5693646394 1.9900818071 N -6.4064910583 0.4884863318 0.9449200501 H -6.7296655395 -0.5333165898 1.0815108680 H -6.5425349750 0.9105440169 1.8634039523 H -7.0661746440 0.7330322476 0.1893854965 23 # ORCA AIMD Position Step 181, t=181.00 fs, E_Pot=-756.13825784 Hartree Al -2.1888975885 0.5003734617 -0.4049732259 O -2.3401714871 2.4390148142 0.1966170035 H -1.8981309238 3.2605992114 -0.0117518644 H -3.0931971922 2.7204614431 0.7922239053 O -0.2602784707 0.8657224465 -1.1115115517 H 0.0090325141 1.1752347211 -2.0168046416 H 0.5688467667 0.6676912370 -0.6200982754 O -3.7324115638 -0.0403533495 0.1424268607 H -4.2179281092 -0.7908322975 -0.3038638127 H -5.4404593573 0.4508943425 0.7377350973 O -1.8585964744 -1.4107534331 -1.2135408824 H -1.2598524457 -1.8227197773 -1.8671251294 H -2.1275097849 -2.1351154880 -0.5820260947 O -2.6948747458 1.0103953499 -2.4041712169 H -2.8266522922 0.3589100506 -3.1409689123 H -3.3859353250 1.7015623770 -2.5870437687 O -1.0742128127 0.2876332469 1.4743195768 H -1.3172821754 0.9556891171 2.1608222536 H -1.1001209012 -0.5649103571 1.9957531637 N -6.4146989791 0.4938052852 0.9453967450 H -6.7744041595 -0.5144291885 1.1246521818 H -6.5129936362 0.8859099411 1.8711762750 H -7.0641072809 0.7254780533 0.1854214189 23 # ORCA AIMD Position Step 182, t=182.00 fs, E_Pot=-756.13197473 Hartree Al -2.1847160098 0.4985680563 -0.4076352725 O -2.3421948058 2.4322102171 0.1953322670 H -1.9076361775 3.2721584225 -0.0094359446 H -3.0859334321 2.7247376174 0.8066881362 O -0.2557176458 0.8710079454 -1.1106143741 H 0.0119502098 1.1743797546 -2.0055502552 H 0.5730074610 0.6838406923 -0.6251958346 O -3.7352943726 -0.0445067833 0.1439468562 H -4.2545167713 -0.7701904124 -0.2876433809 H -5.4796192070 0.4380925046 0.7783036191 O -1.8546871984 -1.4108180968 -1.2173028295 H -1.2418758961 -1.8165510140 -1.8667867420 H -2.1154088366 -2.1395748482 -0.5940922039 O -2.6930939599 1.0140670197 -2.4035520915 H -2.8250275807 0.3669128465 -3.1495786964 H -3.3843517911 1.7080317625 -2.5876829812 O -1.0779638769 0.2918863686 1.4711638016 H -1.2983035210 0.9627706692 2.1755254226 H -1.0889271833 -0.5570522649 1.9972951729 N -6.4246731136 0.4967304198 0.9463716703 H -6.8109562403 -0.4870878153 1.1668689281 H -6.4908607190 0.8740512080 1.8863998529 H -7.0636428746 0.7304654814 0.1797482758 23 # ORCA AIMD Position Step 183, t=183.00 fs, E_Pot=-756.13330611 Hartree Al -2.1798665864 0.4967872781 -0.4106681110 O -2.3450803342 2.4249702054 0.1945153190 H -1.9090266295 3.2889630589 -0.0119468094 H -3.0732828921 2.7243191088 0.8156606271 O -0.2517675286 0.8762960701 -1.1095754628 H 0.0134884671 1.1743906608 -1.9954221587 H 0.5787481322 0.6996168652 -0.6271047345 O -3.7388436957 -0.0488066778 0.1456055610 H -4.2833675371 -0.7450770057 -0.2702830681 H -5.4791323523 0.4220224455 0.8040810392 O -1.8509987025 -1.4107782484 -1.2204292925 H -1.2213099877 -1.8099760448 -1.8673025259 H -2.1022803057 -2.1427153217 -0.6106995881 O -2.6915878455 1.0177857749 -2.4028228401 H -2.8210403195 0.3764610858 -3.1538405541 H -3.3778987681 1.7125450704 -2.5869010755 O -1.0822566407 0.2960044342 1.4680028677 H -1.2763895494 0.9684002187 2.1854099504 H -1.0761278625 -0.5463800056 1.9944561403 N -6.4376324253 0.4975008759 0.9484982718 H -6.8395395343 -0.4540226982 1.2061850968 H -6.4774410220 0.8767825370 1.9072642737 H -7.0648903647 0.7484457927 0.1723598740 23 # ORCA AIMD Position Step 184, t=184.00 fs, E_Pot=-756.13783617 Hartree Al -2.1744642123 0.4949988409 -0.4140260360 O -2.3484677636 2.4178971534 0.1940032188 H -1.9064001346 3.3022682097 -0.0176174922 H -3.0567178465 2.7187686458 0.8199660963 O -0.2485267323 0.8814961575 -1.1081665868 H 0.0146316340 1.1768191707 -1.9910504861 H 0.5866398797 0.7147149225 -0.6250168449 O -3.7427446757 -0.0529119221 0.1475475441 H -4.3070242275 -0.7202599980 -0.2548726437 H -5.4447576474 0.4018872845 0.8155522178 O -1.8473338895 -1.4105478773 -1.2231855518 H -1.1998998477 -1.8016984308 -1.8670680053 H -2.0895349456 -2.1468424257 -0.6292512191 O -2.6903011294 1.0215033812 -2.4019761821 H -2.8146763094 0.3872904779 -3.1537780659 H -3.3674031291 1.7159291706 -2.5847220216 O -1.0870611439 0.3001625694 1.4648981685 H -1.2516358104 0.9716204440 2.1886528074 H -1.0619410291 -0.5350205022 1.9880093967 N -6.4530727217 0.4966285657 0.9521699757 H -6.8619077516 -0.4200317202 1.2411953375 H -6.4730092454 0.8935796669 1.9275889701 H -7.0667677745 0.7785201615 0.1647819484 23 # ORCA AIMD Position Step 185, t=185.00 fs, E_Pot=-756.13897229 Hartree Al -2.1686200499 0.4931827838 -0.4176579403 O -2.3518999427 2.4114344645 0.1935207048 H -1.9033625890 3.3047553226 -0.0248598935 H -3.0397238404 2.7089400255 0.8223250994 O -0.2459616491 0.8865391353 -1.1062569645 H 0.0158152251 1.1822758750 -1.9943626718 H 0.5956116813 0.7292371754 -0.6193581100 O -3.7466484839 -0.0564563121 0.1499323854 H -4.3289419125 -0.7010694815 -0.2448641657 H -5.3990156055 0.3793139278 0.8163729748 O -1.8435034016 -1.4100140275 -1.2258321166 H -1.1794173188 -1.7905326831 -1.8646291266 H -2.0786521745 -2.1545969373 -0.6469325953 O -2.6890924733 1.0251554072 -2.4008958804 H -2.8062257970 0.3980757166 -3.1507923094 H -3.3548916207 1.7201581095 -2.5815687488 O -1.0923124331 0.3044765244 1.4617668157 H -1.2247021600 0.9730296615 2.1852500739 H -1.0465330210 -0.5258887155 1.9793813953 N -6.4692503644 0.4947520547 0.9574582681 H -6.8812204989 -0.3912277190 1.2714195729 H -6.4769300477 0.9223926606 1.9401147025 H -7.0674533932 0.8184200125 0.1597661961 23 # ORCA AIMD Position Step 186, t=186.00 fs, E_Pot=-756.13884004 Hartree Al -2.1624195008 0.4913235662 -0.4215217140 O -2.3549753522 2.4057186869 0.1927639349 H -1.9019251841 3.2929316053 -0.0326973056 H -3.0265966268 2.6965091981 0.8265166776 O -0.2439072480 0.8914326202 -1.1039042090 H 0.0166058532 1.1900601337 -2.0033418527 H 0.6035345135 0.7435882868 -0.6114784390 O -3.7503415870 -0.0592304937 0.1528510317 H -4.3512239186 -0.6906631192 -0.2424893177 H -5.3612122752 0.3566681520 0.8102874007 O -1.8393900828 -1.4091087011 -1.2285110918 H -1.1608633779 -1.7758329371 -1.8593310127 H -2.0705628917 -2.1673755896 -0.6621336008 O -2.6877851138 1.0286973354 -2.3993992742 H -2.7961792089 0.4069855111 -3.1471328723 H -3.3427245447 1.7275277621 -2.5780728705 O -1.0979438001 0.3089510908 1.4584196672 H -1.1964706509 0.9746021519 2.1769584963 H -1.0299703016 -0.5213590410 1.9698901927 N -6.4846779722 0.4925566384 0.9642219558 H -6.9011593722 -0.3731319989 1.2972004853 H -6.4879551144 0.9604509464 1.9393271080 H -7.0649778634 0.8647894368 0.1605852300 23 # ORCA AIMD Position Step 187, t=187.00 fs, E_Pot=-756.14082186 Hartree Al -2.1559357252 0.4894084783 -0.4255793527 O -2.3574786016 2.4006185162 0.1915203714 H -1.9022874588 3.2675370622 -0.0408954309 H -3.0205104300 2.6830926894 0.8356105125 O -0.2421586107 0.8962419610 -1.1013175259 H 0.0160360577 1.1986065968 -2.0133136041 H 0.6082526189 0.7582074524 -0.6029781886 O -3.7538516085 -0.0612780581 0.1562534546 H -4.3726169679 -0.6883552619 -0.2476817129 H -5.3417851509 0.3359938358 0.8003363230 O -1.8349930947 -1.4078686646 -1.2311818447 H -1.1441479059 -1.7576702848 -1.8515335063 H -2.0653419728 -2.1842293277 -0.6751971437 O -2.6862449519 1.0321223467 -2.3973168475 H -2.7850973420 0.4125152065 -3.1449292681 H -3.3324922854 1.7394660320 -2.5748090921 O -1.1038926005 0.3134424077 1.4546519549 H -1.1677405827 0.9789607933 2.1665953541 H -1.0123619508 -0.5220337113 1.9600464865 N -6.4985586516 0.4906033806 0.9722093931 H -6.9244717405 -0.3682315208 1.3188466891 H -6.5045150481 1.0047382667 1.9227011097 H -7.0579243064 0.9136216376 0.1699297991 23 # ORCA AIMD Position Step 188, t=188.00 fs, E_Pot=-756.14462825 Hartree Al -2.1492508116 0.4874268403 -0.4297866144 O -2.3594971319 2.3958080411 0.1897976557 H -1.9028063461 3.2334559149 -0.0500084056 H -3.0216065281 2.6694076688 0.8499905519 O -0.2405732943 0.9010403994 -1.0987427535 H 0.0132612409 1.2063271666 -2.0194902859 H 0.6085197249 0.7733511719 -0.5950622371 O -3.7573837120 -0.0628249424 0.1599639364 H -4.3890264484 -0.6905486062 -0.2584502604 H -5.3449490546 0.3188508084 0.7890227777 O -1.8304193005 -1.4064227552 -1.2336563432 H -1.1281898195 -1.7367750256 -1.8424442775 H -2.0623622493 -2.2021718707 -0.6879674500 O -2.6844404555 1.0354603797 -2.3945757776 H -2.7734974358 0.4143422535 -3.1451475636 H -3.3242202575 1.7555783548 -2.5720828851 O -1.1100970202 0.3177020247 1.4503434731 H -1.1389936800 0.9881214893 2.1567330340 H -0.9940449525 -0.5263095395 1.9493708953 N -6.5106269285 0.4891512339 0.9811483766 H -6.9517900045 -0.3743502495 1.3357577928 H -6.5248689860 1.0523063949 1.8910161360 H -7.0459130860 0.9608006376 0.1888911557 23 # ORCA AIMD Position Step 189, t=189.00 fs, E_Pot=-756.14824863 Hartree Al -2.1424621176 0.4853685649 -0.4340907429 O -2.3614182660 2.3908195484 0.1878472509 H -1.9002444979 3.1989033465 -0.0613174286 H -3.0267819810 2.6552116953 0.8669061742 O -0.2391261095 0.9058746698 -1.0963632720 H 0.0080125773 1.2122474542 -2.0189129039 H 0.6044633516 0.7890321390 -0.5881672488 O -3.7611457106 -0.0641190813 0.1637656838 H -4.3960163473 -0.6931587008 -0.2722257445 H -5.3715033131 0.3063062522 0.7784810898 O -1.8258231714 -1.4049190576 -1.2357073642 H -1.1113750481 -1.7142422890 -1.8336242181 H -2.0607380779 -2.2176426933 -0.7026113884 O -2.6824380704 1.0387571999 -2.3912314892 H -2.7617966954 0.4136397550 -3.1471392086 H -3.3164758469 1.7736913463 -2.5698989760 O -1.1164952116 0.3215058476 1.4455148335 H -1.1103583100 1.0022540417 2.1483314159 H -0.9756194145 -0.5311529118 1.9368683667 N -6.5209329054 0.4881399921 0.9907760374 H -6.9817730967 -0.3856495996 1.3465880286 H -6.5471910146 1.1007621267 1.8483250444 H -7.0298261298 1.0027780869 0.2162536649 23 # ORCA AIMD Position Step 190, t=190.00 fs, E_Pot=-756.15101994 Hartree Al -2.1356784221 0.4832208447 -0.4384332845 O -2.3637271018 2.3851805107 0.1860175576 H -1.8911562613 3.1724116970 -0.0761776872 H -3.0315536091 2.6400452059 0.8821349312 O -0.2379153077 0.9107487157 -1.0942437276 H 0.0007531436 1.2163123551 -2.0113737028 H 0.5975564968 0.8050669433 -0.5818913351 O -3.7652075739 -0.0653099331 0.1674770865 H -4.3909383999 -0.6934673343 -0.2870295398 H -5.4199625898 0.2988537965 0.7704607303 O -1.8213208638 -1.4034522746 -1.2371861214 H -1.0923865266 -1.6910942002 -1.8262420567 H -2.0597727870 -2.2280760441 -0.7205404432 O -2.6803407614 1.0420437317 -2.3874264946 H -2.7503258512 0.4125899169 -3.1490997060 H -3.3072848233 1.7908935089 -2.5681096601 O -1.1230248318 0.3247712220 1.4403066549 H -1.0818341746 1.0193306212 2.1402630682 H -0.9577750074 -0.5335333132 1.9217571849 N -6.5296994865 0.4873246826 1.0008334951 H -7.0122529728 -0.3953488431 1.3501704034 H -6.5696788693 1.1486717331 1.8012646438 H -7.0117062832 1.0370865573 0.2484197297 23 # ORCA AIMD Position Step 191, t=191.00 fs, E_Pot=-756.15264637 Hartree Al -2.1290167517 0.4809698575 -0.4427497639 O -2.3667040039 2.3786729766 0.1845301682 H -1.8745386607 3.1579737871 -0.0946214548 H -3.0322117266 2.6239175900 0.8921123512 O -0.2371252818 0.9156178270 -1.0923126277 H -0.0073953711 1.2193825565 -1.9994171839 H 0.5900889275 0.8211855435 -0.5752564372 O -3.7694517464 -0.0664045224 0.1709909211 H -4.3737731173 -0.6908253263 -0.3020592422 H -5.4859674466 0.2961662204 0.7660415416 O -1.8169254461 -1.4020279296 -1.2380883114 H -1.0709793943 -1.6679694879 -1.8204925265 H -2.0592078372 -2.2327584857 -0.7419391741 O -2.6782210304 1.0453183923 -2.3833136534 H -2.7393799330 0.4134181429 -3.1490971149 H -3.2951525162 1.8047888343 -2.5665975308 O -1.1296208894 0.3275731681 1.4348940038 H -1.0535746719 1.0360475233 2.1301670982 H -0.9410599963 -0.5315990306 1.9039634006 N -6.5372967401 0.4864556013 1.0111104462 H -7.0413635898 -0.3980725026 1.3462660892 H -6.5906502053 1.1953966988 1.7574955179 H -6.9944784282 1.0625842957 0.2798478460 23 # ORCA AIMD Position Step 192, t=192.00 fs, E_Pot=-756.15085491 Hartree Al -2.1225946929 0.4786022342 -0.4469726219 O -2.3702353780 2.3714740567 0.1833282811 H -1.8535248636 3.1525732497 -0.1143771759 H -3.0271567899 2.6075443984 0.8953626773 O -0.2369563514 0.9203961284 -1.0903767909 H -0.0148975203 1.2229802417 -1.9875533669 H 0.5842653506 0.8371672495 -0.5672502302 O -3.7735947980 -0.0672714812 0.1742911266 H -4.3470196729 -0.6866874209 -0.3179193049 H -5.5600883610 0.2966267690 0.7649438374 O -1.8125260873 -1.4005486951 -1.2385583489 H -1.0482582345 -1.6450990216 -1.8154899420 H -2.0593058888 -2.2330480958 -0.7657724884 O -2.6760821297 1.0485456759 -2.3789884874 H -2.7292360199 0.4175486816 -3.1459961017 H -3.2796806925 1.8143625156 -2.5654012140 O -1.1362259227 0.3300884439 1.4293892806 H -1.0259493941 1.0492930597 2.1158378736 H -0.9256772025 -0.5252631791 1.8842721402 N -6.5443804528 0.4854952284 1.0215560916 H -7.0681994119 -0.3910292378 1.3357732432 H -6.6086060790 1.2400038511 1.7233408568 H -6.9813432563 1.0792292062 0.3043197909 23 # ORCA AIMD Position Step 193, t=193.00 fs, E_Pot=-756.14473441 Hartree Al -2.1165143825 0.4761059006 -0.4510392447 O -2.3738966380 2.3639609629 0.1821009490 H -1.8337624372 3.1492725158 -0.1317554935 H -3.0172623632 2.5922590731 0.8929934313 O -0.2375382985 0.9249906943 -1.0881946550 H -0.0202706778 1.2286889551 -1.9804019131 H 0.5812378133 0.8529588068 -0.5574627528 O -3.7772715988 -0.0676868636 0.1774467171 H -4.3147641543 -0.6840605051 -0.3364630321 H -5.6254279043 0.2967946270 0.7645318385 O -1.8079244154 -1.3988236378 -1.2388302693 H -1.0261759328 -1.6225351988 -1.8097445994 H -2.0607570777 -2.2319442338 -0.7902191614 O -2.6738513671 1.0516671098 -2.3744506015 H -2.7201287605 0.4251653828 -3.1399469175 H -3.2616825012 1.8202892026 -2.5647600817 O -1.1428123187 0.3325210245 1.4237838734 H -0.9993604623 1.0573042314 2.0962367660 H -0.9113809679 -0.5161454050 1.8641558556 N -6.5520937742 0.4848218121 1.0323551274 H -7.0931221646 -0.3743329118 1.3205901209 H -6.6222901091 1.2801348363 1.7020232233 H -6.9748921625 1.0873704642 0.3168567988 23 # ORCA AIMD Position Step 194, t=194.00 fs, E_Pot=-756.14067890 Hartree Al -2.1108491701 0.4734721649 -0.4548992356 O -2.3771734061 2.3564254038 0.1804166624 H -1.8204019265 3.1418837801 -0.1434177742 H -3.0054125986 2.5797603070 0.8883190476 O -0.2388695555 0.9293554685 -1.0856089016 H -0.0226629649 1.2373325167 -1.9802100372 H 0.5806698620 0.8686926927 -0.5464166148 O -3.7801713581 -0.0674374767 0.1805529223 H -4.2808760735 -0.6860417850 -0.3598256816 H -5.6611041474 0.2919903834 0.7601364545 O -1.8029119783 -1.3966222984 -1.2391284536 H -1.0066032074 -1.6004300734 -1.8018930642 H -2.0643628654 -2.2328844572 -0.8134757318 O -2.6714002707 1.0546192685 -2.3696001118 H -2.7122159184 0.4352168092 -3.1323876933 H -3.2428670598 1.8246722512 -2.5650712441 O -1.1493986402 0.3350247751 1.4179445511 H -0.9739738003 1.0602153772 2.0718766568 H -0.8975535804 -0.5068762758 1.8453320637 N -6.5618473370 0.4852361358 1.0438056547 H -7.1178900893 -0.3508838111 1.3033702303 H -6.6308392613 1.3121691857 1.6937410249 H -6.9763076306 1.0869219150 0.3153704677 23 # ORCA AIMD Position Step 195, t=195.00 fs, E_Pot=-756.14443408 Hartree Al -2.1056512099 0.4707019128 -0.4585092225 O -2.3796444853 2.3489728794 0.1778766323 H -1.8163336555 3.1273327171 -0.1474562344 H -2.9953187750 2.5717189878 0.8856276352 O -0.2408160777 0.9335170797 -1.0826511937 H -0.0221709144 1.2484509441 -1.9854286690 H 0.5810282380 0.8845673977 -0.5354347306 O -3.7821568237 -0.0664536036 0.1836140636 H -4.2471883170 -0.6938014685 -0.3886672611 H -5.6575540367 0.2795278926 0.7494475530 O -1.7973658247 -1.3937772958 -1.2395728289 H -0.9905651565 -1.5792315207 -1.7912703319 H -2.0705330666 -2.2380403201 -0.8346046738 O -2.6685954726 1.0573517159 -2.3642862878 H -2.7055703587 0.4458282329 -3.1255816440 H -3.2251943691 1.8301938742 -2.5667388578 O -1.1560292402 0.3376257644 1.4116749680 H -0.9495728178 1.0599728365 2.0447016660 H -0.8835384619 -0.4999236897 1.8291977272 N -6.5742028338 0.4876051477 1.0558834857 H -7.1453603307 -0.3256794839 1.2871926231 H -6.6340274610 1.3324490499 1.6969399067 H -6.9850658496 1.0771010191 0.3011464431 23 # ORCA AIMD Position Step 196, t=196.00 fs, E_Pot=-756.15024690 Hartree Al -2.1009691201 0.4678161789 -0.4618220882 O -2.3811408825 2.3415586905 0.1742940776 H -1.8215528940 3.1062715186 -0.1438064297 H -2.9895485591 2.5690894502 0.8879271304 O -0.2431664815 0.9375500007 -1.0795288631 H -0.0196603318 1.2605470962 -1.9916678076 H 0.5804287959 0.9006759337 -0.5260821231 O -3.7832921258 -0.0648847247 0.1864572258 H -4.2131250920 -0.7054282191 -0.4208366767 H -5.6269200726 0.2614644308 0.7367060735 O -1.7913244004 -1.3902793019 -1.2401305036 H -0.9778434844 -1.5597381307 -1.7781970417 H -2.0788290426 -2.2469913693 -0.8539580512 O -2.6653669136 1.0598465435 -2.3584012565 H -2.7001833959 0.4550755120 -3.1217133315 H -3.2100277191 1.8388294247 -2.5699038607 O -1.1627263120 0.3401760094 1.4048159404 H -0.9256027035 1.0596675251 2.0175184574 H -0.8691191506 -0.4963483414 1.8163074736 N -6.5881250386 0.4923854887 1.0679096786 H -7.1783303216 -0.3041692935 1.2749998339 H -6.6324527971 1.3386572985 1.7094903361 H -6.9991792452 1.0570752996 0.2782068493 23 # ORCA AIMD Position Step 197, t=197.00 fs, E_Pot=-756.15256812 Hartree Al -2.0968331634 0.4648459224 -0.4647999359 O -2.3818671965 2.3340020283 0.1698180101 H -1.8329658485 3.0830289817 -0.1343604424 H -2.9878854461 2.5714465066 0.8949513629 O -0.2457196748 0.9415455922 -1.0765011734 H -0.0162708496 1.2719217699 -1.9941437702 H 0.5774710912 0.9169885241 -0.5194952227 O -3.7837571746 -0.0630280383 0.1887877118 H -4.1770097733 -0.7169577983 -0.4520967389 H -5.5895498768 0.2421406319 0.7288932418 O -1.7849664054 -1.3862670293 -1.2406470093 H -0.9669390429 -1.5428800373 -1.7638469498 H -2.0879975304 -2.2569402256 -0.8729093319 O -2.6617412172 1.0621390051 -2.3519487120 H -2.6959377270 0.4619555414 -3.1217602254 H -3.1973932301 1.8507691941 -2.5741990493 O -1.1694760417 0.3424175747 1.3973104925 H -0.9013704650 1.0621643007 1.9927252349 H -0.8547567126 -0.4952520759 1.8061451938 N -6.6021020123 0.4994681344 1.0789591769 H -7.2176141226 -0.2894036555 1.2687646612 H -6.6274339335 1.3307794647 1.7293983485 H -7.0158870829 1.0269059930 0.2519487033 23 # ORCA AIMD Position Step 198, t=198.00 fs, E_Pot=-756.15155776 Hartree Al -2.0932528135 0.4618220859 -0.4674191172 O -2.3823412568 2.3260165891 0.1648793960 H -1.8450356906 3.0647061516 -0.1224911992 H -2.9876840371 2.5770575636 0.9034001776 O -0.2483536445 0.9455759081 -1.0737647745 H -0.0129373983 1.2814450934 -1.9898390433 H 0.5717904917 0.9333786609 -0.5159247765 O -3.7837181390 -0.0611799471 0.1903185981 H -4.1377974690 -0.7245426774 -0.4781219181 H -5.5602128563 0.2250150010 0.7308697525 O -1.7785224050 -1.3819310456 -1.2409357733 H -0.9556845363 -1.5294780361 -1.7497373457 H -2.0965035964 -2.2643201207 -0.8929973115 O -2.6578260928 1.0642979999 -2.3450686228 H -2.6926145832 0.4668958863 -3.1248774843 H -3.1860213963 1.8643468373 -2.5787323907 O -1.1762129755 0.3441298772 1.3892392812 H -0.8765897367 1.0685058509 1.9710090285 H -0.8414477882 -0.4944181557 1.7974850218 N -6.6152535050 0.5082269338 1.0883267845 H -7.2606172064 -0.2801641400 1.2691546239 H -6.6206325217 1.3112363805 1.7552786332 H -7.0324745807 0.9881058140 0.2276573666 23 # ORCA AIMD Position Step 199, t=199.00 fs, E_Pot=-756.14983736 Hartree Al -2.0902313317 0.4587726753 -0.4696623854 O -2.3831301528 2.3173477612 0.1599665993 H -1.8520203586 3.0583364898 -0.1116682101 H -2.9857825463 2.5835983327 0.9091022333 O -0.2510452854 0.9496682765 -1.0714034630 H -0.0101447816 1.2888886460 -1.9783940212 H 0.5641253776 0.9496525912 -0.5146695966 O -3.7832468674 -0.0595319369 0.1908618187 H -4.0958721624 -0.7259505377 -0.4960348633 H -5.5466380787 0.2120118338 0.7446502179 O -1.7721720175 -1.3774227659 -1.2408680129 H -0.9422576631 -1.5200565778 -1.7370746413 H -2.1031479509 -2.2664467610 -0.9151795628 O -2.6537594855 1.0663868483 -2.3379984468 H -2.6899343000 0.4713708094 -3.1288234334 H -3.1741201088 1.8770189297 -2.5823295173 O -1.1828130788 0.3452424303 1.3808006705 H -0.8518448782 1.0773654189 1.9510722301 H -0.8303211403 -0.4915809717 1.7890340371 N -6.6273675309 0.5176928082 1.0956141009 H -7.3022226315 -0.2723831685 1.2759828222 H -6.6136868716 1.2843887824 1.7865177758 H -7.0468710629 0.9437250617 0.2093664243 23 # ORCA AIMD Position Step 200, t=200.00 fs, E_Pot=-756.14947557 Hartree Al -2.0877753689 0.4557224552 -0.4715133994 O -2.3845117983 2.3080352750 0.1553715076 H -1.8515962980 3.0660941801 -0.1034953939 H -2.9802150392 2.5889210942 0.9091216378 O -0.2538545362 0.9537943599 -1.0693735179 H -0.0078414686 1.2949771510 -1.9621742847 H 0.5560148482 0.9655815423 -0.5142992776 O -3.7823015744 -0.0581280484 0.1903699023 H -4.0530374566 -0.7211863266 -0.5051565172 H -5.5522096086 0.2038808569 0.7703175593 O -1.7659593021 -1.3728055408 -1.2404277195 H -0.9261824976 -1.5147174832 -1.7262011289 H -2.1074900553 -2.2624789130 -0.9395215003 O -2.6496563211 1.0684362252 -2.3309907998 H -2.6875991332 0.4770142529 -3.1310366608 H -3.1602459763 1.8866300490 -2.5838801314 O -1.1891204010 0.3458427465 1.3722330640 H -0.8285042294 1.0859437566 1.9305216965 H -0.8222142395 -0.4854902186 1.7799430927 N -6.6385438068 0.5268427478 1.1007089840 H -7.3369829142 -0.2619529040 1.2887447077 H -6.6079970531 1.2552244328 1.8227593516 H -7.0579778538 0.8980393277 0.1991354448 23 # ORCA AIMD Position Step 201, t=201.00 fs, E_Pot=-756.15002740 Hartree Al -2.0858980155 0.4526931882 -0.4729548693 O -2.3863299599 2.2985327298 0.1510917990 H -1.8464183641 3.0830406452 -0.0971209161 H -2.9709337381 2.5915423299 0.9027795381 O -0.2568779620 0.9578764736 -1.0675170027 H -0.0055074899 1.3011828518 -1.9455995825 H 0.5491532712 0.9809283550 -0.5131525360 O -3.7807441007 -0.0568602884 0.1889443613 H -4.0121223446 -0.7125735562 -0.5072051237 H -5.5778511877 0.2005023769 0.8067447514 O -1.7597690373 -1.3680440469 -1.2397136955 H -0.9086260878 -1.5131272611 -1.7165090487 H -2.1100218652 -2.2536643119 -0.9652509611 O -2.6455764517 1.0704369795 -2.3242358807 H -2.6853363133 0.4848056863 -3.1296966862 H -3.1438484526 1.8923084285 -2.5826243839 O -1.1949956378 0.3461092130 1.3637278568 H -0.8081492717 1.0915203521 1.9071608318 H -0.8174042804 -0.4764163678 1.7700548067 N -6.6489202648 0.5348741133 1.1038263460 H -7.3608781111 -0.2466280173 1.3068600731 H -6.6046966113 1.2276604084 1.8627454788 H -7.0658134454 0.8560049533 0.1966406372 23 # ORCA AIMD Position Step 202, t=202.00 fs, E_Pot=-756.15015909 Hartree Al -2.0846137830 0.4497026280 -0.4739728547 O -2.3881557651 2.2894785149 0.1469176571 H -1.8415924755 3.1004943281 -0.0907226665 H -2.9597808643 2.5908707241 0.8917748612 O -0.2601793666 0.9618232563 -1.0656241796 H -0.0024742800 1.3091541007 -1.9334822102 H 0.5445881943 0.9954654966 -0.5099896323 O -3.7783845737 -0.0554994836 0.1868121885 H -3.9763385944 -0.7042872351 -0.5059223501 H -5.6222104454 0.2008782758 0.8518340130 O -1.7533739689 -1.3630227723 -1.2388915345 H -0.8917530159 -1.5146309154 -1.7068769992 H -2.1120655297 -2.2429207750 -0.9910798248 O -2.6415130949 1.0723454853 -2.3178094125 H -2.6829341857 0.4946392371 -3.1243722134 H -3.1254174433 1.8948277390 -2.5783134627 O -1.2003635222 0.3462307349 1.3553718242 H -0.7919071970 1.0926886059 1.8798929251 H -0.8155441081 -0.4660885691 1.7598930071 N -6.6585993333 0.5413734296 1.1055581217 H -7.3721422540 -0.2265699439 1.3297293553 H -6.6047448767 1.2035354931 1.9033411334 H -7.0714538483 0.8225131483 0.1992433679 23 # ORCA AIMD Position Step 203, t=203.00 fs, E_Pot=-756.14907936 Hartree Al -2.0839355261 0.4467630933 -0.4745599470 O -2.3895351640 2.2813874129 0.1425685706 H -1.8413195688 3.1108713097 -0.0831006393 H -2.9499127686 2.5871377650 0.8795693220 O -0.2637236986 0.9655887547 -1.0635484185 H 0.0015176514 1.3198299179 -1.9286571731 H 0.5421756229 1.0089773898 -0.5044989795 O -3.7750424112 -0.0537855454 0.1842353478 H -3.9484530551 -0.7009204300 -0.5056227235 H -5.6802795740 0.2027530738 0.9024327026 O -1.7465304912 -1.3576053784 -1.2381208722 H -0.8775944432 -1.5184415877 -1.6963037534 H -2.1153211746 -2.2336539086 -1.0157156646 O -2.6374015133 1.0740995162 -2.3116613588 H -2.6802730466 0.5053220597 -3.1161485129 H -3.1062738533 1.8963963678 -2.5712033224 O -1.2052339724 0.3463369339 1.3471368612 H -0.7799891706 1.0899002084 1.8490183731 H -0.8158433171 -0.4571106655 1.7504204946 N -6.6677576883 0.5463496736 1.1067877141 H -7.3714573052 -0.2040885548 1.3567698549 H -6.6089581658 1.1831752086 1.9399620026 H -7.0766173841 0.8015442234 0.2029004004 23 # ORCA AIMD Position Step 204, t=204.00 fs, E_Pot=-756.14626164 Hartree Al -2.0838691217 0.4438797048 -0.4747193519 O -2.3901481208 2.2745230003 0.1378040876 H -1.8474064140 3.1100743694 -0.0741760138 H -2.9447808007 2.5809778727 0.8701182066 O -0.2673566387 0.9692161065 -1.0612998301 H 0.0058800540 1.3327863869 -1.9304035681 H 0.5406371543 1.0212580295 -0.4973620948 O -3.7706054930 -0.0515670459 0.1813664830 H -3.9300811636 -0.7052618753 -0.5088426977 H -5.7410494811 0.2019090369 0.9542637665 O -1.7390776808 -1.3517267378 -1.2374950784 H -0.8671667212 -1.5238199641 -1.6843326849 H -2.1211318638 -2.2280772788 -1.0383723916 O -2.6331489259 1.0756444931 -2.3056488066 H -2.6773397037 0.5149710387 -3.1072306604 H -3.0880476967 1.8998626811 -2.5618657931 O -1.2096900074 0.3464406953 1.3389122252 H -0.7715258943 1.0853719699 1.8160626766 H -0.8174810771 -0.4519526964 1.7426052943 N -6.6768837021 0.5502056441 1.1084522867 H -7.3617992582 -0.1830054192 1.3874778267 H -6.6179043072 1.1666548504 1.9680599256 H -7.0828334670 0.7954128674 0.2040236531 23 # ORCA AIMD Position Step 205, t=205.00 fs, E_Pot=-756.14339351 Hartree Al -2.0844127559 0.4410516747 -0.4744653628 O -2.3899129941 2.2689066690 0.1325358710 H -1.8590686919 3.0980612626 -0.0648806118 H -2.9466636935 2.5726564470 0.8659425538 O -0.2708540749 0.9728269827 -1.0590335825 H 0.0093007445 1.3464223193 -1.9350625189 H 0.5382208081 1.0321269860 -0.4898188645 O -3.7650574261 -0.0489060525 0.1781454381 H -3.9214738481 -0.7166389466 -0.5146182064 H -5.7872835977 0.1920450257 1.0025859896 O -1.7310032291 -1.3454640891 -1.2370158226 H -0.8600525962 -1.5302219945 -1.6712122681 H -2.1298080101 -2.2258991490 -1.0589988973 O -2.6286778443 1.0769665307 -2.2996102880 H -2.6742175308 0.5217642030 -3.1000351576 H -3.0719584623 1.9074346950 -2.5508496780 O -1.2138447665 0.3464114410 1.3305642051 H -0.7647957672 1.0823686105 1.7832294947 H -0.8201007381 -0.4518264372 1.7369268598 N -6.6868997739 0.5536487284 1.1112422330 H -7.3479109772 -0.1677270610 1.4214263325 H -6.6317431298 1.1547076488 1.9845956988 H -7.0905181716 0.8043140640 0.2015020807 23 # ORCA AIMD Position Step 206, t=206.00 fs, E_Pot=-756.14472022 Hartree Al -2.0855540715 0.4382773860 -0.4738237220 O -2.3890447855 2.2643579253 0.1269066836 H -1.8731104458 3.0788506508 -0.0569018977 H -2.9555523558 2.5615180690 0.8666775941 O -0.2740072309 0.9765625309 -1.0569535905 H 0.0103369016 1.3587940542 -1.9381992525 H 0.5334973565 1.0414509376 -0.4830774922 O -3.7584684687 -0.0460478915 0.1743499205 H -3.9218863623 -0.7314558700 -0.5191775214 H -5.8039737228 0.1678597343 1.0440480736 O -1.7224485985 -1.3390283007 -1.2366133675 H -0.8545526737 -1.5373632777 -1.6577811222 H -2.1405158581 -2.2244628207 -1.0780554270 O -2.6239687526 1.0781095700 -2.2934618503 H -2.6710490382 0.5248050902 -3.0960466064 H -3.0582554246 1.9194935376 -2.5383909901 O -1.2177787917 0.3460252589 1.3220141879 H -0.7579421273 1.0838235230 1.7525508370 H -0.8240360386 -0.4561243220 1.7331456043 N -6.6986484082 0.5573491189 1.1153787226 H -7.3351062602 -0.1618983999 1.4579673524 H -6.6501219037 1.1489408380 1.9887276825 H -7.0986929529 0.8263794522 0.1973597516 23 # ORCA AIMD Position Step 207, t=207.00 fs, E_Pot=-756.14861238 Hartree Al -2.0872648275 0.4355638327 -0.4728324471 O -2.3880143661 2.2605263919 0.1212638863 H -1.8844697624 3.0599612143 -0.0523026132 H -2.9692327867 2.5462837620 0.8693130104 O -0.2766897260 0.9805173132 -1.0552226923 H 0.0080121861 1.3684348247 -1.9366199020 H 0.5259788147 1.0491591017 -0.4778307523 O -3.7509823631 -0.0432985383 0.1697528433 H -3.9300912275 -0.7452617083 -0.5182500431 H -5.7923487871 0.1311917567 1.0777035199 O -1.7136584953 -1.3326900458 -1.2361958780 H -0.8483585069 -1.5451588509 -1.6451402692 H -2.1517763348 -2.2202123497 -1.0960548019 O -2.6190791745 1.0791564045 -2.2872638647 H -2.6679903980 0.5246479735 -3.0950481325 H -3.0461957248 1.9342658339 -2.5244054725 O -1.2214791855 0.3450899027 1.3133068853 H -0.7499987473 1.0907021028 1.7250629635 H -0.8300951207 -0.4627448542 1.7304816237 N -6.7119364147 0.5613528579 1.1206524402 H -7.3274246033 -0.1667477151 1.4955238719 H -6.6721309879 1.1515651479 1.9818132904 H -7.1056532754 0.8581863877 0.1955223919 23 # ORCA AIMD Position Step 208, t=208.00 fs, E_Pot=-756.15043398 Hartree Al -2.0894962835 0.4329241237 -0.4715425353 O -2.3873560083 2.2569971122 0.1159936309 H -1.8880924633 3.0496632372 -0.0527212225 H -2.9845042572 2.5259492099 0.8699265201 O -0.2788979404 0.9847105204 -1.0539049145 H 0.0021595136 1.3748719402 -1.9294680516 H 0.5163295738 1.0552830632 -0.4740220488 O -3.7427834538 -0.0409002995 0.1642441100 H -3.9447624053 -0.7547125714 -0.5090691363 H -5.7681282978 0.0911963081 1.1036139809 O -1.7048599853 -1.3266741300 -1.2356994281 H -0.8395832033 -1.5535530356 -1.6341345467 H -2.1622300378 -2.2103966245 -1.1132859508 O -2.6141080536 1.0801884473 -2.2811855910 H -2.6651693406 0.5230974085 -3.0952848056 H -3.0345345858 1.9487041021 -2.5087205033 O -1.2248395552 0.3435587166 1.3045887385 H -0.7414838417 1.1012406382 1.7004656756 H -0.8390579552 -0.4691263445 1.7280653304 N -6.7257079497 0.5649826199 1.1267463117 H -7.3261478217 -0.1800226557 1.5311631913 H -6.6964332444 1.1647819815 1.9669621388 H -7.1099784296 0.8955823368 0.1997858499 23 # ORCA AIMD Position Step 209, t=209.00 fs, E_Pot=-756.15065954 Hartree Al -2.0921879708 0.4303709643 -0.4700106720 O -2.3873820388 2.2535518664 0.1113286008 H -1.8821023002 3.0519102688 -0.0583178976 H -2.9985470199 2.5004486341 0.8654484053 O -0.2807496226 0.9890874492 -1.0529425798 H -0.0065143384 1.3787940103 -1.9184576885 H 0.5061743413 1.0599683057 -0.4709046677 O -3.7340513880 -0.0389646533 0.1578621235 H -3.9647933903 -0.7585583771 -0.4911423892 H -5.7472864413 0.0578735623 1.1217885308 O -1.6961460215 -1.3210921999 -1.2351175118 H -0.8276742625 -1.5623234705 -1.6249188283 H -2.1712279666 -2.1940608288 -1.1297840971 O -2.6091386023 1.0812527364 -2.2754070918 H -2.6626843691 0.5223633481 -3.0944915034 H -3.0221927333 1.9599371457 -2.4913413508 O -1.2277191919 0.3415379013 1.2960202790 H -0.7340003327 1.1118606394 1.6776393911 H -0.8512650163 -0.4733209169 1.7253807438 N -6.7390220576 0.5673682534 1.1334746013 H -7.3301781982 -0.1968177311 1.5611707209 H -6.7215688334 1.1900143805 1.9480289300 H -7.1110613369 0.9344860742 0.2123680391 23 # ORCA AIMD Position Step 210, t=210.00 fs, E_Pot=-756.15105776 Hartree Al -2.0952693204 0.4279156157 -0.4682979728 O -2.3880139211 2.2503495899 0.1072549284 H -1.8695317680 3.0633700136 -0.0673568093 H -3.0098773951 2.4708503023 0.8547588429 O -0.2824350069 0.9935327017 -1.0521629113 H -0.0166035650 1.3818535321 -1.9073566301 H 0.4975032699 1.0634225380 -0.4674674253 O -3.7249379027 -0.0374570535 0.1507847048 H -3.9895590804 -0.7578458482 -0.4661820575 H -5.7396260057 0.0382524386 1.1323459243 O -1.6874439455 -1.3159337064 -1.2345007970 H -0.8136768959 -1.5709680101 -1.6169088279 H -2.1791000731 -2.1723285560 -1.1453856247 O -2.6042080721 1.0823467174 -2.2700413337 H -2.6606325138 0.5241775935 -3.0910176322 H -3.0087424558 1.9663896383 -2.4726230818 O -1.2300141104 0.3392171726 1.2877070121 H -0.7292629884 1.1189122878 1.6555493942 H -0.8664313316 -0.4746500959 1.7225320206 N -6.7513768635 0.5679003070 1.1408454418 H -7.3376405973 -0.2115982166 1.5822206811 H -6.7462173948 1.2268910510 1.9280976683 H -7.1091875007 0.9713856329 0.2332325709 23 # ORCA AIMD Position Step 211, t=211.00 fs, E_Pot=-756.15232646 Hartree Al -2.0986619596 0.4255680460 -0.4664695156 O -2.3888800144 2.2477604930 0.1035495312 H -1.8563384867 3.0763505673 -0.0770305680 H -3.0187616682 2.4391529285 0.8390019307 O -0.2841366894 0.9979085547 -1.0513302883 H -0.0264454861 1.3860539961 -1.9005745018 H 0.4918985112 1.0658509129 -0.4630448431 O -3.7155571235 -0.0362232498 0.1432853697 H -4.0190251578 -0.7554461057 -0.4374097949 H -5.7494009241 0.0360955364 1.1357613093 O -1.6785643700 -1.3110873471 -1.2339284050 H -0.7996229267 -1.5788200462 -1.6091305342 H -2.1870873845 -2.1480459861 -1.1598485736 O -2.5993003568 1.0834207095 -2.2650954996 H -2.6591407903 0.5292434794 -3.0845393108 H -2.9945750568 1.9682798969 -2.4532860412 O -1.2317044266 0.3367865844 1.2796673868 H -0.7282346792 1.1201237790 1.6338723728 H -0.8837096772 -0.4738085675 1.7202683042 N -6.7625681902 0.5664176335 1.1490500929 H -7.3471993866 -0.2199615632 1.5923386401 H -6.7692892287 1.2723672576 1.9083055642 H -7.1053779764 1.0035793486 0.2601316018 23 # ORCA AIMD Position Step 212, t=212.00 fs, E_Pot=-756.15475908 Hartree Al -2.1022799505 0.4233357319 -0.4645944935 O -2.3895333239 2.2460809261 0.0998858234 H -1.8480884672 3.0838026353 -0.0846794889 H -3.0270573436 2.4078253138 0.8211626686 O -0.2859469569 1.0021196963 -1.0502543046 H -0.0347932307 1.3927443590 -1.9009297551 H 0.4899026180 1.0674120615 -0.4578355784 O -3.7060019827 -0.0350713475 0.1356483712 H -4.0534808785 -0.7546954535 -0.4081879758 H -5.7768141390 0.0523798286 1.1329175370 O -1.6692982631 -1.3063931321 -1.2334683668 H -0.7875210904 -1.5853170348 -1.6006948011 H -2.1968428384 -2.1247279718 -1.1730125404 O -2.5943548559 1.0843948358 -2.2604710274 H -2.6583853219 0.5370882877 -3.0762393935 H -2.9807811912 1.9675091444 -2.4342920937 O -1.2328653276 0.3343670625 1.2718380757 H -0.7306680565 1.1153308710 1.6131889352 H -0.9019608531 -0.4724646563 1.7197688708 N -6.7725588464 0.5632194740 1.1583663762 H -7.3586341006 -0.2196147582 1.5913123836 H -6.7898801599 1.3209041189 1.8881139835 H -7.1011389024 1.0292712021 0.2891700405 23 # ORCA AIMD Position Step 213, t=213.00 fs, E_Pot=-756.15740411 Hartree Al -2.1060290781 0.4212231055 -0.4627457628 O -2.3896284558 2.2453978568 0.0959585718 H -1.8480441070 3.0820748118 -0.0885172083 H -3.0373032184 2.3791996288 0.8048110583 O -0.2878280166 1.0061670402 -1.0488978950 H -0.0413410862 1.4017733203 -1.9078477984 H 0.4909034623 1.0682141753 -0.4529811590 O -3.6963995894 -0.0339027912 0.1280637551 H -4.0926985028 -0.7573083187 -0.3803262548 H -5.8180530680 0.0852376433 1.1250316595 O -1.6595302741 -1.3017257868 -1.2331468208 H -0.7784805750 -1.5902606492 -1.5911635799 H -2.2094993800 -2.1049862959 -1.1849279066 O -2.5892912292 1.0851912526 -2.2560009133 H -2.6585853571 0.5463163594 -3.0684479867 H -2.9687675184 1.9669062899 -2.4166162558 O -1.2336446840 0.3319554102 1.2641094455 H -0.7350564891 1.1065264455 1.5948686457 H -0.9201620946 -0.4724235021 1.7221951353 N -6.7814915410 0.5590039187 1.1689835535 H -7.3729646162 -0.2108004611 1.5807107059 H -6.8072535187 1.3659050640 1.8667110417 H -7.0981259298 1.0474663465 0.3158550961 23 # ORCA AIMD Position Step 214, t=214.00 fs, E_Pot=-756.15744154 Hartree Al -2.1098089164 0.4192312665 -0.4609966902 O -2.3890581663 2.2455773218 0.0916143064 H -1.8565768910 3.0716471315 -0.0878907019 H -3.0511331646 2.3549110877 0.7922328666 O -0.2896470963 1.0101434061 -1.0473870589 H -0.0466533544 1.4115763782 -1.9176411170 H 0.4935927661 1.0683410365 -0.4501209516 O -3.6869714983 -0.0328032835 0.1205748949 H -4.1349901066 -0.7619749618 -0.3532792466 H -5.8638981912 0.1293668182 1.1133906604 O -1.6493201083 -1.2970647355 -1.2329375752 H -0.7722701621 -1.5939541045 -1.5806932928 H -2.2247383006 -2.0892360447 -1.1958757484 O -2.5840459412 1.0857766122 -2.2515210172 H -2.6599556607 0.5552661892 -3.0637211859 H -2.9596660110 1.9689027855 -2.4009702629 O -1.2342124430 0.3294060361 1.2563787768 H -0.7390637193 1.0971408818 1.5806790487 H -0.9377989887 -0.4746440201 1.7281441203 N -6.7898236363 0.5547976192 1.1808644025 H -7.3922755709 -0.1962617256 1.5635898826 H -6.8209324328 1.4015926042 1.8442427015 H -7.0977883599 1.0576714894 0.3363526098 23 # ORCA AIMD Position Step 215, t=215.00 fs, E_Pot=-756.15380312 Hartree Al -2.1135124416 0.4173606033 -0.4594190417 O -2.3880337775 2.2462760409 0.0869266751 H -1.8711553940 3.0571065399 -0.0832987803 H -3.0680289837 2.3357167073 0.7831515744 O -0.2912568412 1.0141778664 -1.0459201903 H -0.0516251380 1.4201061725 -1.9256046495 H 0.4966758189 1.0678757819 -0.4507256564 O -3.6780407342 -0.0320047294 0.1131311226 H -4.1771678405 -0.7650826447 -0.3250393972 H -5.8987418998 0.1760019129 1.0987864602 O -1.6388984263 -1.2924894197 -1.2327745229 H -0.7674092771 -1.5971725355 -1.5699337413 H -2.2406315278 -2.0757097171 -1.2062644134 O -2.5786049718 1.0861886830 -2.2469503490 H -2.6626190717 0.5628630842 -3.0636276581 H -2.9538012641 1.9742501098 -2.3876118126 O -1.2346935601 0.3264873073 1.2486035526 H -0.7404669495 1.0905159623 1.5721424675 H -0.9550161002 -0.4786728051 1.7373068769 N -6.7984640046 0.5518379184 1.1937550662 H -7.4190349740 -0.1803976547 1.5437315255 H -6.8308389616 1.4242668777 1.8220611409 H -7.1011084458 1.0595421501 0.3485105776 23 # ORCA AIMD Position Step 216, t=216.00 fs, E_Pot=-756.15146464 Hartree Al -2.1170303120 0.4156135628 -0.4580785204 O -2.3870393733 2.2469764390 0.0821537087 H -1.8869150721 3.0463822180 -0.0761547914 H -3.0854864768 2.3217501929 0.7751231657 O -0.2925653137 1.0183743859 -1.0446639793 H -0.0569464035 1.4258225077 -1.9282149671 H 0.4994522567 1.0669034800 -0.4555673447 O -3.6699624052 -0.0317550900 0.1056848211 H -4.2156117069 -0.7628855398 -0.2937767026 H -5.9059966626 0.2160736131 1.0812086949 O -1.6285752801 -1.2881105983 -1.2325786347 H -0.7617794681 -1.6009391049 -1.5597461811 H -2.2544375282 -2.0617486715 -1.2164769901 O -2.5730162053 1.0865241238 -2.2423444119 H -2.6665067200 0.5691999256 -3.0678607704 H -2.9505595702 1.9816166002 -2.3763566927 O -1.2351038840 0.3230146420 1.2408387780 H -0.7383640865 1.0880045998 1.5698012101 H -0.9724174966 -0.4829171240 1.7485840551 N -6.8084792618 0.5511680466 1.2072888896 H -7.4546949127 -0.1674612637 1.5244832608 H -6.8373994363 1.4330665021 1.8026344993 H -7.1085817907 1.0528404535 0.3520033407 23 # ORCA AIMD Position Step 217, t=217.00 fs, E_Pot=-756.15330860 Hartree Al -2.1202465307 0.4140005793 -0.4570353082 O -2.3866111814 2.2471563040 0.0775921107 H -1.8986824500 3.0477497243 -0.0680343200 H -3.1004786418 2.3129119905 0.7652456488 O -0.2935648294 1.0227701143 -1.0436948763 H -0.0628309660 1.4282253559 -1.9243305836 H 0.5020766876 1.0654946282 -0.4644931056 O -3.6630554767 -0.0322094509 0.0982667953 H -4.2475021173 -0.7533261556 -0.2589348153 H -5.8822966806 0.2461272010 1.0613162616 O -1.6186232709 -1.2840093655 -1.2322891913 H -0.7536521868 -1.6061320900 -1.5508107450 H -2.2637401752 -2.0453281246 -1.2267707665 O -2.5673799307 1.0868937752 -2.2378853410 H -2.6713146409 0.5753875563 -3.0743519656 H -2.9487567262 1.9883876939 -2.3667752246 O -1.2353355093 0.3189609092 1.2332445303 H -0.7337381070 1.0881440199 1.5728902116 H -0.9906793837 -0.4854858678 1.7605337608 N -6.8201581864 0.5530305237 1.2209677104 H -7.4980536982 -0.1594994241 1.5078347107 H -6.8415546169 1.4301859635 1.7893130800 H -7.1202305176 1.0376034199 0.3480250370 23 # ORCA AIMD Position Step 218, t=218.00 fs, E_Pot=-756.15426807 Hartree Al -2.1230422544 0.4125413927 -0.4563414846 O -2.3870272408 2.2466198133 0.0734183395 H -1.9043386042 3.0644326634 -0.0596019693 H -3.1109791002 2.3090468360 0.7517164174 O -0.2943279336 1.0273210331 -1.0429741796 H -0.0689650054 1.4279971616 -1.9155230271 H 0.5054691611 1.0636782819 -0.4765026996 O -3.6575390093 -0.0333750634 0.0910022692 H -4.2717527288 -0.7368903984 -0.2214577566 H -5.8422860337 0.2689026189 1.0422265304 O -1.6091756129 -1.2802111915 -1.2318863198 H -0.7426447046 -1.6130803899 -1.5432904879 H -2.2673493523 -2.0259936160 -1.2372679265 O -2.5618178450 1.0873808971 -2.2338123337 H -2.6765616421 0.5828276938 -3.0802775845 H -2.9472047508 1.9920201481 -2.3583938799 O -1.2352098258 0.3144574886 1.2260423159 H -0.7288897425 1.0876119545 1.5796577741 H -1.0102497479 -0.4850637261 1.7718889119 N -6.8326941682 0.5567644155 1.2340670991 H -7.5447778942 -0.1555571540 1.4944197404 H -6.8446109063 1.4206544426 1.7859539626 H -7.1355210983 1.0143464168 0.3389872115 23 # ORCA AIMD Position Step 219, t=219.00 fs, E_Pot=-756.15123119 Hartree Al -2.1253131882 0.4112570970 -0.4560353899 O -2.3881519257 2.2456865338 0.0696123416 H -1.9064236853 3.0915907374 -0.0502851590 H -3.1168679651 2.3099440642 0.7345381993 O -0.2949761900 1.0319261664 -1.0423475364 H -0.0746365704 1.4268238066 -1.9056549531 H 0.5109008956 1.0614133183 -0.4901448333 O -3.6534618879 -0.0350997592 0.0840665705 H -4.2896612795 -0.7166795074 -0.1833629793 H -5.8050592314 0.2880954216 1.0281422486 O -1.6001559462 -1.2766723752 -1.2313919830 H -0.7299887080 -1.6213963801 -1.5367341908 H -2.2657492178 -2.0050534005 -1.2480372658 O -2.5564210155 1.0880202935 -2.2303234746 H -2.6817391317 0.5924344590 -3.0833203586 H -2.9451759855 1.9911988183 -2.3507961784 O -1.2345617628 0.3097003639 1.2194227238 H -0.7262169026 1.0831227609 1.5881155201 H -1.0312875462 -0.4814669134 1.7819812342 N -6.8451104053 0.5613592655 1.2458036675 H -7.5888562542 -0.1528064443 1.4842750636 H -6.8479451499 1.4109408895 1.7959781941 H -7.1534170540 0.9842215239 0.3280909835 23 # ORCA AIMD Position Step 220, t=220.00 fs, E_Pot=-756.14660100 Hartree Al -2.1269794761 0.4101636039 -0.4561413534 O -2.3895882701 2.2449682518 0.0660166241 H -1.9096992476 3.1198935465 -0.0391793921 H -3.1199878132 2.3153247399 0.7153843141 O -0.2956203341 1.0364751860 -1.0415956334 H -0.0790603754 1.4267658714 -1.8994605645 H 0.5193494798 1.0585791521 -0.5041098800 O -3.6506970531 -0.0371161116 0.0776281218 H -4.3047058594 -0.6975898447 -0.1469704968 H -5.7838477795 0.3056365458 1.0223003965 O -1.5913126104 -1.2732873440 -1.2308488627 H -0.7178611874 -1.6301820319 -1.5303294839 H -2.2609352319 -1.9851575306 -1.2591816002 O -2.5512182921 1.0887978742 -2.2275141052 H -2.6864636978 0.6041849281 -3.0825238681 H -2.9426222877 1.9863362727 -2.3436647380 O -1.2332972610 0.3048541851 1.2134836008 H -0.7272156263 1.0729080964 1.5967358111 H -1.0537552999 -0.4757147589 1.7908931278 N -6.8568805097 0.5659967044 1.2556101947 H -7.6246451914 -0.1484531348 1.4775808068 H -6.8527780773 1.4059912508 1.8207911195 H -7.1726675459 0.9491326802 0.3186389995 23 # ORCA AIMD Position Step 221, t=221.00 fs, E_Pot=-756.14417817 Hartree Al -2.1279866989 0.4092704140 -0.4566718947 O -2.3909263864 2.2450261275 0.0624458890 H -1.9179122408 3.1409557730 -0.0259553590 H -3.1234011986 2.3248108228 0.6968117612 O -0.2962905720 1.0409082522 -1.0405478018 H -0.0818629982 1.4292407261 -1.9002652937 H 0.5309117292 1.0550030510 -0.5177112774 O -3.6490369907 -0.0391533059 0.0717974705 H -4.3209697597 -0.6844316480 -0.1140006511 H -5.7851851956 0.3218450234 1.0264951241 O -1.5823450956 -1.2699278415 -1.2302937509 H -0.7082670067 -1.6384498342 -1.5233165693 H -2.2555911785 -1.9693278548 -1.2708643215 O -2.5461759786 1.0896649926 -2.2253649214 H -2.6905718724 0.6170360869 -3.0785710029 H -2.9401504885 1.9794345746 -2.3367837603 O -1.2314113408 0.2999938090 1.2082211381 H -0.7320210584 1.0573543873 1.6048583811 H -1.0775620555 -0.4696839649 1.7992946278 N -6.8678680420 0.5703348948 1.2633104985 H -7.6481816373 -0.1410471646 1.4749500272 H -6.8601607061 1.4063463722 1.8582760839 H -7.1921702569 0.9117719727 0.3132383658 23 # ORCA AIMD Position Step 222, t=222.00 fs, E_Pot=-756.14530327 Hartree Al -2.1283009919 0.4085814540 -0.4576296370 O -2.3919114753 2.2462000537 0.0587871331 H -1.9323752703 3.1500695834 -0.0110868964 H -3.1300424534 2.3377954190 0.6810637462 O -0.2968972984 1.0452549791 -1.0391968693 H -0.0834610233 1.4341681492 -1.9080405130 H 0.5445691377 1.0505202077 -0.5310100968 O -3.6483666249 -0.0410847367 0.0666029701 H -4.3404548843 -0.6794773587 -0.0849612592 H -5.8106286219 0.3359820577 1.0412916283 O -1.5730669924 -1.2665150344 -1.2297437211 H -0.7021621034 -1.6454919220 -1.5153022160 H -2.2517709450 -1.9596147331 -1.2832310726 O -2.5412274567 1.0905668010 -2.2237711560 H -2.6941321527 0.6291605867 -3.0735122665 H -2.9387534787 1.9733648762 -2.3300032559 O -1.2289804737 0.2950809591 1.2035644791 H -0.7394008699 1.0389493001 1.6127964584 H -1.1026802618 -0.4654503345 1.8079986706 N -6.8781151209 0.5744899766 1.2691241093 H -7.6576451979 -0.1309601673 1.4773865476 H -6.8710002817 1.4082817268 1.9028981185 H -7.2112405659 0.8755243650 0.3131130915 23 # ORCA AIMD Position Step 223, t=223.00 fs, E_Pot=-756.14803616 Hartree Al -2.1279121656 0.4080949480 -0.4590043027 O -2.3925456335 2.2485642249 0.0550722467 H -1.9517736817 3.1469750523 0.0043107008 H -3.1411939697 2.3532383075 0.6688423482 O -0.2972566418 1.0496201199 -1.0377150275 H -0.0849773377 1.4400177102 -1.9194231376 H 0.5584913421 1.0450325825 -0.5445373069 O -3.6487696059 -0.0429969704 0.0620081587 H -4.3613373020 -0.6812670599 -0.0593211640 H -5.8570398006 0.3464622796 1.0660361941 O -1.5635233031 -1.2630807635 -1.2291982546 H -0.6990290397 -1.6511063411 -1.5063911727 H -2.2497272098 -1.9559826770 -1.2962568198 O -2.5363176757 1.0914815274 -2.2226016872 H -2.6973611988 0.6385192014 -3.0699292897 H -2.9393077100 1.9706364115 -2.3231752600 O -1.2261341026 0.2899706167 1.1994291664 H -0.7471824083 1.0215541967 1.6216353487 H -1.1292019312 -0.4644624878 1.8173724947 N -6.8877834166 0.5788280450 1.2735452981 H -7.6534773056 -0.1203435089 1.4861103085 H -6.8859512589 1.4067077173 1.9475921696 H -7.2297450950 0.8441102260 0.3177972150 23 # ORCA AIMD Position Step 224, t=224.00 fs, E_Pot=-756.14897502 Hartree Al -2.1268352870 0.4078030252 -0.4607734549 O -2.3931158296 2.2519215394 0.0514750258 H -1.9724269841 3.1360083550 0.0188178108 H -3.1558423600 2.3696164036 0.6588891564 O -0.2971694777 1.0541320416 -1.0363538489 H -0.0877274731 1.4447465706 -1.9297419606 H 0.5707532153 1.0385201285 -0.5588478680 O -3.6504517127 -0.0451027732 0.0579523485 H -4.3792120645 -0.6860298888 -0.0362689860 H -5.9152461162 0.3507680390 1.0986448287 O -1.5539693551 -1.2597564529 -1.2286489078 H -0.6970061891 -1.6556288409 -1.4970956692 H -2.2478099169 -1.9563094958 -1.3096666251 O -2.5314382621 1.0924502538 -2.2217751585 H -2.7004458809 0.6436923107 -3.0696456889 H -2.9420289324 1.9721177863 -2.3161019709 O -1.2229952915 0.2844633418 1.1957717727 H -0.7532356891 1.0088044081 1.6325913808 H -1.1573276089 -0.4669293080 1.8269422800 N -6.8972928288 0.5837929418 1.2772028202 H -7.6382597963 -0.1127090098 1.5023428737 H -6.9052828554 1.3979970312 1.9860933003 H -7.2480908873 0.8209090785 0.3254356616 23 # ORCA AIMD Position Step 225, t=225.00 fs, E_Pot=-756.14738456 Hartree Al -2.1251086198 0.4076926917 -0.4629057578 O -2.3941023153 2.2558492996 0.0482249597 H -1.9890487099 3.1252726797 0.0311303541 H -3.1715134199 2.3851754460 0.6488108787 O -0.2964998975 1.0588910658 -1.0353233796 H -0.0926955828 1.4468245952 -1.9353350108 H 0.5800777353 1.0310033026 -0.5741383709 O -3.6535712367 -0.0475878554 0.0543796090 H -4.3899286632 -0.6902471974 -0.0153131828 H -5.9688865486 0.3452645112 1.1356404346 O -1.5447320280 -1.2567041572 -1.2280906663 H -0.6936103365 -1.6596951848 -1.4880606230 H -2.2435668085 -1.9575874981 -1.3230082847 O -2.5266401787 1.0935675373 -2.2213183787 H -2.7033510870 0.6445063444 -3.0726747201 H -2.9462702786 1.9765959903 -2.3085696305 O -1.2196122572 0.2784080381 1.1926371858 H -0.7566596414 1.0022201963 1.6460601374 H -1.1872485268 -0.4718266995 1.8354730373 N -6.9075046431 0.5898317717 1.2807290162 H -7.6160454477 -0.1120800181 1.5270500461 H -6.9288545999 1.3811799359 2.0144044311 H -7.2669600499 0.8082725478 0.3337021030 23 # ORCA AIMD Position Step 226, t=226.00 fs, E_Pot=-756.14870029 Hartree Al -2.1227881199 0.4077500053 -0.4653625624 O -2.3959822292 2.2598755034 0.0455050531 H -1.9964777473 3.1234632690 0.0404244115 H -3.1857136581 2.3983612763 0.6363606671 O -0.2952168912 1.0639375738 -1.0347224291 H -0.1002708663 1.4457826594 -1.9348698376 H 0.5862688169 1.0224964056 -0.5900555643 O -3.6581192471 -0.0505069740 0.0512481888 H -4.3916511778 -0.6924065698 0.0035761070 H -5.9987514575 0.3260457358 1.1733197548 O -1.5360589207 -1.2540585873 -1.2275325415 H -0.6868057794 -1.6637846423 -1.4797285694 H -2.2350845610 -1.9573240513 -1.3358126209 O -2.5220180714 1.0949358769 -2.2213607131 H -2.7057693913 0.6420042206 -3.0772140312 H -2.9508289930 1.9815146659 -2.3004598465 O -1.2159384453 0.2717846558 1.1901647798 H -0.7582590171 1.0004330012 1.6610556977 H -1.2189748738 -0.4774823932 1.8414680332 N -6.9195308072 0.5972645367 1.2845945012 H -7.5910402000 -0.1215745029 1.5604816439 H -6.9561749182 1.3579447456 2.0312600775 H -7.2868339319 0.8071039156 0.3409319237 23 # ORCA AIMD Position Step 227, t=227.00 fs, E_Pot=-756.15531343 Hartree Al -2.1199484904 0.4079622153 -0.4680919262 O -2.3989843721 2.2637960566 0.0433978588 H -1.9923549255 3.1342411618 0.0464526765 H -3.1970135099 2.4081928753 0.6203929708 O -0.2934022954 1.0692282937 -1.0345131481 H -0.1101810316 1.4423324145 -1.9297191084 H 0.5902109723 1.0129992942 -0.6057124603 O -3.6638638633 -0.0537387293 0.0485329096 H -4.3856010317 -0.6936240658 0.0200669405 H -5.9972522727 0.2927878438 1.2098321197 O -1.5280370331 -1.2519100367 -1.2270042463 H -0.6759852794 -1.6677492483 -1.4721051311 H -2.2218753044 -1.9544353314 -1.3477295269 O -2.5176819835 1.0966146242 -2.2220658194 H -2.7072611057 0.6378591794 -3.0806352914 H -2.9545112053 1.9842759174 -2.2918658629 O -1.2118868881 0.2647161585 1.1885340821 H -0.7599291825 1.0001287000 1.6755508978 H -1.2521761027 -0.4823326290 1.8437855766 N -6.9337626083 0.6058900992 1.2889185424 H -7.5661672830 -0.1416789279 1.6013873502 H -6.9864462680 1.3324746274 2.0382602837 H -7.3076079967 0.8167630665 0.3467985755 23 # ORCA AIMD Position Step 228, t=228.00 fs, E_Pot=-756.15917134 Hartree Al -2.1166808724 0.4083178385 -0.4710289791 O -2.4029588328 2.2678505496 0.0418746754 H -1.9786417437 3.1531163932 0.0493713794 H -3.2055721471 2.4145163877 0.6012123436 O -0.2912229193 1.0746467842 -1.0345257484 H -0.1215951622 1.4381617743 -1.9235853459 H 0.5934988437 1.0025022182 -0.6199776916 O -3.6703756671 -0.0570047066 0.0462111665 H -4.3756789532 -0.6973407563 0.0337262478 H -5.9765604093 0.2521427860 1.2450550214 O -1.5205636546 -1.2502911317 -1.2265482071 H -0.6622169983 -1.6707020320 -1.4647447686 H -2.2051416464 -1.9495409410 -1.3586632345 O -2.5137100974 1.0985939434 -2.2235445320 H -2.7074993566 0.6336390095 -3.0807832602 H -2.9566517002 1.9833710547 -2.2831120672 O -1.2073990355 0.2573968779 1.1878670918 H -0.7635338334 0.9978446525 1.6874946772 H -1.2862563983 -0.4855094919 1.8421199873 N -6.9493179002 0.6146903292 1.2935270610 H -7.5422835679 -0.1692115402 1.6464789739 H -7.0187214160 1.3109162573 2.0397767306 H -7.3286759270 0.8352671087 0.3522056310 23 # ORCA AIMD Position Step 229, t=229.00 fs, E_Pot=-756.15665108 Hartree Al -2.1130736226 0.4088080008 -0.4741116456 O -2.4074895385 2.2725129730 0.0408090503 H -1.9600483716 3.1710749587 0.0495566543 H -3.2131458571 2.4180301158 0.5803425577 O -0.2888584901 1.0800631718 -1.0345177291 H -0.1334598740 1.4352965135 -1.9210807254 H 0.5977320444 0.9909934255 -0.6319817402 O -3.6771775909 -0.0599768686 0.0442433947 H -4.3666268201 -0.7078639588 0.0443034414 H -5.9555133046 0.2142012631 1.2785296850 O -1.5133746559 -1.2491623544 -1.2261989421 H -0.6475275829 -1.6713838538 -1.4569672924 H -2.1873631119 -1.9446625299 -1.3688617077 O -2.5101009790 1.1008036950 -2.2258044753 H -2.7064676004 0.6302379822 -3.0768976757 H -2.9573981157 1.9789304541 -2.2746632989 O -1.2024693384 0.2499844177 1.1881560817 H -0.7700661980 0.9914301930 1.6957836576 H -1.3206749605 -0.4870876495 1.8371430946 N -6.9649628703 0.6222542880 1.2982440653 H -7.5188130137 -0.1983277253 1.6910255355 H -7.0521902879 1.2996918799 2.0416704090 H -7.3493186415 0.8598413438 0.3586570223 23 # ORCA AIMD Position Step 230, t=230.00 fs, E_Pot=-756.15265358 Hartree Al -2.1092011370 0.4094267674 -0.4772879353 O -2.4121053133 2.2781616333 0.0400195706 H -1.9413601460 3.1801862372 0.0475316546 H -3.2224408082 2.4200048444 0.5599006594 O -0.2864238223 1.0853942518 -1.0342959150 H -0.1449189152 1.4351305446 -1.9253956436 H 0.6037407265 0.9785399579 -0.6415144751 O -3.6839483676 -0.0624397892 0.0425769584 H -4.3610856777 -0.7278445071 0.0517656878 H -5.9472602319 0.1874257940 1.3089610723 O -1.5061655115 -1.2484332094 -1.2259697415 H -0.6338255376 -1.6687113599 -1.4481789785 H -2.1713376250 -1.9423395635 -1.3788055977 O -2.5067702533 1.1031388913 -2.2287457596 H -2.7045268069 0.6276502217 -3.0698748987 H -2.9576773332 1.9725957231 -2.2670350254 O -1.1971488576 0.2425407252 1.1892567286 H -0.7793455863 0.9806994615 1.7007035754 H -1.3551267478 -0.4879079727 1.8302614807 N -6.9798886711 0.6274735120 1.3031088845 H -7.4953163989 -0.2228822620 1.7301837630 H -7.0861746207 1.3027157637 2.0482868162 H -7.3689394711 0.8874905375 0.3675379661 23 # ORCA AIMD Position Step 231, t=231.00 fs, E_Pot=-756.15146484 Hartree Al -2.1051292865 0.4101690744 -0.4805118418 O -2.4164527907 2.2849230390 0.0393355671 H -1.9258850030 3.1763821990 0.0439321561 H -3.2357811086 2.4218425787 0.5416606071 O -0.2839317981 1.0906373537 -1.0338336614 H -0.1555531580 1.4376683705 -1.9363265473 H 0.6112030418 0.9653885685 -0.6491190472 O -3.6906389436 -0.0644101967 0.0411617111 H -4.3576413120 -0.7562578987 0.0561352275 H -5.9576179375 0.1771093133 1.3347315626 O -1.4987384721 -1.2480192836 -1.2258568461 H -0.6220819687 -1.6622064702 -1.4381091271 H -2.1589229840 -1.9443563467 -1.3889177640 O -2.5035818272 1.1054955328 -2.2321883966 H -2.7023627250 0.6250805934 -3.0619536145 H -2.9588704475 1.9668191688 -2.2607252313 O -1.1915414478 0.2350144693 1.1909253663 H -0.7901237358 0.9674092921 1.7039096307 H -1.3895164407 -0.4890627559 1.8231120591 N -6.9937502011 0.6299216593 1.3084747193 H -7.4725434326 -0.2383446983 1.7601643714 H -7.1197641802 1.3191210625 2.0596128078 H -7.3871174748 0.9153384664 0.3796420243 23 # ORCA AIMD Position Step 232, t=232.00 fs, E_Pot=-756.15320262 Hartree Al -2.1009176070 0.4110287285 -0.4837390796 O -2.4204134788 2.2926496544 0.0386578288 H -1.9148898866 3.1599846511 0.0394704049 H -3.2536637670 2.4246920293 0.5262209295 O -0.2813185087 1.0958527719 -1.0332825459 H -0.1652761064 1.4416043758 -1.9503006668 H 0.6188574610 0.9520002230 -0.6558516964 O -3.6973912063 -0.0660946565 0.0399607904 H -4.3519930384 -0.7889393060 0.0574056953 H -5.9869368374 0.1857216637 1.3542727613 O -1.4911034211 -1.2478975495 -1.2258536760 H -0.6120372645 -1.6521655816 -1.4268815235 H -2.1500890760 -1.9507181853 -1.3992607994 O -2.5004035291 1.1078088420 -2.2359206613 H -2.7008028565 0.6213849901 -3.0558805771 H -2.9622344384 1.9637387011 -2.2561724793 O -1.1857976144 0.2272595964 1.1928800537 H -0.8005066322 0.9546285429 1.7079897903 H -1.4237543680 -0.4912457350 1.8169721403 N -7.0065046006 0.6298335856 1.3149040662 H -7.4525928105 -0.2426050788 1.7788061112 H -7.1515497349 1.3437067337 2.0715569044 H -7.4035768190 0.9407791717 0.3950403763 23 # ORCA AIMD Position Step 233, t=233.00 fs, E_Pot=-756.15577413 Hartree Al -2.0966338511 0.4119961641 -0.4869218126 O -2.4241655081 2.3009297910 0.0379791546 H -1.9072323306 3.1357026705 0.0348689100 H -3.2740739249 2.4292789566 0.5127439774 O -0.2785057448 1.1011146685 -1.0328702739 H -0.1740417163 1.4451555447 -1.9624217778 H 0.6251711845 0.9389598106 -0.6628521809 O -3.7043521436 -0.0677400866 0.0389418415 H -4.3396794034 -0.8209202610 0.0556036548 H -6.0305782678 0.2129867611 1.3663504003 O -1.4834729310 -1.2481117940 -1.2259604815 H -0.6022888314 -1.6396028283 -1.4149581085 H -2.1429422842 -1.9596113629 -1.4094436497 O -2.4971628368 1.1100803625 -2.2397771113 H -2.7005300302 0.6157708206 -3.0536861479 H -2.9682872642 1.9640425018 -2.2537336363 O -1.1800734638 0.2190996340 1.1948904377 H -0.8088001839 0.9453040927 1.7154634173 H -1.4575386468 -0.4942751725 1.8123373333 N -7.0183616737 0.6279212822 1.3228910099 H -7.4387193848 -0.2364328981 1.7859418721 H -7.1799023079 1.3696954649 2.0789915434 H -7.4181876239 0.9616261117 0.4131772182 23 # ORCA AIMD Position Step 234, t=234.00 fs, E_Pot=-756.15678663 Hartree Al -2.0923463916 0.4130605739 -0.4900140029 O -2.4281271031 2.3091481017 0.0373442854 H -1.8994186865 3.1117398634 0.0307842085 H -3.2934460999 2.4360502487 0.4996339166 O -0.2754548765 1.1064713779 -1.0327783943 H -0.1816685877 1.4469599145 -1.9688242723 H 0.6290595695 0.9268066475 -0.6709517207 O -3.7115492033 -0.0694974880 0.0380667243 H -4.3182359705 -0.8487384635 0.0509042736 H -6.0781753428 0.2555834797 1.3703780201 O -1.4761438053 -1.2487278317 -1.2261829460 H -0.5909342547 -1.6258779786 -1.4029243524 H -2.1347704473 -1.9684622169 -1.4188454549 O -2.4938752319 1.1123649434 -2.2437049225 H -2.7018033276 0.6084152372 -3.0556603241 H -2.9765426777 1.9665857386 -2.2536821791 O -1.1744742310 0.2104279866 1.1968594363 H -0.8144186694 0.9404936619 1.7275092221 H -1.4902775657 -0.4971251131 1.8089155675 N -7.0298548957 0.6252110465 1.3326440457 H -7.4348321201 -0.2235671183 1.7834810481 H -7.2035112682 1.3913044610 2.0784117728 H -7.4310038021 0.9762717273 0.4330589272 23 # ORCA AIMD Position Step 235, t=235.00 fs, E_Pot=-756.15674451 Hartree Al -2.0881193619 0.4142128678 -0.4929751726 O -2.4327608449 2.3166709074 0.0367890231 H -1.8870544525 3.0968082782 0.0277502890 H -3.3084330413 2.4454167768 0.4855411716 O -0.2721935668 1.1119292060 -1.0330689110 H -0.1878266884 1.4465795942 -1.9680953304 H 0.6303668078 0.9158760677 -0.6804440704 O -3.7188618630 -0.0713601509 0.0372883178 H -4.2877982825 -0.8715608658 0.0436448622 H -6.1132129887 0.3071874700 1.3665874370 O -1.4693449124 -1.2497853863 -1.2265270498 H -0.5765672141 -1.6121709367 -1.3912311275 H -2.1233068821 -1.9752430599 -1.4269534078 O -2.4906275389 1.1147261790 -2.2477732719 H -2.7043789058 0.6005470798 -3.0602577529 H -2.9857884207 1.9690372461 -2.2562019652 O -1.1690237222 0.2012775019 1.1988437731 H -0.8181868079 0.9385659083 1.7433029584 H -1.5212022412 -0.4984161009 1.8059994464 N -7.0419110598 0.6229029133 1.3440396010 H -7.4446801482 -0.2102156925 1.7750255800 H -7.2217902371 1.4050685034 2.0689684274 H -7.4423727786 0.9838514979 0.4532620692 23 # ORCA AIMD Position Step 236, t=236.00 fs, E_Pot=-756.16048277 Hartree Al -2.0840134173 0.4154476459 -0.4957691399 O -2.4382726748 2.3231525274 0.0362962088 H -1.8681530976 3.0950993410 0.0261987021 H -3.3173575615 2.4579035605 0.4700655786 O -0.2688171349 1.1174476176 -1.0336617730 H -0.1920975423 1.4446053083 -1.9616613928 H 0.6299454223 0.9062301777 -0.6910588469 O -3.7260491992 -0.0731609699 0.0365566136 H -4.2506643200 -0.8912797763 0.0342416029 H -6.1186719274 0.3609546399 1.3557075731 O -1.4631331988 -1.2512713192 -1.2269936279 H -0.5591780695 -1.5990812907 -1.3800342700 H -2.1075608268 -1.9793166933 -1.4336111759 O -2.4875311158 1.1171945522 -2.2521158534 H -2.7076829409 0.5938939544 -3.0650153859 H -2.9946908623 1.9690717080 -2.2613533349 O -1.1636890032 0.1918043203 1.2009888968 H -0.8217399614 0.9361494133 1.7605563614 H -1.5495890494 -0.4970497617 1.8029543871 N -7.0555141872 0.6220092883 1.3567341865 H -7.4704361526 -0.2030529044 1.7645919697 H -7.2350884539 1.4102836832 2.0524592277 H -7.4530217485 0.9843307152 0.4718980108 23 # ORCA AIMD Position Step 237, t=237.00 fs, E_Pot=-756.16743197 Hartree Al -2.0800902344 0.4167624921 -0.4983598538 O -2.4444065630 2.3286943437 0.0357832122 H -1.8456049499 3.1035260395 0.0264994224 H -3.3208501894 2.4741593682 0.4539657008 O -0.2654699486 1.1229385662 -1.0343504835 H -0.1940606074 1.4424732241 -1.9533781722 H 0.6293577565 0.8976964606 -0.7020944987 O -3.7328131942 -0.0746260040 0.0358299795 H -4.2102161908 -0.9116296227 0.0230830166 H -6.0916376581 0.4139081418 1.3386054207 O -1.4573797956 -1.2531038305 -1.2275696502 H -0.5403716705 -1.5866017227 -1.3692289680 H -2.0880950905 -1.9816856955 -1.4391159178 O -2.4846762540 1.1197487482 -2.2568472468 H -2.7110861124 0.5899078566 -3.0677593570 H -3.0023391058 1.9653687594 -2.2690269713 O -1.1584337985 0.1822221000 1.2034272183 H -0.8265846440 0.9299355033 1.7767038676 H -1.5749631571 -0.4926609318 1.7995527786 N -7.0707386024 0.6227740431 1.3703066360 H -7.5109668510 -0.2058048568 1.7547757529 H -7.2447843787 1.4092155550 2.0331098809 H -7.4640179244 0.9784747944 0.4867272036 23 # ORCA AIMD Position Step 238, t=238.00 fs, E_Pot=-756.17001327 Hartree Al -2.0764055531 0.4181590095 -0.5007162892 O -2.4505720577 2.3336668616 0.0351246974 H -1.8255110536 3.1147172565 0.0288929344 H -3.3215567886 2.4948855358 0.4388357360 O -0.2622959870 1.1282964026 -1.0348733426 H -0.1934147345 1.4419355436 -1.9480937515 H 0.6302401236 0.8899910031 -0.7127203369 O -3.7389149818 -0.0755105033 0.0350806707 H -4.1692314416 -0.9360799575 0.0104590179 H -6.0483388539 0.4664967779 1.3169518950 O -1.4518263103 -1.2551334799 -1.2282216409 H -0.5226352426 -1.5744050861 -1.3586034561 H -2.0667255504 -1.9846886061 -1.4441708360 O -2.4820941626 1.1223264500 -2.2620112978 H -2.7141489418 0.5891396105 -3.0675086560 H -3.0085813707 1.9581093451 -2.2789372334 O -1.1532431845 0.1727124851 1.2062075065 H -0.8334352199 0.9181273274 1.7899857824 H -1.5973143898 -0.4857812755 1.7960749294 N -7.0864777193 0.6245780799 1.3842778194 H -7.5613001310 -0.2168940201 1.7458345791 H -7.2531377615 1.4068565626 2.0169617809 H -7.4764060438 0.9675367075 0.4958940665 23 # ORCA AIMD Position Step 239, t=239.00 fs, E_Pot=-756.16708196 Hartree Al -2.0729976323 0.4196439571 -0.5028192146 O -2.4561720879 2.3384274045 0.0342030975 H -1.8134900718 3.1219112172 0.0333936398 H -3.3228209176 2.5206748408 0.4263494594 O -0.2593789155 1.1334496621 -1.0350419678 H -0.1900977114 1.4442412844 -1.9492834337 H 0.6335813028 0.8829032432 -0.7223192600 O -3.7442678757 -0.0757594385 0.0342879942 H -4.1285507815 -0.9653183884 -0.0033765953 H -6.0095921992 0.5183450024 1.2934692339 O -1.4461946876 -1.2571816606 -1.2289021504 H -0.5081726736 -1.5622062598 -1.3479939280 H -2.0456375540 -1.9910798232 -1.4496418597 O -2.4797434067 1.1248524796 -2.2675727732 H -2.7167505072 0.5909995682 -3.0647843390 H -3.0140485575 1.9488611442 -2.2906766191 O -1.1481254883 0.1633544280 1.2092774762 H -0.8420088706 0.9010137393 1.8000113868 H -1.6171540005 -0.4776529530 1.7931563571 N -7.1014981271 0.6265018446 1.3980945254 H -7.6142761174 -0.2307514152 1.7366585151 H -7.2627011759 1.4092962174 2.0101872429 H -7.4906666407 0.9527408182 0.4990008086 23 # ORCA AIMD Position Step 240, t=240.00 fs, E_Pot=-756.16308657 Hartree Al -2.0698891087 0.4212270311 -0.5046602579 O -2.4608695142 2.3431809774 0.0329663289 H -1.8124161065 3.1215139367 0.0397791407 H -3.3267239940 2.5516534611 0.4173637817 O -0.2567087744 1.1383930496 -1.0348574754 H -0.1843542541 1.4494534033 -1.9569926819 H 0.6392510039 0.8764758563 -0.7306850036 O -3.7489146762 -0.0755618152 0.0334238907 H -4.0872736556 -0.9962981394 -0.0180311140 H -5.9895528596 0.5672452889 1.2710755396 O -1.4403178179 -1.2591120364 -1.2295705326 H -0.4979866563 -1.5500201836 -1.3373837690 H -2.0262296536 -2.0026649157 -1.4561407674 O -2.4775309038 1.1272692963 -2.2734320333 H -2.7190782248 0.5939115700 -3.0613680553 H -3.0198457272 1.9399540246 -2.3037748237 O -1.1431180102 0.1541039691 1.2125016684 H -0.8511375402 0.8808611196 1.8078120991 H -1.6353107762 -0.4698093891 1.7914712748 N -7.1151665722 0.6279073120 1.4112445316 H -7.6628916046 -0.2412429088 1.7263594678 H -7.2754432950 1.4203194924 2.0162661393 H -7.5064791180 0.9350282384 0.4976439810 23 # ORCA AIMD Position Step 241, t=241.00 fs, E_Pot=-756.16061526 Hartree Al -2.0670963772 0.4229170248 -0.5062371597 O -2.4647067469 2.3479676011 0.0314580682 H -1.8217837250 3.1135935222 0.0476593160 H -3.3327409137 2.5870617131 0.4114000719 O -0.2541914891 1.1431776861 -1.0345112714 H -0.1767130266 1.4564831352 -1.9678566759 H 0.6460699500 0.8710410680 -0.7379727842 O -3.7529233753 -0.0752446325 0.0324442957 H -4.0441362649 -1.0238425428 -0.0328934017 H -5.9948403770 0.6102120571 1.2522780057 O -1.4342202770 -1.2608939806 -1.2302150578 H -0.4915134288 -1.5382296904 -1.3269126096 H -2.0083391790 -2.0192178530 -1.4636692228 O -2.4753599073 1.1295632891 -2.2794633467 H -2.7214699973 0.5958374548 -3.0595666881 H -3.0269759146 1.9335068769 -2.3177364127 O -1.1382910989 0.1448194651 1.2157082146 H -0.8591341010 0.8611857173 1.8154032261 H -1.6525577509 -0.4635708090 1.7913606102 N -7.1274189681 0.6287377022 1.4234222495 H -7.7017442259 -0.2441738046 1.7150372707 H -7.2921333034 1.4384797880 2.0339260281 H -7.5229990460 0.9152412858 0.4948901219 23 # ORCA AIMD Position Step 242, t=242.00 fs, E_Pot=-756.15965703 Hartree Al -2.0646367577 0.4247193641 -0.5075503254 O -2.4680748013 2.3526739923 0.0297952428 H -1.8377271327 3.1017100890 0.0565906425 H -3.3381448375 2.6251264976 0.4069128228 O -0.2516933047 1.1478706724 -1.0342721054 H -0.1678748154 1.4637835042 -1.9771187597 H 0.6523538112 0.8670880511 -0.7444689997 O -3.7563030105 -0.0751093938 0.0312940645 H -3.9986819343 -1.0432384687 -0.0472402194 H -6.0265338935 0.6443285114 1.2390250744 O -1.4281008120 -1.2626066414 -1.2308580201 H -0.4868329002 -1.5274817705 -1.3168139343 H -1.9904378789 -2.0384968903 -1.4715964649 O -2.4731870373 1.1317720445 -2.2855741030 H -2.7241355754 0.5950839749 -3.0611319984 H -3.0357222620 1.9304700792 -2.3320595081 O -1.1337361321 0.1353343701 1.2187619849 H -0.8643992673 0.8453703013 1.8247953481 H -1.6692466376 -0.4596458236 1.7925805324 N -7.1385210214 0.6294408688 1.4345496457 H -7.7275188954 -0.2381625750 1.7037651240 H -7.3124474337 1.4578687923 2.0580788285 H -7.5393810048 0.8944451082 0.4940808805 23 # ORCA AIMD Position Step 243, t=243.00 fs, E_Pot=-756.15960868 Hartree Al -2.0625318586 0.4266364672 -0.5086012749 O -2.4715574153 2.3570603687 0.0281080025 H -1.8537170350 3.0920917231 0.0662130380 H -3.3397755042 2.6634219131 0.4021060317 O -0.2490954999 1.1525196545 -1.0343590963 H -0.1585667907 1.4701166285 -1.9809261746 H 0.6566403585 0.8650380995 -0.7503260683 O -3.7589819857 -0.0753184561 0.0299193892 H -3.9515823310 -1.0520913793 -0.0604347237 H -6.0809248750 0.6672381359 1.2325465838 O -1.4222243729 -1.2643837071 -1.2315413863 H -0.4814304354 -1.5184427840 -1.3073064958 H -1.9706169042 -2.0573569517 -1.4789907243 O -2.4710559363 1.1339609978 -2.2917597501 H -2.7268867964 0.5910553819 -3.0663126479 H -3.0453679624 1.9302302051 -2.3462517685 O -1.1295342152 0.1255558499 1.2216405296 H -0.8660802303 0.8350255792 1.8367313106 H -1.6851520817 -0.4580115878 1.7943238539 N -7.1489254641 0.6306710924 1.4446771361 H -7.7390990313 -0.2246791627 1.6943380578 H -7.3355370374 1.4716763356 2.0827212945 H -7.5552480810 0.8740890149 0.4976700241 23 # ORCA AIMD Position Step 244, t=244.00 fs, E_Pot=-756.15919779 Hartree Al -2.0608038433 0.4286706342 -0.5093932347 O -2.4756699027 2.3608862301 0.0264857371 H -1.8629273168 3.0909745447 0.0762961601 H -3.3358639684 2.6995382953 0.3957355774 O -0.2463372424 1.1571362063 -1.0348655823 H -0.1494071978 1.4750187965 -1.9777282851 H 0.6582453911 0.8650570268 -0.7553928188 O -3.7608298145 -0.0758484302 0.0282808329 H -3.9043854393 -1.0511140440 -0.0721027596 H -6.1484638582 0.6775491233 1.2328726868 O -1.4167808644 -1.2663456509 -1.2323057100 H -0.4733864748 -1.5114735582 -1.2984823380 H -1.9476292999 -2.0731529396 -1.4850581732 O -2.4690829021 1.1361819534 -2.2981133270 H -2.7290772389 0.5844708807 -3.0736778594 H -3.0544760584 1.9310544291 -2.3598597637 O -1.1257276397 0.1155270351 1.2244590107 H -0.8643760703 0.8291659570 1.8499971877 H -1.6996098170 -0.4581225934 1.7955252244 N -7.1592967641 0.6330419869 1.4539204589 H -7.7375691414 -0.2078110898 1.6890220594 H -7.3604905183 1.4750808989 2.1032018027 H -7.5709407651 0.8559305951 0.5065614337 23 # ORCA AIMD Position Step 245, t=245.00 fs, E_Pot=-756.15677430 Hartree Al -2.0594717136 0.4308281177 -0.5099319524 O -2.4805729968 2.3641381388 0.0249639424 H -1.8619900413 3.1003888306 0.0865418452 H -3.3268750846 2.7317191717 0.3874853349 O -0.2434343790 1.1616967282 -1.0357364514 H -0.1408005627 1.4789440358 -1.9687009876 H 0.6575192052 0.8669600036 -0.7591716401 O -3.7616966732 -0.0764966251 0.0263617911 H -3.8590062522 -1.0440348818 -0.0822330881 H -6.2120666813 0.6752094925 1.2380652731 O -1.4117850092 -1.2685551985 -1.2331738149 H -0.4623469993 -1.5064052242 -1.2902556163 H -1.9214365053 -2.0846927041 -1.4894526137 O -2.4674009423 1.1384448523 -2.3047783900 H -2.7298279610 0.5768782043 -3.0808826811 H -3.0615425155 1.9310376148 -2.3725191658 O -1.1223152136 0.1053972473 1.2274097168 H -0.8602385613 0.8249430920 1.8620123184 H -1.7118641183 -0.4592977350 1.7952719172 N -7.1706394779 0.6370035956 1.4624816044 H -7.7260218349 -0.1937589893 1.6902926636 H -7.3865422515 1.4663312669 2.1171328473 H -7.5875202044 0.8417862233 0.5199947468 23 # ORCA AIMD Position Step 246, t=246.00 fs, E_Pot=-756.15498656 Hartree Al -2.0585467221 0.4331228191 -0.5102267826 O -2.4859671819 2.3671288830 0.0235414678 H -1.8528594198 3.1162291593 0.0963014781 H -3.3153674446 2.7592595928 0.3779431448 O -0.2404709180 1.1661508027 -1.0367861433 H -0.1328742675 1.4831499552 -1.9573685756 H 0.6556985138 0.8702621055 -0.7609154632 O -3.7614547721 -0.0769485810 0.0241676797 H -3.8171550545 -1.0364860391 -0.0911384626 H -6.2498505533 0.6613873184 1.2443242600 O -1.4070626880 -1.2709969710 -1.2341413523 H -0.4496382596 -1.5025648741 -1.2824036824 H -1.8932230826 -2.0925628789 -1.4923899528 O -2.4660979359 1.1407149047 -2.3118809686 H -2.7283817077 0.5698413434 -3.0858038784 H -3.0656308064 1.9289793117 -2.3840139032 O -1.1192654700 0.0953360811 1.2306612454 H -0.8547697134 0.8192314592 1.8701603166 H -1.7214351328 -0.4610908110 1.7931353237 N -7.1841908416 0.6427688044 1.4706293456 H -7.7086607535 -0.1894192720 1.7004013263 H -7.4131897371 1.4468228485 2.1246191554 H -7.6064671044 0.8331661222 0.5360053255 23 # ORCA AIMD Position Step 247, t=247.00 fs, E_Pot=-756.15854234 Hartree Al -2.0580315616 0.4355719244 -0.5102906360 O -2.4912715673 2.3703122566 0.0221989165 H -1.8406788040 3.1310592432 0.1046163223 H -3.3051646255 2.7824604634 0.3682994919 O -0.2375717668 1.1704273078 -1.0377592972 H -0.1255173144 1.4892888484 -1.9484005399 H 0.6544032612 0.8743587229 -0.7598397674 O -3.7600240524 -0.0769156516 0.0217163431 H -3.7800342093 -1.0337402707 -0.0991993373 H -6.2491002084 0.6376485228 1.2490613319 O -1.4023316853 -1.2735738080 -1.2351736850 H -0.4374988240 -1.4990354301 -1.2746803592 H -1.8650824062 -2.0988542605 -1.4945716025 O -2.4651813067 1.1429209166 -2.3194635548 H -2.7243764972 0.5642967065 -3.0873809931 H -3.0667171615 1.9248554064 -2.3942975220 O -1.1165390443 0.0854817290 1.2342762381 H -0.8487423206 0.8099388559 1.8728676366 H -1.7283249456 -0.4635029279 1.7893233868 N -7.2005445329 0.6501968537 1.4784504387 H -7.6890318927 -0.1995609672 1.7206024431 H -7.4403057486 1.4209578245 2.1283383794 H -7.6291102042 0.8309197657 0.5522282489 23 # ORCA AIMD Position Step 248, t=248.00 fs, E_Pot=-756.16301203 Hartree Al -2.0579185319 0.4381868173 -0.5101415637 O -2.4959134631 2.3740376205 0.0209153996 H -1.8304208589 3.1382950299 0.1105641451 H -3.2999470641 2.8020888542 0.3597972484 O -0.2348549635 1.1744535119 -1.0384450745 H -0.1185576854 1.4986260574 -1.9454503398 H 0.6548978591 0.8787906208 -0.7554401853 O -3.7573834700 -0.0763091450 0.0190238845 H -3.7483983253 -1.0378995242 -0.1064783307 H -6.2198574387 0.6062360181 1.2542920902 O -1.3973323722 -1.2761372102 -1.2362161836 H -0.4279453729 -1.4949881942 -1.2669240656 H -1.8393835457 -2.1062219467 -1.4968900650 O -2.4645710727 1.1449715344 -2.3274397094 H -2.7179915457 0.5602270227 -3.0859951041 H -3.0657228663 1.9198316868 -2.4034847173 O -1.1141102849 0.0759247501 1.2381697222 H -0.8423569917 0.7967181806 1.8701764217 H -1.7330288196 -0.4669665804 1.7846374983 N -7.2187741748 0.6585749149 1.4855940573 H -7.6683784465 -0.2235714953 1.7501644718 H -7.4682429314 1.3957902754 2.1334566610 H -7.6560466178 0.8349672679 0.5667067786 23 # ORCA AIMD Position Step 249, t=249.00 fs, E_Pot=-756.16338083 Hartree Al -2.0581852393 0.4409766885 -0.5098039117 O -2.4995632163 2.3784723137 0.0196851757 H -1.8249861118 3.1344652879 0.1136041421 H -3.3016504867 2.8186468260 0.3530556406 O -0.2323695530 1.1782041603 -1.0387950095 H -0.1119562548 1.5112843905 -1.9490369179 H 0.6574665575 0.8834853316 -0.7477591840 O -3.7535509956 -0.0753002448 0.0160863687 H -3.7227259214 -1.0468866405 -0.1125769088 H -6.1845021164 0.5711661171 1.2641081093 O -1.3919214543 -1.2785691135 -1.2372237543 H -0.4218581092 -1.4899035332 -1.2590657873 H -1.8178123852 -2.1165127119 -1.4999964297 O -2.4641200691 1.1467913138 -2.3356290491 H -2.7098963250 0.5566802817 -3.0833379917 H -3.0641916131 1.9157775488 -2.4118629608 O -1.1119726847 0.0666583440 1.2421349710 H -0.8351798273 0.7810025134 1.8637913462 H -1.7363577757 -0.4721307137 1.7802109437 N -7.2372651040 0.6666628776 1.4915699343 H -7.6457268624 -0.2547753753 1.7861042438 H -7.4976391414 1.3788236104 2.1460952420 H -7.6869638944 0.8442586682 0.5785923830 23 # ORCA AIMD Position Step 250, t=250.00 fs, E_Pot=-756.16114928 Hartree Al -2.0587996029 0.4439516549 -0.5093055860 O -2.5022319545 2.3836165056 0.0185263981 H -1.8245856588 3.1197539151 0.1137249447 H -3.3096436055 2.8318001306 0.3477375404 O -0.2300751713 1.1817182288 -1.0389394367 H -0.1058875080 1.5260995801 -1.9562525144 H 0.6612817922 0.8888176915 -0.7374210988 O -3.7485520020 -0.0742107136 0.0128823283 H -3.7034168275 -1.0561287426 -0.1168389034 H -6.1611987501 0.5374001845 1.2808646779 O -1.3861183836 -1.2808559588 -1.2381882801 H -0.4186079665 -1.4836694855 -1.2511052458 H -1.8007349923 -2.1296119119 -1.5039265236 O -2.4636675788 1.1483533326 -2.3438222639 H -2.7010166498 0.5522117870 -3.0817530050 H -3.0636206901 1.9143635218 -2.4198364715 O -1.1101477770 0.0575695985 1.2459073313 H -0.8262997204 0.7654183379 1.8565587280 H -1.7390465547 -0.4795046677 1.7771153940 N -7.2548685214 0.6732824134 1.4962274903 H -7.6198937675 -0.2838247097 1.8241753778 H -7.5283737820 1.3738534651 2.1696839573 H -7.7208191144 0.8570746219 0.5883311428 23 # ORCA AIMD Position Step 251, t=251.00 fs, E_Pot=-756.15880478 Hartree Al -2.0597282874 0.4471200949 -0.5086752847 O -2.5042363470 2.3893059521 0.0174647039 H -1.8267268387 3.0977634750 0.1114653833 H -3.3212242997 2.8404849064 0.3427998705 O -0.2278788751 1.1850684701 -1.0390881863 H -0.1006236747 1.5412144103 -1.9625362691 H 0.6648381631 0.8954387378 -0.7254322952 O -3.7424098002 -0.0733438664 0.0093921442 H -3.6908052851 -1.0612309158 -0.1186974496 H -6.1597966360 0.5094571883 1.3046282079 O -1.3800861425 -1.2830892355 -1.2391403513 H -0.4163307634 -1.4765449807 -1.2430827791 H -1.7873173117 -2.1434300620 -1.5080874940 O -2.4631004360 1.1496853908 -2.3518429612 H -2.6922189095 0.5456284081 -3.0832697338 H -3.0647942085 1.9162032395 -2.4278301511 O -1.1086813437 0.0484992144 1.2492431745 H -0.8147418725 0.7526584861 1.8514621454 H -1.7414066715 -0.4891510333 1.7760602163 N -7.2711220170 0.6778554953 1.4999219278 H -7.5910968143 -0.3027785848 1.8602149931 H -7.5585717706 1.3785493472 2.2021540199 H -7.7561171312 0.8714104606 0.5972869927 23 # ORCA AIMD Position Step 252, t=252.00 fs, E_Pot=-756.15774208 Hartree Al -2.0609380893 0.4504851575 -0.5079415431 O -2.5060804723 2.3952054044 0.0165004773 H -1.8266243191 3.0747983804 0.1078436169 H -3.3330185988 2.8436473276 0.3371153939 O -0.2256957339 1.1883206332 -1.0394077553 H -0.0963417583 1.5549247515 -1.9639596638 H 0.6666751280 0.9039904677 -0.7128580804 O -3.7351563832 -0.0728657393 0.0056153760 H -3.6850382088 -1.0598853778 -0.1179278797 H -6.1835174310 0.4908709910 1.3339230885 O -1.3740503449 -1.2854010715 -1.2401279656 H -0.4126931922 -1.4690182335 -1.2350569842 H -1.7761753870 -2.1550189084 -1.5115994724 O -2.4623941489 1.1508436714 -2.3596027106 H -2.6840048291 0.5367989588 -3.0886282349 H -3.0674288741 1.9204333157 -2.4362181401 O -1.1076180775 0.0393420617 1.2520075471 H -0.8001106117 0.7439370373 1.8502797447 H -1.7431307529 -0.5005349678 1.7772446146 N -7.2860410600 0.6804169043 1.5033385990 H -7.5612191673 -0.3070953295 1.8910271825 H -7.5850506626 1.3864933543 2.2371179001 H -7.7911509793 0.8852563477 0.6072244995 23 # ORCA AIMD Position Step 253, t=253.00 fs, E_Pot=-756.15871764 Hartree Al -2.0623955710 0.4540420981 -0.5071327739 O -2.5082529443 2.4008919916 0.0155937875 H -1.8190192835 3.0577129384 0.1040669943 H -3.3423449831 2.8409964089 0.3300255576 O -0.2234979456 1.1915065943 -1.0399497787 H -0.0929930884 1.5662758359 -1.9586773764 H 0.6660022002 0.9148619315 -0.7005276411 O -3.7268455004 -0.0727596938 0.0015782932 H -3.6859915648 -1.0526110785 -0.1147248794 H -6.2302600249 0.4840946214 1.3662656939 O -1.3681934144 -1.2878859197 -1.2411880370 H -0.4059855487 -1.4615970417 -1.2271010748 H -1.7660785277 -2.1619715930 -1.5137295356 O -2.4616034126 1.1518694999 -2.3671130832 H -2.6764170202 0.5269359968 -3.0969653691 H -3.0704214612 1.9250992789 -2.4452955295 O -1.1069651886 0.0301228760 1.2542140291 H -0.7830416186 0.7380990508 1.8527976623 H -1.7434435883 -0.5126719296 1.7804506664 N -7.2999059181 0.6813432563 1.5071851286 H -7.5334577946 -0.2961154356 1.9148273538 H -7.6047942467 1.3912872466 2.2676323148 H -7.8242728488 0.8967876386 0.6196992665 23 # ORCA AIMD Position Step 254, t=254.00 fs, E_Pot=-756.16010973 Hartree Al -2.0640661954 0.4577776236 -0.5062769363 O -2.5109480787 2.4060544595 0.0146795366 H -1.8017253322 3.0503152417 0.1010100139 H -3.3480815141 2.8333951492 0.3216259678 O -0.2213379816 1.1946128548 -1.0406313722 H -0.0902543005 1.5753374055 -1.9474533009 H 0.6630316794 0.9280625609 -0.6888444824 O -3.7175608013 -0.0728358183 -0.0026667736 H -3.6932920025 -1.0426162648 -0.1096423492 H -6.2918914432 0.4902473540 1.3983119651 O -1.3625729974 -1.2905486192 -1.2423251380 H -0.3960225375 -1.4546432841 -1.2193278519 H -1.7563960665 -2.1633911690 -1.5141943533 O -2.4608133026 1.1527622869 -2.3744464225 H -2.6691927261 0.5181179692 -3.1063632263 H -3.0724838760 1.9280584598 -2.4552765782 O -1.1066781885 0.0209889335 1.2559856628 H -0.7650705532 0.7321551348 1.8571925682 H -1.7414686187 -0.5244705339 1.7852650094 N -7.3132387131 0.6811971707 1.5120044756 H -7.5118921641 -0.2731572840 1.9315532768 H -7.6159458816 1.3888664593 2.2887261968 H -7.8541738881 0.9045312994 0.6355662026 23 # ORCA AIMD Position Step 255, t=255.00 fs, E_Pot=-756.15857559 Hartree Al -2.0659133977 0.4616748549 -0.5054010662 O -2.5138855608 2.4106368444 0.0136863047 H -1.7781747174 3.0511860298 0.0988642569 H -3.3510427159 2.8228416929 0.3127911288 O -0.2193404158 1.1975832315 -1.0412527421 H -0.0875484097 1.5832083601 -1.9334273882 H 0.6589199804 0.9432615889 -0.6777332731 O -3.7074019401 -0.0728024448 -0.0070565559 H -3.7064551410 -1.0346440517 -0.1033955448 H -6.3526554037 0.5086404039 1.4260343109 O -1.3570941263 -1.2932863539 -1.2435034195 H -0.3842972596 -1.4483338866 -1.2119116719 H -1.7472515456 -2.1602627968 -1.5132808866 O -2.4600834664 1.1534823172 -2.3816814707 H -2.6620153934 0.5123629958 -3.1148615663 H -3.0727781383 1.9278767756 -2.4663186267 O -1.1066767479 0.0121260247 1.2574694132 H -0.7479662113 0.7228036976 1.8612159098 H -1.7366186830 -0.5351281359 1.7913220778 N -7.3269333476 0.6806971106 1.5181152464 H -7.5008888174 -0.2453662247 1.9430730185 H -7.6181606436 1.3780807961 2.2983143601 H -7.8801879159 0.9075556548 0.6546654824 23 # ORCA AIMD Position Step 256, t=256.00 fs, E_Pot=-756.15627342 Hartree Al -2.0678990051 0.4657209277 -0.5045306133 O -2.5164522741 2.4147550281 0.0125377015 H -1.7556191813 3.0556052714 0.0973486575 H -3.3535861261 2.8119894837 0.3048962745 O -0.2176648227 1.2003387201 -1.0415566354 H -0.0841666447 1.5916520473 -1.9210235805 H 0.6553479646 0.9599650942 -0.6667496512 O -3.6964609798 -0.0724119752 -0.0115406170 H -3.7250524441 -1.0326326875 -0.0965603375 H -6.3910682175 0.5369423497 1.4454367294 O -1.3515538364 -1.2959048032 -1.2446541649 H -0.3731960770 -1.4427651219 -1.2050810734 H -1.7393982286 -2.1551598072 -1.5117615155 O -2.4594130425 1.1539707800 -2.3888618894 H -2.6547036770 0.5108136715 -3.1213300344 H -3.0712735815 1.9243309803 -2.4785603814 O -1.1068759663 0.0036680476 1.2587619468 H -0.7329930969 0.7078203214 1.8632937599 H -1.7288106538 -0.5443872938 1.7984593366 N -7.3421987708 0.6805996364 1.5256002876 H -7.5041260294 -0.2223603494 1.9527662694 H -7.6126834682 1.3606887446 2.2974192028 H -7.9025363021 0.9056397667 0.6757143976 23 # ORCA AIMD Position Step 257, t=257.00 fs, E_Pot=-756.15966877 Hartree Al -2.0699756331 0.4699027009 -0.5036923977 O -2.5180333238 2.4185248312 0.0111616353 H -1.7411548252 3.0590279491 0.0961450909 H -3.3582982376 2.8033164228 0.2992792016 O -0.2164519259 1.2028101998 -1.0413314488 H -0.0795243532 1.6022575488 -1.9139988112 H 0.6538368381 0.9777245799 -0.6553898586 O -3.6848447185 -0.0716218983 -0.0160859248 H -3.7486331773 -1.0371819813 -0.0893653054 H -6.3924261402 0.5730287204 1.4539830172 O -1.3457464005 -1.2981659103 -1.2456954169 H -0.3648686027 -1.4381028335 -1.1990920638 H -1.7338393718 -2.1512841574 -1.5106011400 O -2.4587365868 1.1541721985 -2.3959592297 H -2.6473012351 0.5133345776 -3.1258814807 H -3.0687671609 1.9184399120 -2.4921197646 O -1.1072154718 -0.0043329280 1.2598707835 H -0.7204753241 0.6867894733 1.8630918395 H -1.7184884308 -0.5525659375 1.8067297439 N -7.3597172274 0.6812961846 1.5342899274 H -7.5232689518 -0.2127145531 1.9638674515 H -7.6023952664 1.3414443988 2.2903651160 H -7.9223944784 0.8993691073 0.6963370838 23 # ORCA AIMD Position Step 258, t=258.00 fs, E_Pot=-756.16553352 Hartree Al -2.0720760257 0.4741909867 -0.5029186483 O -2.5182956579 2.4219819087 0.0095229816 H -1.7390155773 3.0590934836 0.0951500523 H -3.3661479550 2.7982095784 0.2965936820 O -0.2157661430 1.2049782615 -1.0405225642 H -0.0734817505 1.6154150165 -1.9133715290 H 0.6550568737 0.9962595192 -0.6434769374 O -3.6727419524 -0.0706448546 -0.0206548161 H -3.7763207020 -1.0448248904 -0.0817703267 H -6.3641713892 0.6160864678 1.4518057947 O -1.3395868326 -1.2998702624 -1.2465620856 H -0.3603135756 -1.4346749056 -1.1941841202 H -1.7312074473 -2.1509751813 -1.5104944207 O -2.4579488620 1.1540598201 -2.4028487537 H -2.6400739864 0.5185131399 -3.1298268376 H -3.0665824332 1.9120647603 -2.5070211431 O -1.1076793963 -0.0118901307 1.2607116025 H -0.7096701648 0.6612824212 1.8616216072 H -1.7065042670 -0.5603859305 1.8162523665 N -7.3785809012 0.6824079354 1.5437877623 H -7.5568318503 -0.2191980333 1.9771346911 H -7.5915288182 1.3277823273 2.2845729457 H -7.9416422355 0.8900930197 0.7134228322 23 # ORCA AIMD Position Step 259, t=259.00 fs, E_Pot=-756.16769715 Hartree Al -2.0741160391 0.4785532293 -0.5022447215 O -2.5173213876 2.4250901711 0.0076376673 H -1.7494877198 3.0561736326 0.0945333299 H -3.3755550203 2.7965155897 0.2964693254 O -0.2155597004 1.2069020689 -1.0392589635 H -0.0664681186 1.6299581748 -1.9167865721 H 0.6584558766 1.0155540245 -0.6313305374 O -3.6604047808 -0.0698301069 -0.0252027989 H -3.8066560664 -1.0499425500 -0.0737027559 H -6.3286938714 0.6644497509 1.4412052721 O -1.3331571384 -1.3009462263 -1.2472383156 H -0.3589119395 -1.4329408510 -1.1904920847 H -1.7312008547 -2.1544499832 -1.5114754993 O -2.4569501629 1.1536571864 -2.4093666354 H -2.6333485043 0.5241583984 -3.1351570082 H -3.0659515908 1.9070772594 -2.5231765337 O -1.1083062481 -0.0190921326 1.2611490647 H -0.6989006626 0.6342817972 1.8608782270 H -1.6937906509 -0.5686990352 1.8270034766 N -7.3969975339 0.6830423611 1.5536656589 H -7.6005015428 -0.2371492801 1.9902818964 H -7.5843172284 1.3273020166 2.2880491016 H -7.9620773290 0.8795098392 0.7244530571 23 # ORCA AIMD Position Step 260, t=260.00 fs, E_Pot=-756.16677717 Hartree Al -2.0760088863 0.4829663849 -0.5017046946 O -2.5155569910 2.4277306327 0.0055493616 H -1.7689183892 3.0532968357 0.0947371648 H -3.3831943978 2.7969356423 0.2977915580 O -0.2156961927 1.2086942224 -1.0377609190 H -0.0592893338 1.6438118953 -1.9200180348 H 0.6624847411 1.0357937301 -0.6196550551 O -3.6480861137 -0.0694819533 -0.0296839785 H -3.8379142951 -1.0476469339 -0.0652331268 H -6.3056414623 0.7146151730 1.4251240917 O -1.3266740784 -1.3014648080 -1.2477624887 H -0.3586789986 -1.4334080553 -1.1880131757 H -1.7325445046 -2.1597089561 -1.5128902643 O -2.4556946781 1.1530370316 -2.4153944421 H -2.6272986964 0.5281923006 -3.1436337378 H -3.0673822878 1.9044838696 -2.5403534982 O -1.1091658329 -0.0260719115 1.2610668136 H -0.6861450773 0.6089604499 1.8629643466 H -1.6810737127 -0.5782111959 1.8386662810 N -7.4137097250 0.6825180782 1.5637364741 H -7.6488381107 -0.2580563034 1.9998993033 H -7.5831692401 1.3429535424 2.3040720389 H -7.9843292022 0.8690706230 0.7290960536 23 # ORCA AIMD Position Step 261, t=261.00 fs, E_Pot=-756.16517579 Hartree Al -2.0776682451 0.4874155301 -0.5013299724 O -2.5136319267 2.4296855036 0.0032938566 H -1.7907113700 3.0554998601 0.0964175244 H -3.3858430246 2.7978686262 0.2993416220 O -0.2160151251 1.2104675993 -1.0362205927 H -0.0528139352 1.6550301056 -1.9192327339 H 0.6653251612 1.0571353882 -0.6091948773 O -3.6360107358 -0.0697460833 -0.0340493877 H -3.8685761076 -1.0356380216 -0.0566048059 H -6.3061273403 0.7624000042 1.4062662550 O -1.3204038296 -1.3015672859 -1.2482004756 H -0.3571010637 -1.4365267033 -1.1866428234 H -1.7335753486 -2.1637694183 -1.5137796494 O -2.4542225292 1.1522877721 -2.4209171202 H -2.6217587018 0.5296241866 -3.1557561932 H -3.0703136198 1.9039479189 -2.5581253368 O -1.1103134177 -0.0329195372 1.2604500820 H -0.6700453239 0.5871521513 1.8688229940 H -1.6686449146 -0.5891966199 1.8504821445 N -7.4283546947 0.6808064504 1.5741353392 H -7.6967085571 -0.2740679045 2.0035082766 H -7.5882812894 1.3705221103 2.3284017731 H -8.0074554387 0.8597086103 0.7296107670 23 # ORCA AIMD Position Step 262, t=262.00 fs, E_Pot=-756.16483888 Hartree Al -2.0790131765 0.4918885193 -0.5011482056 O -2.5120791607 2.4307197877 0.0008813467 H -1.8080834989 3.0677568778 0.1001807112 H -3.3820443953 2.7981198094 0.3003685554 O -0.2163935794 1.2122939662 -1.0347307226 H -0.0477166388 1.6625466759 -1.9124927206 H 0.6655894937 1.0795367003 -0.6003956670 O -3.6243446556 -0.0705666138 -0.0382513780 H -3.8978145824 -1.0148874068 -0.0481537933 H -6.3340466666 0.8039209300 1.3868827155 O -1.3145417569 -1.3013786788 -1.2486097106 H -0.3524193830 -1.4425268484 -1.1862615905 H -1.7329765691 -2.1641676020 -1.5133496616 O -2.4526461245 1.1514719161 -2.4260390891 H -2.6161989218 0.5289117879 -3.1703546007 H -3.0733726377 1.9040924723 -2.5758867617 O -1.1117356697 -0.0396201865 1.2594305418 H -0.6506949610 0.5685179984 1.8774211746 H -1.6564351065 -0.6014839601 1.8613435286 N -7.4411822869 0.6784121343 1.5850870647 H -7.7399380219 -0.2803066636 2.0003456850 H -7.5987815293 1.4015217264 2.3526730693 H -8.0294603840 0.8519283697 0.7299547044 23 # ORCA AIMD Position Step 263, t=263.00 fs, E_Pot=-756.16638527 Hartree Al -2.0799713153 0.4963725366 -0.5011816207 O -2.5110378981 2.4307727154 -0.0016869599 H -1.8180880549 3.0915711417 0.1060753255 H -3.3727889788 2.7972095658 0.3008522297 O -0.2167855265 1.2141842446 -1.0332662422 H -0.0443309353 1.6665116005 -1.9003506713 H 0.6628327642 1.1026822219 -0.5931523023 O -3.6131810717 -0.0717038775 -0.0422480172 H -3.9258241321 -0.9893758287 -0.0401930385 H -6.3876705586 0.8360515639 1.3686749961 O -1.3091246959 -1.3009529333 -1.2490144047 H -0.3445936512 -1.4512771010 -1.1868112922 H -1.7302934034 -2.1599610404 -1.5112840671 O -2.4511015119 1.1506049953 -2.4309390160 H -2.6098910958 0.5275123488 -3.1850863643 H -3.0750055464 1.9032841765 -2.5929499435 O -1.1133418076 -0.0460657624 1.2582497667 H -0.6295927920 0.5510271352 1.8860896802 H -1.6442186338 -0.6146082454 1.8700182904 N -7.4527524097 0.6760250534 1.5966592507 H -7.7755073062 -0.2753603466 1.9912833054 H -7.6137701069 1.4277883993 2.3694857549 H -8.0483805508 0.8460660123 0.7341387980 23 # ORCA AIMD Position Step 264, t=264.00 fs, E_Pot=-756.16750228 Hartree Al -2.0804801625 0.5008526454 -0.5014464949 O -2.5101597550 2.4300762679 -0.0043963172 H -1.8233212428 3.1230906838 0.1132491622 H -3.3613032087 2.7953757556 0.3014951404 O -0.2172322358 1.2160850530 -1.0316976512 H -0.0426008217 1.6682734830 -1.8857047819 H 0.6576757284 1.1260394728 -0.5867564566 O -3.6025431741 -0.0728174623 -0.0460083026 H -3.9537847209 -0.9647544988 -0.0329097707 H -6.4594316967 0.8569056907 1.3523672428 O -1.3040168434 -1.3002553848 -1.2493983243 H -0.3353569533 -1.4622399021 -1.1883083259 H -1.7261204386 -2.1520597496 -1.5078480997 O -2.4496931002 1.1496620766 -2.4357929602 H -2.6021575603 0.5269770668 -3.1974934951 H -3.0741289103 1.9004408831 -2.6086956791 O -1.1149993455 -0.0521199366 1.2571624495 H -0.6088145559 0.5322971219 1.8917685754 H -1.6318784108 -0.6280944234 1.8754642305 N -7.4638429711 0.6742966543 1.6087370567 H -7.8017302532 -0.2612195454 1.9785479785 H -7.6326118305 1.4438515673 2.3747244608 H -8.0632150502 0.8424720451 0.7449103507 23 # ORCA AIMD Position Step 265, t=265.00 fs, E_Pot=-756.16538385 Hartree Al -2.0804851468 0.5053168920 -0.5019545417 O -2.5088568308 2.4290459918 -0.0072181387 H -1.8291918116 3.1552440949 0.1202465068 H -3.3518224352 2.7932051267 0.3033782998 O -0.2178407612 1.2178993778 -1.0298360469 H -0.0421653449 1.6699520987 -1.8728570489 H 0.6515247933 1.1490237937 -0.5800626157 O -3.5924232598 -0.0736318939 -0.0495155352 H -3.9831121796 -0.9456799281 -0.0263444883 H -6.5347390057 0.8666091718 1.3367832765 O -1.2989732094 -1.2991771858 -1.2497158166 H -0.3272622051 -1.4745954589 -1.1907894791 H -1.7219321694 -2.1428746644 -1.5037768863 O -2.4484557280 1.1485960842 -2.4407113927 H -2.5925568198 0.5281600905 -3.2059910357 H -3.0705290182 1.8955146095 -2.6227329626 O -1.1165854894 -0.0576847019 1.2563426135 H -0.5900208039 0.5107565653 1.8922486251 H -1.6195797875 -0.6417289958 1.8770962059 N -7.4755067489 0.6737255369 1.6211653740 H -7.8184662894 -0.2430057676 1.9653703904 H -7.6548991913 1.4474397305 2.3677373175 H -8.0744783881 0.8415677962 0.7630497388 23 # ORCA AIMD Position Step 266, t=266.00 fs, E_Pot=-756.16168882 Hartree Al -2.0799356421 0.5097613546 -0.5027150677 O -2.5066652043 2.4280915710 -0.0101113487 H -1.8401084006 3.1814826048 0.1256422432 H -3.3475734058 2.7909020934 0.3072966953 O -0.2187283895 1.2195386666 -1.0275210352 H -0.0426357119 1.6735024594 -1.8656640109 H 0.6459473596 1.1711821297 -0.5718661769 O -3.5828624245 -0.0741054264 -0.0527609003 H -4.0141398312 -0.9331092659 -0.0205072340 H -6.5933471393 0.8676543723 1.3181950813 O -1.2937500013 -1.2975877221 -1.2499185084 H -0.3223827680 -1.4874763302 -1.1942394487 H -1.7195172954 -2.1352244422 -1.4999319380 O -2.4473461557 1.1473588628 -2.4457078102 H -2.5809500340 0.5308262474 -3.2104064169 H -3.0648966551 1.8895180833 -2.6349841476 O -1.1180291419 -0.0627341327 1.2558331139 H -0.5737796658 0.4861700989 1.8868618751 H -1.6077846740 -0.6556877295 1.8748742210 N -7.4889929310 0.6745755961 1.6338820171 H -7.8270879261 -0.2281764263 1.9554641630 H -7.6804202460 1.4395128928 2.3510479835 H -8.0843508335 0.8438124431 0.7871732779 23 # ORCA AIMD Position Step 267, t=267.00 fs, E_Pot=-756.16179258 Hartree Al -2.0787820748 0.5141859431 -0.5037368708 O -2.5034468805 2.4275231276 -0.0130099897 H -1.8577924886 3.1978550536 0.1284474903 H -3.3492652082 2.7876887860 0.3131864277 O -0.2199559011 1.2209822089 -1.0247148876 H -0.0439338562 1.6796252348 -1.8655321573 H 0.6418886640 1.1922890423 -0.5614127069 O -3.5740080213 -0.0744516400 -0.0557297674 H -4.0452852123 -0.9239088065 -0.0155490002 H -6.6188662283 0.8631414920 1.2924870346 O -1.2882097843 -1.2954073500 -1.2499835350 H -0.3214502480 -1.5001717018 -1.1985516063 H -1.7202544054 -2.1309722917 -1.4968872933 O -2.4462625008 1.1459210515 -2.4506965538 H -2.5674767873 0.5336909309 -3.2119872823 H -3.0585676703 1.8841907133 -2.6456653577 O -1.1193300036 -0.0673129467 1.2555421473 H -0.5593259845 0.4596582650 1.8766183039 H -1.5971849681 -0.6704971977 1.8692522425 N -7.5051251406 0.6768476563 1.6468033804 H -7.8298019535 -0.2243366065 1.9521231950 H -7.7091887440 1.4243410995 2.3302061985 H -8.0962731885 0.8495526827 0.8141091667 23 # ORCA AIMD Position Step 268, t=268.00 fs, E_Pot=-756.16446951 Hartree Al -2.0769781230 0.5185801305 -0.5050264504 O -2.4994258644 2.4275027175 -0.0158188308 H -1.8809664481 3.2037544443 0.1282871336 H -3.3549174886 2.7818120493 0.3199982615 O -0.2214831153 1.2223032699 -1.0215418549 H -0.0464276734 1.6872755379 -1.8705852444 H 0.6391883428 1.2122821549 -0.5487690234 O -3.5661006486 -0.0749862421 -0.0583905202 H -4.0736372833 -0.9132897515 -0.0117954213 H -6.6128585705 0.8535925993 1.2609735305 O -1.2823998366 -1.2926751513 -1.2499342041 H -0.3235535034 -1.5122462257 -1.2035175428 H -1.7244528135 -2.1299060760 -1.4946012618 O -2.4450911716 1.1442943491 -2.4555132891 H -2.5524893364 0.5348704841 -3.2129005104 H -3.0529476225 1.8812584481 -2.6551329057 O -1.1205623560 -0.0715098489 1.2552780483 H -0.5447589383 0.4333459480 1.8639134941 H -1.5884785751 -0.6867350347 1.8609410430 N -7.5233883539 0.6802633149 1.6594087404 H -7.8283400491 -0.2356086410 1.9570381224 H -7.7414590448 1.4094794051 2.3136079223 H -8.1139196863 0.8587502381 0.8397354288 23 # ORCA AIMD Position Step 269, t=269.00 fs, E_Pot=-756.16511983 Hartree Al -2.0744901811 0.5229251135 -0.5065844884 O -2.4950783616 2.4279856817 -0.0184520635 H -1.9057234392 3.2020989960 0.1254770383 H -3.3612319088 2.7712615990 0.3262045435 O -0.2231870980 1.2236362646 -1.0182152551 H -0.0506857047 1.6943012008 -1.8768383937 H 0.6366604437 1.2311974127 -0.5348003866 O -3.5593547849 -0.0759385368 -0.0607106504 H -4.0965648012 -0.8977419535 -0.0095889869 H -6.5922759377 0.8377603452 1.2312044571 O -1.2765309892 -1.2895435881 -1.2498352439 H -0.3265128670 -1.5235891505 -1.2088736171 H -1.7312539475 -2.1297761186 -1.4924393969 O -2.4437563923 1.1425338892 -2.4599900840 H -2.5364099946 0.5326991345 -3.2152935437 H -3.0488499082 1.8815808658 -2.6637202533 O -1.1218474632 -0.0754277062 1.2548236711 H -0.5277694116 0.4094605138 1.8516384702 H -1.5820712974 -0.7047061307 1.8506252916 N -7.5423191450 0.6841652812 1.6707875805 H -7.8230170746 -0.2595213204 1.9694974951 H -7.7774485460 1.4035629757 2.3103148233 H -8.1397257856 0.8706744504 0.8605942087 23 # ORCA AIMD Position Step 270, t=270.00 fs, E_Pot=-756.16442660 Hartree Al -2.0713019364 0.5272036904 -0.5084072128 O -2.4909573539 2.4287022236 -0.0208798106 H -1.9264811008 3.1987936463 0.1209462448 H -3.3653424951 2.7545916710 0.3305204709 O -0.2249277947 1.2251150417 -1.0149210686 H -0.0571110804 1.6985994057 -1.8803109918 H 0.6327065048 1.2491224584 -0.5207594270 O -3.5538467464 -0.0773546141 -0.0626780034 H -4.1130266001 -0.8765185711 -0.0091201628 H -6.5748031742 0.8155995483 1.2112565683 O -1.2708674359 -1.2861995631 -1.2497643613 H -0.3278068934 -1.5343361234 -1.2143844568 H -1.7392112689 -2.1275449772 -1.4895447141 O -2.4422470688 1.1407078654 -2.4640438498 H -2.5195734375 0.5266354178 -3.2202035047 H -3.0461034601 1.8846523036 -2.6716347715 O -1.1232890524 -0.0791417655 1.2540301457 H -0.5068564222 0.3891488686 1.8418528894 H -1.5778641410 -0.7242117445 1.8387177992 N -7.5607338473 0.6877799766 1.6802716794 H -7.8132736399 -0.2880827960 1.9869549633 H -7.8162614138 1.4109203243 2.3251692152 H -8.1738049159 0.8838106901 0.8755602938 23 # ORCA AIMD Position Step 271, t=271.00 fs, E_Pot=-756.16412053 Hartree Al -2.0674188656 0.5313975811 -0.5104847962 O -2.4874987448 2.4292661178 -0.0231331786 H -1.9379604010 3.2004822203 0.1158346569 H -3.3659281729 2.7314117984 0.3323949236 O -0.2266109987 1.2268198296 -1.0117489759 H -0.0657019162 1.6989944261 -1.8786553088 H 0.6260945475 1.2661400059 -0.5077793190 O -3.5494727376 -0.0790774038 -0.0643072878 H -4.1241825062 -0.8519218411 -0.0103426444 H -6.5718065233 0.7887898523 1.2061632718 O -1.2656041376 -1.2827893707 -1.2497817324 H -0.3257863869 -1.5446002422 -1.2199033776 H -1.7470435270 -2.1208379444 -1.4852577305 O -2.4406067989 1.1388581564 -2.4677085079 H -2.5022132773 0.5176727330 -3.2270099674 H -3.0437174264 1.8888180998 -2.6789477492 O -1.1249007496 -0.0826550350 1.2528809013 H -0.4824567428 0.3717786612 1.8347983252 H -1.5752652323 -0.7445108875 1.8253168040 N -7.5782242966 0.6907517878 1.6878072345 H -7.7989702049 -0.3120779384 2.0064114178 H -7.8547504766 1.4277043530 2.3553179482 H -8.2138852093 0.8960860065 0.8862948322 23 # ORCA AIMD Position Step 272, t=272.00 fs, E_Pot=-756.16473123 Hartree Al -2.0628699887 0.5354831148 -0.5127999910 O -2.4848234387 2.4294146262 -0.0252702141 H -1.9380334703 3.2106328789 0.1108039093 H -3.3635468801 2.7024977244 0.3321945220 O -0.2282236705 1.2287517223 -1.0086763259 H -0.0759916509 1.6955985868 -1.8718623642 H 0.6165125845 1.2823221681 -0.4964940204 O -3.5459686167 -0.0807938831 -0.0656353295 H -4.1332164157 -0.8285614397 -0.0129993684 H -6.5883609235 0.7599708825 1.2176614891 O -1.2607851867 -1.2793804187 -1.2499129677 H -0.3205124490 -1.5542045616 -1.2253880407 H -1.7541647571 -2.1088502426 -1.4793667954 O -2.4388940996 1.1369791554 -2.4710979946 H -2.4845562611 0.5079418151 -3.2338427341 H -3.0404557320 1.8920352190 -2.6856911467 O -1.1265898433 -0.0859006664 1.2514738627 H -0.4569828089 0.3552850707 1.8290597645 H -1.5734014610 -0.7645267636 1.8103561400 N -7.5949616738 0.6931873262 1.6937837706 H -7.7810375707 -0.3245236057 2.0254283712 H -7.8883292827 1.4450225886 2.3927576878 H -8.2562554731 0.9053293311 0.8961610784 23 # ORCA AIMD Position Step 273, t=273.00 fs, E_Pot=-756.16625702 Hartree Al -2.0577064852 0.5394306698 -0.5153280847 O -2.4826553842 2.4291846547 -0.0273454405 H -1.9293005712 3.2269623075 0.1056482486 H -3.3603713142 2.6695834527 0.3311191850 O -0.2298401113 1.2308304661 -1.0055811601 H -0.0871156789 1.6897862181 -1.8622603668 H 0.6047592930 1.2977718529 -0.4868619861 O -3.5430026734 -0.0821625876 -0.0667078385 H -4.1439961552 -0.8113459529 -0.0167872758 H -6.6241939272 0.7321940416 1.2446121648 O -1.2562952861 -1.2759495145 -1.2501472764 H -0.3136839352 -1.5626322380 -1.2308719538 H -1.7609060763 -2.0926069427 -1.4721651140 O -2.4371398503 1.1350239720 -2.4743326261 H -2.4669022980 0.4997762369 -3.2386218363 H -3.0354562201 1.8927263699 -2.6919854445 O -1.1282091250 -0.0887858350 1.2499409440 H -0.4336841093 0.3372559982 1.8226585018 H -1.5714193930 -0.7832146905 1.7938242126 N -7.6113915127 0.6953540677 1.6987362595 H -7.7614342596 -0.3220404482 2.0425784534 H -7.9128966941 1.4545729614 2.4292175759 H -8.2970672848 0.9097352075 0.9085503762 23 # ORCA AIMD Position Step 274, t=274.00 fs, E_Pot=-756.16776780 Hartree Al -2.0519946630 0.5432069448 -0.5180393708 O -2.4804835894 2.4288273904 -0.0294100207 H -1.9174528980 3.2433162959 0.0997034573 H -3.3592413119 2.6348475699 0.3307906130 O -0.2315963192 1.2329201389 -1.0022856326 H -0.0980016247 1.6837440642 -1.8537257720 H 0.5925169768 1.3126657448 -0.4782489118 O -3.5403395679 -0.0829979719 -0.0675600169 H -4.1586537104 -0.8026012465 -0.0216075985 H -6.6734715092 0.7086266686 1.2829805563 O -1.2519260023 -1.2723928793 -1.2504482040 H -0.3076971969 -1.5692495396 -1.2364184762 H -1.7683861536 -2.0745817358 -1.4643256942 O -2.4353237060 1.1329267468 -2.4774720148 H -2.4496203752 0.4947919452 -3.2400707637 H -3.0286200960 1.8903512291 -2.6981260102 O -1.1296319774 -0.0912359149 1.2483667281 H -0.4151871553 0.3159619469 1.8141962113 H -1.5687450101 -0.7999124196 1.7759266900 N -7.6281165681 0.6975012898 1.7032356081 H -7.7428629817 -0.3051373826 2.0576304600 H -7.9259430798 1.4514003640 2.4588075396 H -8.3333804850 0.9081724613 0.9256042548 23 # ORCA AIMD Position Step 275, t=275.00 fs, E_Pot=-756.16779623 Hartree Al -2.0458048684 0.5467792934 -0.5209034782 O -2.4778524698 2.4285972129 -0.0315097639 H -1.9082218331 3.2536819954 0.0925156453 H -3.3620701166 2.6002416969 0.3325281631 O -0.2336356879 1.2348878092 -0.9986367902 H -0.1076698457 1.6795569568 -1.8499991883 H 0.5817458748 1.3272627570 -0.4697717350 O -3.5379548285 -0.0833691032 -0.0682065595 H -4.1759274236 -0.8005529587 -0.0276799727 H -6.7238767195 0.6922053443 1.3256357485 O -1.2474799469 -1.2685663131 -1.2507735376 H -0.3044869175 -1.5736397913 -1.2420916055 H -1.7779791347 -2.0576865701 -1.4566115163 O -2.4333749056 1.1306271392 -2.4804831538 H -2.4330673272 0.4933530543 -3.2382707305 H -3.0206675530 1.8855363047 -2.7045914025 O -1.1308076757 -0.0932177893 1.2467464399 H -0.4024880197 0.2908610969 1.8034744706 H -1.5652164793 -0.8145346452 1.7571206592 N -7.6459452085 0.6998579534 1.7079028671 H -7.7284341838 -0.2781951151 2.0716782847 H -7.9267295856 1.4341287385 2.4785447490 H -8.3637557072 0.9003167891 0.9476597653 23 # ORCA AIMD Position Step 276, t=276.00 fs, E_Pot=-756.16729103 Hartree Al -2.0392031677 0.5501193023 -0.5238926168 O -2.4745806200 2.4286119883 -0.0336628669 H -1.9053364273 3.2548189811 0.0841608768 H -3.3683725780 2.5670563001 0.3366511584 O -0.2360426372 1.2366766812 -0.9946015977 H -0.1155349732 1.6781271983 -1.8526073601 H 0.5738861558 1.3418488152 -0.4608070353 O -3.5359867381 -0.0835120867 -0.0686498504 H -4.1920123556 -0.8007464961 -0.0353932432 H -6.7584029764 0.6851019473 1.3635635979 O -1.2428747859 -1.2643527888 -1.2510989742 H -0.3046990644 -1.5758584399 -1.2479483491 H -1.7904628285 -2.0438923222 -1.4495072840 O -2.4311943240 1.1280940626 -2.4832455590 H -2.4174900324 0.4945000575 -3.2346925494 H -3.0128587931 1.8797415249 -2.7119568306 O -1.1317873864 -0.0947449885 1.2449838049 H -0.3945793520 0.2626073124 1.7915913630 H -1.5610594138 -0.8275408839 1.7380087870 N -7.6657875919 0.7026437611 1.7133340765 H -7.7211736566 -0.2489340284 2.0870582974 H -7.9162665122 1.4047699043 2.4885087933 H -8.3885998491 0.8866917774 0.9731035349 23 # ORCA AIMD Position Step 277, t=277.00 fs, E_Pot=-756.16883420 Hartree Al -2.0322542526 0.5532001006 -0.5269803031 O -2.4708100931 2.4287957895 -0.0358517446 H -1.9098142759 3.2470764971 0.0752440059 H -3.3752245633 2.5360393981 0.3423800466 O -0.2387966868 1.2383407340 -0.9903027646 H -0.1214957823 1.6787114053 -1.8598826007 H 0.5692266026 1.3566210150 -0.4514299358 O -3.5345828849 -0.0836514084 -0.0688955819 H -4.2029690966 -0.7988739657 -0.0450640441 H -6.7649893044 0.6883577224 1.3901921912 O -1.2382056554 -1.2597196323 -1.2514313991 H -0.3074618173 -1.5765036406 -1.2540443497 H -1.8053140201 -2.0332872705 -1.4429991105 O -2.4286922910 1.1253453188 -2.4855896245 H -2.4029753637 0.4963434567 -3.2317221356 H -3.0064791798 1.8745801042 -2.7207198658 O -1.1327153002 -0.0958677641 1.2429230731 H -0.3887314303 0.2327124973 1.7806198238 H -1.5567575253 -0.8397097235 1.7191819800 N -7.6879970276 0.7059442387 1.7197931408 H -7.7232901525 -0.2263667919 2.1065671434 H -7.8973290445 1.3687974675 2.4922365207 H -8.4102115193 0.8686327045 0.9986032211 23 # ORCA AIMD Position Step 278, t=278.00 fs, E_Pot=-756.17011946 Hartree Al -2.0250300373 0.5559925316 -0.5301380132 O -2.4669205910 2.4288572847 -0.0380483093 H -1.9199058742 3.2344045695 0.0667944621 H -3.3787418524 2.5077867381 0.3483915661 O -0.2417734366 1.2400130457 -0.9859571138 H -0.1257793967 1.6794805813 -1.8679531559 H 0.5668208224 1.3715815305 -0.4424786870 O -3.5337748002 -0.0838745963 -0.0689608721 H -4.2066876339 -0.7927727453 -0.0568105424 H -6.7480727932 0.7018724795 1.4054793647 O -1.2337272485 -1.2547221706 -1.2518026176 H -0.3107550068 -1.5765879995 -1.2604413615 H -1.8206934119 -2.0242438461 -1.4366593943 O -2.4258280543 1.1224487576 -2.4873663865 H -2.3894752218 0.4968984292 -3.2317033240 H -3.0022524307 1.8710176400 -2.7310799525 O -1.1337745087 -0.0966504673 1.2404134506 H -0.3815524913 0.2029056523 1.7728187484 H -1.5528547056 -0.8517828530 1.7010471358 N -7.7116113697 0.7094412788 1.7269518268 H -7.7354578858 -0.2168587194 2.1317418393 H -7.8742466973 1.3350974760 2.4970509873 H -8.4323329298 0.8481303374 1.0198351094 23 # ORCA AIMD Position Step 279, t=279.00 fs, E_Pot=-756.16909748 Hartree Al -2.0176045541 0.5584680019 -0.5333382503 O -2.4633704204 2.4283292111 -0.0402524061 H -1.9316737757 3.2235542850 0.0600654262 H -3.3759749886 2.4829133800 0.3535932781 O -0.2447944253 1.2418416631 -0.9817648805 H -0.1287158103 1.6785741880 -1.8728172596 H 0.5649971901 1.3865473445 -0.4351639914 O -3.5334220135 -0.0840916531 -0.0688733525 H -4.2037336276 -0.7830883132 -0.0705974975 H -6.7245066186 0.7242403044 1.4136967420 O -1.2297408709 -1.2494501236 -1.2522503421 H -0.3123399803 -1.5772076684 -1.2672183409 H -1.8342273710 -2.0145208172 -1.4299466115 O -2.4226234804 1.1194870841 -2.4885311421 H -2.3768771234 0.4951073206 -3.2357715153 H -2.9999717106 1.8688548271 -2.7428013812 O -1.1350910394 -0.0971440242 1.2373886006 H -0.3707199497 0.1743008147 1.7694532853 H -1.5497485084 -0.8641279650 1.6836621963 N -7.7348698303 0.7123736911 1.7341959005 H -7.7567559260 -0.2206391517 2.1613242488 H -7.8516850962 1.3136651629 2.5120431577 H -8.4586801086 0.8273805397 1.0331808358 23 # ORCA AIMD Position Step 280, t=280.00 fs, E_Pot=-756.16823881 Hartree Al -2.0100498878 0.5606000028 -0.5365563919 O -2.4604986185 2.4267327511 -0.0425060947 H -1.9408185221 3.2215093702 0.0561625982 H -3.3661801158 2.4620011605 0.3576895313 O -0.2476899361 1.2439349752 -0.9778360968 H -0.1305675050 1.6749069416 -1.8720413177 H 0.5621504509 1.4012475572 -0.4304916505 O -3.5332239736 -0.0840585929 -0.0686630375 H -4.1971494245 -0.7729198623 -0.0863828193 H -6.7106399488 0.7528429603 1.4189040416 O -1.2264517901 -1.2439737216 -1.2528012453 H -0.3109475532 -1.5790914729 -1.2744582499 H -1.8440210827 -2.0024925507 -1.4225028074 O -2.4191440337 1.1165106153 -2.4891830113 H -2.3651023126 0.4913973180 -3.2432121390 H -2.9986290863 1.8668734775 -2.7552487117 O -1.1366499638 -0.0973707768 1.2339182979 H -0.3564024696 0.1469643053 1.7699365311 H -1.5475913343 -0.8765751732 1.6667098856 N -7.7564005454 0.7140077964 1.7412355153 H -7.7853057359 -0.2323884787 2.1915974234 H -7.8329070506 1.3101209263 2.5418320377 H -8.4907492177 0.8082448916 1.0378200867 23 # ORCA AIMD Position Step 281, t=281.00 fs, E_Pot=-756.16816367 Hartree Al -2.0024385233 0.5623634418 -0.5397687977 O -2.4583240265 2.4238524412 -0.0448751742 H -1.9455036319 3.2312871206 0.0555488296 H -3.3512350042 2.4454955929 0.3614190836 O -0.2503434324 1.2463306856 -0.9741751291 H -0.1314394311 1.6685033326 -1.8655494809 H 0.5574161559 1.4154312819 -0.4288002908 O -3.5328117726 -0.0834675039 -0.0683498556 H -4.1911598965 -0.7664776735 -0.1042576660 H -6.7164845647 0.7844845820 1.4233418554 O -1.2238793744 -1.2383230968 -1.2534635407 H -0.3070505047 -1.5822653962 -1.2822004154 H -1.8493554944 -1.9879027098 -1.4143161035 O -2.4154665921 1.1135179054 -2.4895279056 H -2.3541571904 0.4873496670 -3.2518306900 H -2.9969372419 1.8635224127 -2.7675624401 O -1.1382976503 -0.0973383005 1.2301907755 H -0.3411665206 0.1202631081 1.7720417460 H -1.5463343155 -0.8884862445 1.6496379311 N -7.7756769543 0.7141407753 1.7483861377 H -7.8188720155 -0.2449105851 2.2182015969 H -7.8195844760 1.3219468056 2.5814418180 H -8.5265697650 0.7920486377 1.0365711839 23 # ORCA AIMD Position Step 282, t=282.00 fs, E_Pot=-756.16784322 Hartree Al -1.9948486175 0.5637340248 -0.5429503742 O -2.4564934198 2.4198908262 -0.0474252744 H -1.9476822548 3.2496671788 0.0578024936 H -3.3351238315 2.4335709513 0.3664206519 O -0.2527112118 1.2489910102 -0.9706945793 H -0.1312590465 1.6604516758 -1.8556459612 H 0.5509935812 1.4289710807 -0.4295504958 O -3.5319019360 -0.0820999411 -0.0679417891 H -4.1887712095 -0.7666844436 -0.1244588316 H -6.7457221364 0.8160304644 1.4276803071 O -1.2218573465 -1.2324812404 -1.2542298488 H -0.3026021662 -1.5860848030 -1.2904070734 H -1.8509288200 -1.9720007769 -1.4057148907 O -2.4116487881 1.1104681986 -2.4897960502 H -2.3440806511 0.4847825959 -3.2590230332 H -2.9938899580 1.8576589317 -2.7788944446 O -1.1398261591 -0.0970660060 1.2264335401 H -0.3284790738 0.0935560730 1.7729962618 H -1.5458660199 -0.8990024201 1.6318430038 N -7.7928248664 0.7130467472 1.7562623890 H -7.8551322242 -0.2523120905 2.2377602584 H -7.8129734045 1.3416313781 2.6200441571 H -8.5618028831 0.7797279731 1.0344603645 23 # ORCA AIMD Position Step 283, t=283.00 fs, E_Pot=-756.16774705 Hartree Al -1.9873526436 0.5646926960 -0.5460782355 O -2.4544882955 2.4153282107 -0.0502001666 H -1.9514100395 3.2694254509 0.0618904970 H -3.3223078209 2.4260614207 0.3745823645 O -0.2548166238 1.2518244027 -0.9672515739 H -0.1298184113 1.6525114891 -1.8462679740 H 0.5440224861 1.4419142803 -0.4314454888 O -3.5304323314 -0.0799575072 -0.0674462518 H -4.1897307598 -0.7731339089 -0.1471501514 H -6.7964743909 0.8448662244 1.4313373738 O -1.2201142724 -1.2263865548 -1.2550846462 H -0.3000253126 -1.5895717107 -1.2989732544 H -1.8505798183 -1.9571072439 -1.3972353669 O -2.4077095418 1.1073047463 -2.4901603036 H -2.3348337338 0.4848217185 -3.2629004724 H -2.9891747661 1.8490912563 -2.7886317504 O -1.1410704489 -0.0965933540 1.2228271515 H -0.3209722516 0.0666768104 1.7706474506 H -1.5462059154 -0.9074395615 1.6128736842 N -7.8083819424 0.7111654620 1.7653735384 H -7.8918184511 -0.2513930719 2.2485885545 H -7.8143538054 1.3617598471 2.6478218234 H -8.5919027777 0.7720082578 1.0365386515 23 # ORCA AIMD Position Step 284, t=284.00 fs, E_Pot=-756.16857464 Hartree Al -1.9800169274 0.5652268798 -0.5491313292 O -2.4519513924 2.4106528192 -0.0531820591 H -1.9600668679 3.2836015049 0.0666701738 H -3.3153051441 2.4224596331 0.3869032017 O -0.2567128998 1.2547330432 -0.9637240634 H -0.1269214437 1.6463802680 -1.8414023915 H 0.5381380545 1.4544512118 -0.4328032113 O -3.5285552070 -0.0772540639 -0.0668869715 H -4.1906901382 -0.7822260305 -0.1721373554 H -6.8612218102 0.8693092190 1.4323535300 O -1.2184011326 -1.2199658455 -1.2560154348 H -0.3010046511 -1.5918725311 -1.3077697343 H -1.8504802444 -1.9456540232 -1.3893984738 O -2.4036287094 1.1039798952 -2.4906863507 H -2.3262264403 0.4873985193 -3.2629535275 H -2.9832714035 1.8386878847 -2.7965011787 O -1.1419684602 -0.0959701134 1.2194548178 H -0.3193960135 0.0400403154 1.7641407622 H -1.5476080599 -0.9135365178 1.5925444005 N -7.8231911570 0.7089277750 1.7760018264 H -7.9268268132 -0.2420571076 2.2508316929 H -7.8247473072 1.3773651678 2.6591462866 H -8.6137819961 0.7694689672 1.0463460091 23 # ORCA AIMD Position Step 285, t=285.00 fs, E_Pot=-756.16995513 Hartree Al -1.9729023331 0.5653307185 -0.5520895079 O -2.4488748536 2.4061947327 -0.0562568670 H -1.9748896220 3.2881133282 0.0712171060 H -3.3131874062 2.4219418582 0.4026229892 O -0.2584213916 1.2576754914 -0.9601007648 H -0.1226031251 1.6428131725 -1.8430335207 H 0.5346827240 1.4667749739 -0.4321828532 O -3.5264922431 -0.0742725831 -0.0663066261 H -4.1874765819 -0.7894243035 -0.1988422155 H -6.9267848370 0.8890906459 1.4270488024 O -1.2166074870 -1.2131925775 -1.2570229385 H -0.3057640356 -1.5925759389 -1.3166982437 H -1.8520413159 -1.9389797849 -1.3824807016 O -2.3993624265 1.1004762714 -2.4913253460 H -2.3179019907 0.4912077202 -3.2601876832 H -2.9772709598 1.8281082471 -2.8025461275 O -1.1425802578 -0.0952414429 1.2162904541 H -0.3223131636 0.0144911080 1.7541052055 H -1.5505719414 -0.9175425115 1.5709722589 N -7.8383410768 0.7067106023 1.7882702439 H -7.9583910592 -0.2273550413 2.2463877449 H -7.8446414349 1.3861289011 2.6526399653 H -8.6266405702 0.7725185806 1.0652653952 23 # ORCA AIMD Position Step 286, t=286.00 fs, E_Pot=-756.17204782 Hartree Al -1.9660633705 0.5650059567 -0.5549336665 O -2.4455687503 2.4020655385 -0.0592368986 H -1.9947248037 3.2826448841 0.0749851214 H -3.3123194280 2.4234076839 0.4194162776 O -0.2598784535 1.2607042794 -0.9565167691 H -0.1172683618 1.6412057762 -1.8499764125 H 0.5339701655 1.4789065770 -0.4289622297 O -3.5243914005 -0.0712210482 -0.0657518136 H -4.1773056103 -0.7915190968 -0.2265774601 H -6.9779177673 0.9052802118 1.4107567345 O -1.2148173828 -1.2061271639 -1.2581245693 H -0.3129407456 -1.5918287320 -1.3257388428 H -1.8551561194 -1.9365510103 -1.3764092247 O -2.3948677463 1.0968199198 -2.4919488306 H -2.3093948199 0.4941180464 -3.2567239824 H -2.9724190280 1.8191710322 -2.8069667227 O -1.1430726252 -0.0944377638 1.2132177413 H -0.3264742576 -0.0090028365 1.7424000655 H -1.5557241168 -0.9200847759 1.5485107899 N -7.8548742349 0.7048326446 1.8021579640 H -7.9853329049 -0.2132104441 2.2386526078 H -7.8738732709 1.3882912884 2.6307416574 H -8.6323441589 0.7813414697 1.0922937121 23 # ORCA AIMD Position Step 287, t=287.00 fs, E_Pot=-756.17475593 Hartree Al -1.9595469582 0.5642615474 -0.5576463981 O -2.4424954018 2.3981548413 -0.0619358485 H -2.0163659678 3.2706212664 0.0778839065 H -3.3086746223 2.4255737568 0.4345225238 O -0.2609290863 1.2639444895 -0.9531924875 H -0.1115924072 1.6400253615 -1.8586433019 H 0.5350486600 1.4905976613 -0.4235331823 O -3.5222615498 -0.0681611287 -0.0652516365 H -4.1597874357 -0.7877506706 -0.2549098348 H -7.0064743895 0.9185930420 1.3812592286 O -1.2132648835 -1.1989073636 -1.2593471721 H -0.3201111468 -1.5901986865 -1.3349593211 H -1.8583848817 -1.9362540662 -1.3708655836 O -2.3901299395 1.0930763765 -2.4924213564 H -2.3002734060 0.4940130776 -3.2548649021 H -2.9695379496 1.8130783133 -2.8098873915 O -1.1436594042 -0.0935722306 1.2100844427 H -0.3279894145 -0.0297022647 1.7313669598 H -1.5636004892 -0.9218574910 1.5256362128 N -7.8731216270 0.7035663057 1.8173152828 H -8.0072109849 -0.2070368881 2.2317320265 H -7.9115995433 1.3868501139 2.5995852980 H -8.6353816798 0.7958396757 1.1240872585 23 # ORCA AIMD Position Step 288, t=288.00 fs, E_Pot=-756.17570947 Hartree Al -1.9533912365 0.5631124346 -0.5602127782 O -2.4400944292 2.3941772921 -0.0642402528 H -2.0353232163 3.2583255973 0.0802497851 H -3.2998585898 2.4271229015 0.4459205536 O -0.2613756545 1.2675336535 -0.9503280745 H -0.1062477987 1.6376958318 -1.8650273030 H 0.5361590222 1.5014043972 -0.4169821766 O -3.5199717510 -0.0650011587 -0.0648005367 H -4.1368923372 -0.7799002560 -0.2839569301 H -7.0175582942 0.9275718021 1.3424831613 O -1.2122090429 -1.1916999593 -1.2607170524 H -0.3248201897 -1.5883012245 -1.3444672835 H -1.8598980118 -1.9355145954 -1.3655002365 O -2.3851746346 1.0893204259 -2.4926852631 H -2.2903300973 0.4898069813 -3.2559049612 H -2.9686093842 1.8098682749 -2.8111905617 O -1.1445000841 -0.0926463368 1.2067813892 H -0.3241836771 -0.0473696503 1.7226710723 H -1.5743985477 -0.9232573281 1.5028320350 N -7.8923391195 0.7030300048 1.8328938481 H -8.0241194440 -0.2144488560 2.2288654883 H -7.9563578708 1.3876901069 2.5686883309 H -8.6419793589 0.8155313126 1.1555514304 23 # ORCA AIMD Position Step 289, t=289.00 fs, E_Pot=-756.17505394 Hartree Al -1.9476182536 0.5615806834 -0.5626235628 O -2.4386363398 2.3898147173 -0.0661324058 H -2.0473092582 3.2523432954 0.0825336976 H -3.2859192739 2.4268915624 0.4529734191 O -0.2610455122 1.2715686581 -0.9480299353 H -0.1016498092 1.6332926254 -1.8664634383 H 0.5355856175 1.5109025903 -0.4104760067 O -3.5173015413 -0.0615365999 -0.0643472514 H -4.1122164004 -0.7716414701 -0.3145354844 H -7.0235897043 0.9296941952 1.3029115234 O -1.2118003184 -1.1846542457 -1.2622570633 H -0.3257488492 -1.5863162893 -1.3543209398 H -1.8584145049 -1.9324017302 -1.3600933101 O -2.3800538917 1.0855938701 -2.4928044976 H -2.2797021078 0.4820385108 -3.2593932392 H -2.9687732316 1.8084206470 -2.8105295289 O -1.1456139427 -0.0916621951 1.2032999011 H -0.3151361630 -0.0623112182 1.7163736384 H -1.5878166418 -0.9241329637 1.4805059259 N -7.9113288980 0.7029596584 1.8478249266 H -8.0362532144 -0.2354733312 2.2308660991 H -8.0062790003 1.3980842423 2.5487034783 H -8.6579262052 0.8393480626 1.1815285920 23 # ORCA AIMD Position Step 290, t=290.00 fs, E_Pot=-756.17521037 Hartree Al -1.9422357902 0.5596941525 -0.5648741982 O -2.4380991127 2.3849618765 -0.0676665399 H -2.0501773845 3.2555438113 0.0847071559 H -3.2694068547 2.4240354268 0.4566574368 O -0.2598488848 1.2760723248 -0.9462874485 H -0.0977992164 1.6268424580 -1.8625310203 H 0.5323810519 1.5188859115 -0.4047451419 O -3.5140488862 -0.0575688742 -0.0638196613 H -4.0892138562 -0.7666380025 -0.3477732838 H -7.0353880495 0.9235279203 1.2709275769 O -1.2120030741 -1.1778744614 -1.2639880985 H -0.3233176194 -1.5837133887 -1.3644363038 H -1.8538268201 -1.9263685626 -1.3546302131 O -2.3748193903 1.0818857994 -2.4929333770 H -2.2688419501 0.4725872122 -3.2634429164 H -2.9687894937 1.8070712117 -2.8075444391 O -1.1468773988 -0.0906310319 1.1997278890 H -0.3036339625 -0.0751553196 1.7110047420 H -1.6031161493 -0.9238748892 1.4590240463 N -7.9293001592 0.7028841857 1.8613536059 H -8.0437926438 -0.2639320070 2.2361275965 H -8.0590755578 1.4218083464 2.5459800294 H -8.6856057885 0.8653121633 1.1994379765 23 # ORCA AIMD Position Step 291, t=291.00 fs, E_Pot=-756.17533072 Hartree Al -1.9372413663 0.5574888217 -0.5669632540 O -2.4381664053 2.3798533689 -0.0689265089 H -2.0448201027 3.2649929526 0.0859465073 H -3.2545156539 2.4181633049 0.4592108391 O -0.2578049368 1.2809834655 -0.9449871437 H -0.0942563113 1.6192908181 -1.8551569568 H 0.5267558432 1.5254847669 -0.3997965087 O -3.5101583117 -0.0530555258 -0.0631784190 H -4.0693051174 -0.7662422399 -0.3841986115 H -7.0589542726 0.9093021076 1.2522336784 O -1.2126155743 -1.1714071983 -1.2659290688 H -0.3192983668 -1.5794254978 -1.3745787388 H -1.8472685044 -1.9183791380 -1.3492822128 O -2.3695019385 1.0781467222 -2.4932326030 H -2.2583551120 0.4637599127 -3.2658012552 H -2.9676043365 1.8043568288 -2.8021009515 O -1.1481104579 -0.0895733523 1.1961856364 H -0.2935807732 -0.0865719053 1.7045625359 H -1.6193125203 -0.9216840653 1.4387841123 N -7.9461964207 0.7026638982 1.8732846782 H -8.0472106318 -0.2909829467 2.2421747915 H -8.1115173111 1.4547255728 2.5585514173 H -8.7225626200 0.8904330016 1.2107398977 23 # ORCA AIMD Position Step 292, t=292.00 fs, E_Pot=-756.17402102 Hartree Al -1.9326214488 0.5550085210 -0.5688929218 O -2.4383909777 2.3749243147 -0.0699936742 H -2.0342321379 3.2740684543 0.0850501490 H -3.2453946721 2.4093487312 0.4631755455 O -0.2550310844 1.2861775446 -0.9439492739 H -0.0902214927 1.6121850493 -1.8479698927 H 0.5199799847 1.5311652386 -0.3949532179 O -3.5057559939 -0.0481693134 -0.0624653041 H -4.0512531128 -0.7684970090 -0.4229857644 H -7.0957018463 0.8885362384 1.2493176179 O -1.2133566140 -1.1652358530 -1.2680963991 H -0.3158730219 -1.5722965959 -1.3844528650 H -1.8406917451 -1.9104809075 -1.3443150939 O -2.3640966811 1.0743127269 -2.4937921270 H -2.2487834641 0.4573165391 -3.2649695243 H -2.9648006450 1.7995978796 -2.7944487019 O -1.1491733176 -0.0885034085 1.1927564829 H -0.2881278930 -0.0971308921 1.6955810869 H -1.6354991656 -0.9169816278 1.4202656205 N -7.9625458680 0.7025826158 1.8838095396 H -8.0474607675 -0.3090361037 2.2470624775 H -8.1595312790 1.4872551195 2.5790455959 H -8.7631795230 0.9112513874 1.2196216727 23 # ORCA AIMD Position Step 293, t=293.00 fs, E_Pot=-756.17264350 Hartree Al -1.9283500840 0.5523038976 -0.5706694500 O -2.4384385687 2.3705658645 -0.0709021455 H -2.0217634609 3.2764038793 0.0811422886 H -3.2439884200 2.3979895972 0.4699656490 O -0.2516968082 1.2915135392 -0.9430005225 H -0.0847803139 1.6070938159 -1.8448258247 H 0.5139386540 1.5366159094 -0.3891443485 O -3.5010708561 -0.0432164438 -0.0617962051 H -4.0323493598 -0.7693656532 -0.4620988432 H -7.1428320928 0.8637423856 1.2612782928 O -1.2139844997 -1.1592991231 -1.2705038175 H -0.3145376963 -1.5616014059 -1.3938444544 H -1.8360741970 -1.9049269458 -1.3399721213 O -2.3585609672 1.0703278238 -2.4945896940 H -2.2404546873 0.4538938786 -3.2608353813 H -2.9607249788 1.7930670393 -2.7852127671 O -1.1500277474 -0.0874156250 1.1894437382 H -0.2885104589 -0.1072810294 1.6837276765 H -1.6510655094 -0.9096268768 1.4040223682 N -7.9791634492 0.7030296135 1.8932745591 H -8.0459245473 -0.3137392918 2.2500014765 H -8.1992704455 1.5102047938 2.6000972795 H -8.8016464630 0.9247132267 1.2304595170 23 # ORCA AIMD Position Step 294, t=294.00 fs, E_Pot=-756.17255177 Hartree Al -1.9243924424 0.5494310595 -0.5723018992 O -2.4382389437 2.3669758764 -0.0716036107 H -2.0098912980 3.2684365492 0.0740577118 H -3.2488698403 2.3846611939 0.4789349914 O -0.2479515446 1.2968918045 -0.9420656041 H -0.0772644972 1.6049001551 -1.8477752221 H 0.5103304503 1.5425009502 -0.3814841706 O -3.4963158633 -0.0384922368 -0.0613058724 H -4.0102692361 -0.7650142513 -0.4991938303 H -7.1932579186 0.8382723015 1.2835037953 O -1.2143973770 -1.1535483102 -1.2731608679 H -0.3155250223 -1.5473187052 -1.4027135466 H -1.8344314170 -1.9030322678 -1.3363712000 O -2.3528311426 1.0661673383 -2.4954916370 H -2.2334266749 0.4528507708 -3.2547980056 H -2.9563523966 1.7858218177 -2.7752729375 O -1.1507535634 -0.0862764100 1.1861669684 H -0.2936578051 -0.1173889130 1.6699431344 H -1.6658151925 -0.9000152079 1.3906678698 N -7.9969558533 0.7042780963 1.9021259532 H -8.0442474073 -0.3044087991 2.2514659980 H -8.2279392297 1.5178308632 2.6169079896 H -8.8338973815 0.9287580803 1.2461421337 23 # ORCA AIMD Position Step 295, t=295.00 fs, E_Pot=-756.17368853 Hartree Al -1.9207107099 0.5464542546 -0.5737993552 O -2.4379693803 2.3641080344 -0.0719938998 H -1.9996565180 3.2502609410 0.0643840683 H -3.2560605746 2.3700945907 0.4877628747 O -0.2438601887 1.3022904984 -0.9412121030 H -0.0675260447 1.6054262579 -1.8557860645 H 0.5098994911 1.5491992317 -0.3718520019 O -3.4916155037 -0.0341793586 -0.0610882743 H -3.9842506502 -0.7534660570 -0.5325773766 H -7.2361697184 0.8159430300 1.3079230090 O -1.2146753688 -1.1479942962 -1.2760700369 H -0.3177036374 -1.5301727989 -1.4112273022 H -1.8352482024 -1.9044764132 -1.3334816812 O -2.3468512303 1.0618547146 -2.4962934814 H -2.2275379147 0.4525740817 -3.2493556550 H -2.9528654320 1.7791910267 -2.7655368334 O -1.1515275595 -0.0850291375 1.1827858214 H -0.3005529045 -0.1277909421 1.6561737317 H -1.6799216281 -0.8889589535 1.3808238699 N -8.0168057432 0.7064627916 1.9109027301 H -8.0441530742 -0.2840167659 2.2531552183 H -8.2440541242 1.5082796954 2.6275681689 H -8.8583037830 0.9225366186 1.2674962102 23 # ORCA AIMD Position Step 296, t=296.00 fs, E_Pot=-756.17633399 Hartree Al -1.9172648197 0.5434409564 -0.5751712225 O -2.4379338471 2.3616761682 -0.0719919260 H -1.9904423900 3.2256103295 0.0533434763 H -3.2611886225 2.3552004008 0.4938496961 O -0.2393867257 1.3077583371 -0.9405989481 H -0.0559082932 1.6076775118 -1.8653009336 H 0.5120990999 1.5566688601 -0.3611417449 O -3.4869868118 -0.0303109457 -0.0611594486 H -3.9553282137 -0.7351568657 -0.5618310621 H -7.2607914988 0.8000635286 1.3258733291 O -1.2150345119 -1.1427077005 -1.2792251714 H -0.3190679071 -1.5113841101 -1.4197123665 H -1.8367270853 -1.9075477910 -1.3311846320 O -2.3405994169 1.0574573615 -2.4967951680 H -2.2225541274 0.4512381258 -3.2471605434 H -2.9510954697 1.7741015005 -2.7566900701 O -1.1525585287 -0.0836093544 1.1791504648 H -0.3054125288 -0.1388228324 1.6446673601 H -1.6937750769 -0.8774063254 1.3750310587 N -8.0392994646 0.7096400245 1.9200475808 H -8.0471999418 -0.2589163041 2.2578523878 H -8.2475433140 1.4834086177 2.6329611096 H -8.8758151371 0.9064497931 1.2932700834 23 # ORCA AIMD Position Step 297, t=297.00 fs, E_Pot=-756.17962683 Hartree Al -1.9140125041 0.5404587108 -0.5764275948 O -2.4384383893 2.3592133572 -0.0716010575 H -1.9801463062 3.2009870863 0.0425399560 H -3.2612884679 2.3410323341 0.4955484463 O -0.2344337475 1.3133699595 -0.9403758783 H -0.0429807228 1.6104823407 -1.8721657419 H 0.5154725440 1.5645374129 -0.3509365001 O -3.4823595131 -0.0267798939 -0.0614394110 H -3.9260640889 -0.7127917820 -0.5880804182 H -7.2638276405 0.7922206590 1.3339724033 O -1.2157134132 -1.1377844826 -1.2826139121 H -0.3176641344 -1.4922261267 -1.4285221291 H -1.8366536369 -1.9101161396 -1.3293681506 O -2.3341022729 1.0530556706 -2.4968879115 H -2.2183720884 0.4478207036 -3.2497749811 H -2.9510693331 1.7705489983 -2.7490274083 O -1.1539844826 -0.0819716722 1.1751706813 H -0.3055899700 -0.1507538992 1.6369304092 H -1.7077110289 -0.8660527106 1.3736512613 N -8.0642084438 0.7137581908 1.9294974441 H -8.0544007534 -0.2373766927 2.2687986957 H -8.2398841117 1.4489712574 2.6370672107 H -8.8899667505 0.8821235511 1.3202787641 23 # ORCA AIMD Position Step 298, t=298.00 fs, E_Pot=-756.18124577 Hartree Al -1.9109085043 0.5375710795 -0.5775801898 O -2.4396581615 2.3562442190 -0.0709241782 H -1.9662976160 3.1830642686 0.0334977256 H -3.2558096823 2.3286506715 0.4928708405 O -0.2289066222 1.3191800039 -0.9406077822 H -0.0292299105 1.6130468594 -1.8734710015 H 0.5183989332 1.5723276764 -0.3428720151 O -3.4776228421 -0.0234012978 -0.0617766109 H -3.8997047035 -0.6902947010 -0.6136216313 H -7.2527856018 0.7920732740 1.3365615251 O -1.2168436677 -1.1333035117 -1.2862273194 H -0.3126702293 -1.4735381010 -1.4378580324 H -1.8333680382 -1.9107265049 -1.3279904278 O -2.3274232901 1.0486981534 -2.4966068866 H -2.2151370358 0.4427630290 -3.2568375992 H -2.9519975613 1.7676089752 -2.7424701168 O -1.1557835760 -0.0801133270 1.1708711234 H -0.3011674808 -0.1636401539 1.6328909944 H -1.7218339668 -0.8551009912 1.3767995836 N -8.0903312440 0.7184463198 1.9385652443 H -8.0659005978 -0.2260969814 2.2882958381 H -8.2239910608 1.4144955950 2.6471005061 H -8.9064166087 0.8521987452 1.3439821633 23 # ORCA AIMD Position Step 299, t=299.00 fs, E_Pot=-756.18211024 Hartree Al -1.9079051350 0.5348323091 -0.5786424724 O -2.4414992845 2.3525300365 -0.0701390761 H -1.9480756169 3.1749250815 0.0271389095 H -3.2467912196 2.3189608919 0.4876116911 O -0.2227672078 1.3251957462 -0.9412534628 H -0.0148431443 1.6152334701 -1.8685882342 H 0.5198663342 1.5797123238 -0.3379592723 O -3.4727003850 -0.0200244240 -0.0620232358 H -3.8789235358 -0.6709694455 -0.6407191024 H -7.2400562840 0.7981896773 1.3409745271 O -1.2183776303 -1.1292963647 -1.2900704460 H -0.3049733673 -1.4554840460 -1.4476541776 H -1.8263292102 -1.9092295324 -1.3270844505 O -2.3206363118 1.0443806238 -2.4961078111 H -2.2131671950 0.4377513039 -3.2662773095 H -2.9526638615 1.7639201232 -2.7367158283 O -1.1577844255 -0.0780859211 1.1663841139 H -0.2949046574 -0.1772160019 1.6309679917 H -1.7359249871 -0.8441474945 1.3843090057 N -8.1161336676 0.7229307228 1.9464457723 H -8.0811107281 -0.2264532858 2.3162196985 H -8.2032775582 1.3904589592 2.6712027975 H -8.9310708621 0.8197385391 1.3601272018 23 # ORCA AIMD Position Step 300, t=300.00 fs, E_Pot=-756.18372015 Hartree Al -1.9049576722 0.5322869635 -0.5796284968 O -2.4435542156 2.3481950826 -0.0694619146 H -1.9276259564 3.1742340277 0.0236295449 H -3.2382563599 2.3126029248 0.4829226326 O -0.2160643634 1.3313652748 -0.9421815578 H 0.0003592966 1.6175629455 -1.8592833233 H 0.5198571941 1.5866477062 -0.3362278083 O -3.4676202907 -0.0166491789 -0.0621403866 H -3.8646909632 -0.6556626568 -0.6699087990 H -7.2360234086 0.8087655979 1.3525258605 O -1.2201057899 -1.1257313170 -1.2941607242 H -0.2967593315 -1.4377476271 -1.4576122381 H -1.8162255719 -1.9068881548 -1.3267276917 O -2.3138064698 1.0400645646 -2.4955868005 H -2.2127444021 0.4347943642 -3.2753981619 H -2.9519758858 1.7583459155 -2.7314321769 O -1.1597648185 -0.0759835539 1.1618915935 H -0.2905576770 -0.1909304270 1.6289989923 H -1.7495314993 -0.8323429366 1.3957454350 N -8.1405270573 0.7264709496 1.9528611419 H -8.0991970970 -0.2341340433 2.3497851123 H -8.1804208899 1.3818779821 2.7121337301 H -8.9667461432 0.7874966271 1.3672548959 23 # ORCA AIMD Position Step 301, t=301.00 fs, E_Pot=-756.18403111 Hartree Al -1.9020269332 0.5299721290 -0.5805521599 O -2.4452715342 2.3435933851 -0.0690896884 H -1.9091117805 3.1753324543 0.0226837629 H -3.2344508247 2.3099499804 0.4820678030 O -0.2089317858 1.3375857276 -0.9432110082 H 0.0168606135 1.6210180940 -1.8491166777 H 0.5193556730 1.5933934896 -0.3366881197 O -3.4625241768 -0.0134416672 -0.0622365322 H -3.8561773388 -0.6425333373 -0.6993418477 H -7.2466781529 0.8219553884 1.3731772481 O -1.2217460612 -1.1225184455 -1.2985180337 H -0.2904814645 -1.4199247985 -1.4673603215 H -1.8045946709 -1.9059165342 -1.3269939715 O -2.3069782737 1.0357081992 -2.4951980068 H -2.2139203785 0.4352516114 -3.2820724528 H -2.9494109847 1.7504887635 -2.7263895931 O -1.1615549640 -0.0739140419 1.1575605869 H -0.2910066738 -0.2041210117 1.6252326753 H -1.7621823212 -0.8187096757 1.4104720564 N -8.1631478443 0.7288308045 1.9582776422 H -8.1193914313 -0.2422869798 2.3847496653 H -8.1576010867 1.3848695384 2.7629858202 H -9.0109436269 0.7576246898 1.3680106029 23 # ORCA AIMD Position Step 302, t=302.00 fs, E_Pot=-756.18213652 Hartree Al -1.8990803742 0.5279161469 -0.5814267409 O -2.4462534995 2.3390711771 -0.0691115418 H -1.8964845197 3.1728677620 0.0239358429 H -3.2373462665 2.3111661147 0.4866441362 O -0.2015426154 1.3437406096 -0.9441800892 H 0.0352051862 1.6266255187 -1.8420127827 H 0.5199564253 1.6004109377 -0.3376643085 O -3.4576010070 -0.0106390865 -0.0625101706 H -3.8516352650 -0.6284750241 -0.7257416738 H -7.2734425459 0.8361325674 1.4018476338 O -1.2230613576 -1.1195443634 -1.3031581657 H -0.2877541898 -1.4018555756 -1.4766539384 H -1.7930783431 -1.9085492955 -1.3279041762 O -2.3001655702 1.0312869953 -2.4950033817 H -2.2164385748 0.4392759820 -3.2854972012 H -2.9451851606 1.7408631721 -2.7215015922 O -1.1630955195 -0.0719645424 1.1534957485 H -0.2971224831 -0.2162313439 1.6189189992 H -1.7736395090 -0.8024582705 1.4277648075 N -8.1842066085 0.7301604236 1.9635589989 H -8.1410244892 -0.2449703004 2.4169966887 H -8.1375380414 1.3912943542 2.8117427811 H -9.0573040802 0.7318642268 1.3676331761 23 # ORCA AIMD Position Step 303, t=303.00 fs, E_Pot=-756.17974065 Hartree Al -1.8960898665 0.5261383837 -0.5822648932 O -2.4464498505 2.3348211810 -0.0694515422 H -1.8918734705 3.1640508409 0.0271217327 H -3.2451878834 2.3162226253 0.4955052402 O -0.1940341204 1.3497522364 -0.9450265694 H 0.0555805245 1.6348950329 -1.8403201579 H 0.5231423845 1.6081387693 -0.3374655115 O -3.4530124924 -0.0084334352 -0.0631451009 H -3.8495151840 -0.6109325799 -0.7461029929 H -7.3132614501 0.8501516473 1.4348233593 O -1.2239563212 -1.1167352479 -1.3080884713 H -0.2887130338 -1.3837596426 -1.4855069244 H -1.7825543052 -1.9158859969 -1.3293962051 O -2.2933544294 1.0268075185 -2.4949612508 H -2.2197704569 0.4457193513 -3.2864155144 H -2.9401446518 1.7307404514 -2.7167883297 O -1.1644476022 -0.0701766410 1.1497207072 H -0.3074730000 -0.2269828397 1.6104660814 H -1.7840703838 -0.7832071718 1.4469448420 N -8.2042602119 0.7306727527 1.9695642267 H -8.1634520744 -0.2388647022 2.4435258597 H -8.1233701889 1.3945196011 2.8482041901 H -9.0990145498 0.7117300163 1.3712835028 23 # ORCA AIMD Position Step 304, t=304.00 fs, E_Pot=-756.17812159 Hartree Al -1.8930350465 0.5246497635 -0.5830768994 O -2.4461260871 2.3308520774 -0.0699152033 H -1.8950124248 3.1493009490 0.0321318886 H -3.2535835568 2.3247924640 0.5054669827 O -0.1864398777 1.3556193462 -0.9458205511 H 0.0774616604 1.6454458832 -1.8435343746 H 0.5295041929 1.6167252694 -0.3351440340 O -3.4488474971 -0.0069077624 -0.0642363987 H -3.8491495370 -0.5889405538 -0.7589015980 H -7.3586597550 0.8635818014 1.4660340955 O -1.2245084318 -1.1141053316 -1.3133041648 H -0.2919613892 -1.3661984561 -1.4942141894 H -1.7727043033 -1.9272091993 -1.3313281677 O -2.2865228633 1.0223164543 -2.4949540301 H -2.2232376433 0.4524830113 -3.2867804578 H -2.9353907864 1.7216955878 -2.7122812809 O -1.1657633232 -0.0685393346 1.1461884083 H -0.3187567241 -0.2364439686 1.6012312529 H -1.7940750917 -0.7610441619 1.4674691039 N -8.2240737938 0.7305271657 1.9770161484 H -8.1859791722 -0.2237363616 2.4628632044 H -8.1179475909 1.3912759202 2.8667073168 H -9.1312597551 0.6984913542 1.3823686211 23 # ORCA AIMD Position Step 305, t=305.00 fs, E_Pot=-756.17810281 Hartree Al -1.8898982816 0.5234537032 -0.5838733332 O -2.4457066337 2.3270091595 -0.0702982702 H -1.9032882790 3.1320682174 0.0390334047 H -3.2579713198 2.3361743769 0.5130366961 O -0.1786742138 1.3614146975 -0.9467131960 H 0.0996411880 1.6571287036 -1.8487073306 H 0.5383648622 1.6258845313 -0.3308927748 O -3.4451148780 -0.0060211391 -0.0657481655 H -3.8510239279 -0.5634227786 -0.7647071693 H -7.3991315203 0.8767559587 1.4880090174 O -1.2249178906 -1.1117530606 -1.3187879843 H -0.2950864429 -1.3498914581 -1.5032702604 H -1.7623034263 -1.9402736194 -1.3335114741 O -2.2796677521 1.0178947340 -2.4948488875 H -2.2261847940 0.4572756978 -3.2888694780 H -2.9317447331 1.7149827442 -2.7079067601 O -1.1672247322 -0.0670044333 1.1428177516 H -0.3269704186 -0.2449542132 1.5929308572 H -1.8044927882 -0.7363712214 1.4889494733 N -8.2444752124 0.7298563032 1.9864538197 H -8.2078370193 -0.2024245854 2.4752034363 H -8.1234048110 1.3813157397 2.8659493239 H -9.1520691868 0.6930717068 1.4021653810 23 # ORCA AIMD Position Step 306, t=306.00 fs, E_Pot=-756.18044068 Hartree Al -1.8866698801 0.5225451773 -0.5846641564 O -2.4455942193 2.3230473298 -0.0704787471 H -1.9125204326 3.1176926838 0.0480224170 H -3.2557355525 2.3493271613 0.5159351094 O -0.1705809637 1.3672430187 -0.9478385605 H 0.1206524727 1.6685581748 -1.8521860566 H 0.5480282776 1.6349642098 -0.3258676283 O -3.4417466420 -0.0056328692 -0.0675250525 H -3.8566491687 -0.5368013165 -0.7660046443 H -7.4262938236 0.8900950570 1.4949473683 O -1.2253873592 -1.1098116001 -1.3245171092 H -0.2957601230 -1.3354286576 -1.5131559631 H -1.7500339597 -1.9523994911 -1.3357522065 O -2.2728256809 1.0136314926 -2.4945811341 H -2.2281408600 0.4585871930 -3.2940353434 H -2.9293085894 1.7110254540 -2.7034328270 O -1.1689408182 -0.0655183795 1.1395575877 H -0.3292727115 -0.2528339139 1.5867172538 H -1.8161454268 -0.7097234581 1.5111069433 N -8.2659578296 0.7288309310 1.9980296609 H -8.2281898919 -0.1806748455 2.4824330611 H -8.1408931458 1.3671261590 2.8486906121 H -9.1627112738 0.6959372433 1.4297291493 23 # ORCA AIMD Position Step 307, t=307.00 fs, E_Pot=-756.18345520 Hartree Al -1.8833497131 0.5219098757 -0.5854591464 O -2.4460129592 2.3187691555 -0.0704449798 H -1.9186026898 3.1110631943 0.0591863876 H -3.2470612912 2.3630337428 0.5137712237 O -0.1620175003 1.3731879605 -0.9492486223 H 0.1392806081 1.6786607018 -1.8513449476 H 0.5565726124 1.6432204032 -0.3214931110 O -3.4386331586 -0.0055603075 -0.0693450004 H -3.8680377818 -0.5120736754 -0.7663028204 H -7.4400009685 0.9029275830 1.4863902496 O -1.2260049691 -1.1083947512 -1.3304746238 H -0.2928879922 -1.3230117549 -1.5241059383 H -1.7351931276 -1.9615856707 -1.3378668335 O -2.2660747189 1.0095914481 -2.4942059449 H -2.2288919344 0.4563454081 -3.3018152687 H -2.9273682470 1.7092843057 -2.6985155870 O -1.1708753948 -0.0640604300 1.1364389503 H -0.3255034337 -0.2600741731 1.5824489541 H -1.8294545707 -0.6814793671 1.5336421811 N -8.2882467372 0.7276686123 2.0112559680 H -8.2462197552 -0.1660709464 2.4876992979 H -8.1702752633 1.3540228400 2.8218732357 H -9.1677147948 0.7069936090 1.4620033104 23 # ORCA AIMD Position Step 308, t=308.00 fs, E_Pot=-756.18477088 Hartree Al -1.8799477219 0.5215241005 -0.5862675643 O -2.4468686159 2.3141985984 -0.0702771327 H -1.9196782239 3.1135191005 0.0720832455 H -3.2349876253 2.3761364307 0.5081596048 O -0.1529188444 1.3792780792 -0.9508968924 H 0.1549559231 1.6870336988 -1.8456037851 H 0.5626639541 1.6501202995 -0.3187400991 O -3.4356841658 -0.0056689911 -0.0710350732 H -3.8866299491 -0.4913266664 -0.7683059830 H -7.4482656525 0.9132881545 1.4675244086 O -1.2266831092 -1.1075528165 -1.3366642827 H -0.2872186321 -1.3123591815 -1.5359778776 H -1.7180522150 -1.9672561611 -1.3396815229 O -2.2595073014 1.0057954019 -2.4938815915 H -2.2284376486 0.4517909393 -3.3100804127 H -2.9247347127 1.7086119312 -2.6928355928 O -1.1728585167 -0.0626554536 1.1335756585 H -0.3182328423 -0.2662681518 1.5787375911 H -1.8442419512 -0.6516993330 1.5561439532 N -8.3103719228 0.7264563190 2.0250861152 H -8.2613366495 -0.1651857102 2.4940783005 H -8.2098878531 1.3500334087 2.7963712415 H -9.1743490644 0.7255315384 1.4941642299 23 # ORCA AIMD Position Step 309, t=309.00 fs, E_Pot=-756.18600403 Hartree Al -1.8764750445 0.5213566390 -0.5871021355 O -2.4477584932 2.3096268510 -0.0700985240 H -1.9169061526 3.1218353733 0.0855296044 H -3.2245055487 2.3877598078 0.5021636870 O -0.1433272976 1.3854751502 -0.9526564414 H 0.1678880638 1.6940331803 -1.8365708031 H 0.5660186933 1.6555249973 -0.3177059107 O -3.4329036110 -0.0059447113 -0.0725768826 H -3.9121649331 -0.4745979863 -0.7722047265 H -7.4608795393 0.9191751424 1.4455836562 O -1.2271909056 -1.1072511627 -1.3431115259 H -0.2808858770 -1.3028739889 -1.5483357780 H -1.6997990469 -1.9704056172 -1.3410228926 O -2.2531968108 1.0022289544 -2.4937898582 H -2.2268844448 0.4466816217 -3.3161311140 H -2.9202835682 1.7078403517 -2.6862445467 O -1.1746843605 -0.0613537647 1.1311101944 H -0.3112238856 -0.2708653525 1.5737944091 H -1.8597593143 -0.6201581639 1.5780676763 N -8.3312630861 0.7249490223 2.0384596769 H -8.2735267540 -0.1795930566 2.5026774340 H -8.2570180712 1.3634068614 2.7836348603 H -9.1902606675 0.7502803149 1.5210701779 23 # ORCA AIMD Position Step 310, t=310.00 fs, E_Pot=-756.18932204 Hartree Al -1.8729481400 0.5213734531 -0.5879764650 O -2.4481840562 2.3054745000 -0.0700055989 H -1.9131383095 3.1303624700 0.0979135087 H -3.2204696934 2.3973327632 0.4988362154 O -0.1333957033 1.3916756887 -0.9543566144 H 0.1789544358 1.7006345382 -1.8275337484 H 0.5674796583 1.6597286308 -0.3175348366 O -3.4304091794 -0.0064851899 -0.0741136749 H -3.9424096322 -0.4600554160 -0.7755510756 H -7.4847283431 0.9195666573 1.4267649633 O -1.2272510810 -1.1073813092 -1.3498452672 H -0.2762548748 -1.2939506098 -1.5606783470 H -1.6821630786 -1.9731376256 -1.3416996308 O -2.2471781515 0.9988670454 -2.4940531086 H -2.2243649444 0.4424187909 -3.3179342883 H -2.9134288733 1.7063045021 -2.6788575405 O -1.1762080202 -0.0601979422 1.1291539140 H -0.3076276377 -0.2735188587 1.5663435902 H -1.8749268695 -0.5865669283 1.5987938977 N -8.3502685019 0.7228251032 2.0508840894 H -8.2835640830 -0.2045458722 2.5120958483 H -8.3090214960 1.3967187281 2.7885944018 H -9.2193455179 0.7794102833 1.5397634320 23 # ORCA AIMD Position Step 311, t=311.00 fs, E_Pot=-756.19220442 Hartree Al -1.8693949518 0.5215391330 -0.5889013550 O -2.4478361806 2.3021152846 -0.0699863971 H -1.9109962565 3.1340822675 0.1077798888 H -3.2249621929 2.4043356581 0.4993207134 O -0.1233478951 1.3977398610 -0.9558432577 H 0.1893016853 1.7080191808 -1.8221669910 H 0.5686761541 1.6633433267 -0.3167383092 O -3.4283723108 -0.0074212275 -0.0758550311 H -3.9740371261 -0.4452540586 -0.7748211390 H -7.5224546388 0.9146041587 1.4149261732 O -1.2266503801 -1.1078091637 -1.3568778713 H -0.2748028398 -1.2852227038 -1.5726764767 H -1.6668014351 -1.9776563379 -1.3415001880 O -2.2414405236 0.9956951161 -2.4946829827 H -2.2210073234 0.4394840959 -3.3149310754 H -2.9043522661 1.7041001608 -2.6710693715 O -1.1773963970 -0.0591927090 1.1277435361 H -0.3087907735 -0.2743224304 1.5561707586 H -1.8886942281 -0.5508514296 1.6177852426 N -8.3674387587 0.7201722568 2.0625677525 H -8.2928178523 -0.2318013619 2.5197744141 H -8.3636054417 1.4429029157 2.8058170538 H -9.2587932395 0.8103847047 1.5512874734 23 # ORCA AIMD Position Step 312, t=312.00 fs, E_Pot=-756.19199203 Hartree Al -1.8658390748 0.5218204671 -0.5898894988 O -2.4467403492 2.2997748407 -0.0698933254 H -1.9117679574 3.1303839560 0.1142699708 H -3.2361152144 2.4080625239 0.5020084938 O -0.1133919145 1.4035499514 -0.9570496725 H 0.1997663933 1.7169828309 -1.8227487094 H 0.5713520377 1.6670587627 -0.3138534090 O -3.4269380599 -0.0088381940 -0.0779535802 H -4.0040562758 -0.4284265480 -0.7673815706 H -7.5726530932 0.9054079896 1.4111832346 O -1.2253183534 -1.1084430646 -1.3641992343 H -0.2765398622 -1.2766532861 -1.5843310626 H -1.6546466754 -1.9850867505 -1.3402233831 O -2.2359285156 0.9927182608 -2.4955715076 H -2.2169355698 0.4372936030 -3.3082237767 H -2.8939124957 1.7020175009 -2.6634838601 O -1.1783381840 -0.0582900472 1.1268230645 H -0.3138739436 -0.2738911941 1.5441989165 H -1.9003365286 -0.5132688899 1.6347932907 N -8.3834925366 0.7174664705 2.0740225287 H -8.3027948681 -0.2535593077 2.5236192778 H -8.4181090911 1.4896223427 2.8250145860 H -9.3009073346 0.8400108557 1.5596571247 23 # ORCA AIMD Position Step 313, t=313.00 fs, E_Pot=-756.18940411 Hartree Al -1.8623074132 0.5221855665 -0.5909509981 O -2.4451906184 2.2984855604 -0.0695212714 H -1.9150360962 3.1196781064 0.1173136476 H -3.2494846456 2.4076936508 0.5035899060 O -0.1036289669 1.4090658719 -0.9580316115 H 0.2104073918 1.7274596816 -1.8288248797 H 0.5765522687 1.6713358912 -0.3082418817 O -3.4261484405 -0.0107375900 -0.0804482491 H -4.0308717170 -0.4090691601 -0.7525095901 H -7.6303003592 0.8939129896 1.4136733808 O -1.2233470544 -1.1092830971 -1.3717788912 H -0.2799821236 -1.2685182878 -1.5960047777 H -1.6455746926 -1.9947457004 -1.3377313558 O -2.2305591988 0.9899686087 -2.4965246786 H -2.2122876818 0.4344250609 -3.3001944735 H -2.8832795843 1.7011624245 -2.6567912482 O -1.1792096254 -0.0573916568 1.1262528633 H -0.3201939804 -0.2732646603 1.5322330059 H -1.9096619617 -0.4744154383 1.6499824817 N -8.3995042997 0.7152265539 2.0857205126 H -8.3147636520 -0.2648806833 2.5228640839 H -8.4694595182 1.5261317217 2.8380052914 H -9.3377230893 0.8649646723 1.5691835596 23 # ORCA AIMD Position Step 314, t=314.00 fs, E_Pot=-756.18673794 Hartree Al -1.8588277152 0.5226032405 -0.5920948908 O -2.4435839747 2.2980800792 -0.0687239774 H -1.9188029052 3.1051892480 0.1176271196 H -3.2605682330 2.4026402322 0.5009213592 O -0.0940313684 1.4143317711 -0.9589210000 H 0.2205642302 1.7385756195 -1.8374792781 H 0.5841584225 1.6762181171 -0.3005412524 O -3.4259160655 -0.0130372623 -0.0832534662 H -4.0547495800 -0.3879464425 -0.7315653782 H -7.6875224935 0.8826778667 1.4176036673 O -1.2209382949 -1.1104069545 -1.3795696869 H -0.2827568283 -1.2612912915 -1.6083033470 H -1.6386386953 -2.0044987240 -1.3339944682 O -2.2252530455 0.9875012029 -2.4973302992 H -2.2072462007 0.4292440837 -3.2935556393 H -2.8734346532 1.7024213005 -2.6516446714 O -1.1802053724 -0.0563730001 1.1258512768 H -0.3243447820 -0.2736389948 1.5223506313 H -1.9169763720 -0.4351088666 1.6639117439 N -8.4165925614 0.7138358820 2.0980583364 H -8.3295990099 -0.2642858669 2.5181955304 H -8.5147412982 1.5459137247 2.8407256437 H -9.3640930810 0.8824169132 1.5827523107 23 # ORCA AIMD Position Step 315, t=315.00 fs, E_Pot=-756.18638362 Hartree Al -1.8554271449 0.5230434086 -0.5933308270 O -2.4422682260 2.2982343652 -0.0674846148 H -1.9200860497 3.0920039947 0.1165162889 H -3.2666623678 2.3928404504 0.4923492353 O -0.0844915353 1.4194361146 -0.9598370740 H 0.2293493164 1.7491615718 -1.8449324979 H 0.5930453926 1.6813713270 -0.2924683488 O -3.4260336374 -0.0155926494 -0.0861813629 H -4.0777508757 -0.3667579922 -0.7075814779 H -7.7360494472 0.8742715543 1.4169720212 O -1.2183005839 -1.1119112128 -1.3875184099 H -0.2826871171 -1.2554686710 -1.6218090405 H -1.6326454852 -2.0118808851 -1.3290959034 O -2.2199648037 0.9853724444 -2.4978453005 H -2.2020672832 0.4208027478 -3.2900514383 H -2.8647191506 1.7059497500 -2.6485636407 O -1.1814366982 -0.0551248044 1.1254604467 H -0.3240143013 -0.2759041729 1.5160413316 H -1.9228521668 -0.3962261419 1.6773662410 N -8.4356359107 0.7135543792 2.1112981203 H -8.3477164740 -0.2536666730 2.5116154994 H -8.5516068089 1.5466713965 2.8328030963 H -9.3785467116 0.8903939276 1.6013472265 23 # ORCA AIMD Position Step 316, t=316.00 fs, E_Pot=-756.18875141 Hartree Al -1.8521371015 0.5234764289 -0.5946675750 O -2.4414193093 2.2985902888 -0.0659143442 H -1.9161948476 3.0850777688 0.1154099642 H -3.2675449053 2.3788446463 0.4781350553 O -0.0749061069 1.4244557086 -0.9608271046 H 0.2361510852 1.7583049844 -1.8482023879 H 0.6017371780 1.6863132016 -0.2860898742 O -3.4262319832 -0.0182429058 -0.0890114801 H -4.1028349850 -0.3474075599 -0.6841066773 H -7.7710615637 0.8703036847 1.4082133468 O -1.2155516428 -1.1138516081 -1.3955776504 H -0.2788716860 -1.2514037946 -1.6367970057 H -1.6266697812 -2.0151808783 -1.3231774106 O -2.2146956004 0.9836116480 -2.4980532385 H -2.1970872266 0.4094751711 -3.2895853455 H -2.8567292300 1.7110308823 -2.6478932433 O -1.1828594532 -0.0535910663 1.1250030595 H -0.3194037435 -0.2802751734 1.5135764641 H -1.9277975999 -0.3585211745 1.6910793759 N -8.4569589388 0.7145757169 2.1253389986 H -8.3690107772 -0.2380113935 2.5062296952 H -8.5785002515 1.5300444246 2.8170564183 H -9.3832041662 0.8879525284 1.6240751920 23 # ORCA AIMD Position Step 317, t=317.00 fs, E_Pot=-756.19053079 Hartree Al -1.8489939837 0.5238733133 -0.5961117807 O -2.4409199873 2.2989367098 -0.0642084547 H -1.9065755749 3.0864425880 0.1152027646 H -3.2655822498 2.3617410777 0.4604125369 O -0.0652430384 1.4294143903 -0.9618507537 H 0.2409469457 1.7657267516 -1.8461994528 H 0.6091466788 1.6906808751 -0.2829908865 O -3.4262988385 -0.0208738043 -0.0916000913 H -4.1319851569 -0.3310034950 -0.6634562195 H -7.7939070226 0.8707246146 1.3935095952 O -1.2126633243 -1.1162023134 -1.4037208257 H -0.2722431744 -1.2492268044 -1.6530514117 H -1.6203892936 -2.0141571477 -1.3163607399 O -2.2094795497 0.9822060933 -2.4980579961 H -2.1926737897 0.3968983058 -3.2903338742 H -2.8485789816 1.7163671683 -2.6498092216 O -1.1842904485 -0.0517820597 1.1245002866 H -0.3132463534 -0.2862286999 1.5140197343 H -1.9319526222 -0.3225010123 1.7054369156 N -8.4801220398 0.7169357028 2.1395002043 H -8.3928181573 -0.2242322193 2.5056088898 H -8.5949387340 1.5022500803 2.7998181592 H -9.3836681337 0.8753393049 1.6481548241 23 # ORCA AIMD Position Step 318, t=318.00 fs, E_Pot=-756.18907681 Hartree Al -1.8460259058 0.5242102803 -0.5976720449 O -2.4403540664 2.2993003366 -0.0625841838 H -1.8936445439 3.0939944511 0.1159576661 H -3.2649746827 2.3428986235 0.4425076935 O -0.0555595593 1.4342728140 -0.9627992813 H 0.2443571107 1.7719000793 -1.8400134778 H 0.6150662763 1.6944124534 -0.2837058679 O -3.4261957199 -0.0234627356 -0.0939508865 H -4.1645806284 -0.3172588254 -0.6455659135 H -7.8102683821 0.8742629628 1.3794786326 O -1.2094857278 -1.1188495562 -1.4119534056 H -0.2650762744 -1.2489009342 -1.6699755967 H -1.6141240255 -2.0101253153 -1.3086631905 O -2.2043521380 0.9811107498 -2.4980144093 H -2.1891380839 0.3851882589 -3.2898000354 H -2.8393476031 1.7206406855 -2.6543541060 O -1.1855165676 -0.0497522214 1.1240399878 H -0.3092664310 -0.2928545584 1.5158832395 H -1.9349405314 -0.2883389092 1.7203145103 N -8.5041271614 0.7202528962 2.1526895569 H -8.4180975228 -0.2183235729 2.5125601959 H -8.6017342990 1.4744354043 2.7909632297 H -9.3881865328 0.8539752707 1.6693765495 23 # ORCA AIMD Position Step 319, t=319.00 fs, E_Pot=-756.18822131 Hartree Al -1.8432544749 0.5244692534 -0.5993571253 O -2.4391983814 2.2998644595 -0.0612144196 H -1.8816315155 3.1031700952 0.1172474780 H -3.2698095538 2.3235938494 0.4275380215 O -0.0459901144 1.4389380430 -0.9635326617 H 0.2474760233 1.7779190344 -1.8324931676 H 0.6202938108 1.6977966342 -0.2875575912 O -3.4260605690 -0.0260614892 -0.0961938275 H -4.1973255721 -0.3047923667 -0.6283883375 H -7.8261791139 0.8793734736 1.3729818205 O -1.2058293322 -1.1216189611 -1.4203050088 H -0.2598134070 -1.2503626084 -1.6868934741 H -1.6086275401 -2.0054338770 -1.2999625547 O -2.1993233301 0.9802734832 -2.4980479066 H -2.1866645866 0.3759805989 -3.2860525935 H -2.8285004006 1.7230530303 -2.6614975533 O -1.1864006060 -0.0475618098 1.1237250351 H -0.3103340479 -0.2993313110 1.5179003466 H -1.9360342094 -0.2559527676 1.7351374776 N -8.5279163836 0.7236656560 2.1638785526 H -8.4437795356 -0.2221119409 2.5279072233 H -8.6006305477 1.4597555978 2.8013380661 H -9.4050748418 0.8260600012 1.6836569293 23 # ORCA AIMD Position Step 320, t=320.00 fs, E_Pot=-756.19218264 Hartree Al -1.8407001524 0.5246378323 -0.6011723316 O -2.4371196473 2.3008073170 -0.0601613459 H -1.8745324631 3.1097420717 0.1187019075 H -3.2813998537 2.3047998869 0.4167890488 O -0.0367195000 1.4432883763 -0.9639344695 H 0.2514618272 1.7850619740 -1.8270674025 H 0.6263502268 1.7013716633 -0.2929399506 O -3.4260933392 -0.0287318956 -0.0984781989 H -4.2260095914 -0.2921157791 -0.6095826294 H -7.8455647178 0.8847717102 1.3782522073 O -1.2015678719 -1.1243328579 -1.4287925918 H -0.2579640528 -1.2536347431 -1.7033250740 H -1.6046424750 -2.0023935557 -1.2900888586 O -2.1943764762 0.9796599405 -2.4982027401 H -2.1852874552 0.3698136867 -3.2784993268 H -2.8160988358 1.7235852012 -2.6711712663 O -1.1869286244 -0.0452488059 1.1236281069 H -0.3173411553 -0.3052487138 1.5194949552 H -1.9345063974 -0.2252194352 1.7491035473 N -8.5508878040 0.7264132489 2.1726478640 H -8.4689785049 -0.2324223151 2.5502237498 H -8.5932976830 1.4645302664 2.8353591808 H -9.4381865722 0.7939619639 1.6896990519 23 # ORCA AIMD Position Step 321, t=321.00 fs, E_Pot=-756.19669258 Hartree Al -1.8383839186 0.5247094734 -0.6031155161 O -2.4341365288 2.3021918569 -0.0593610518 H -1.8747625068 3.1114878954 0.1203007418 H -3.2971162881 2.2872374862 0.4091662540 O -0.0279310312 1.4472165502 -0.9639703450 H 0.2570321317 1.7941896266 -1.8261669207 H 0.6348840009 1.7057060614 -0.2979569522 O -3.4264302413 -0.0314967575 -0.1008900227 H -4.2474292641 -0.2783411762 -0.5878361120 H -7.8697336253 0.8895366500 1.3961800402 O -1.1967104970 -1.1268714961 -1.4373844786 H -0.2595689339 -1.2588572161 -1.7191461828 H -1.6024407590 -2.0021968372 -1.2789965149 O -2.1894790386 0.9792669201 -2.4984310201 H -2.1849088038 0.3659428553 -3.2680631132 H -2.8027801999 1.7229923843 -2.6832723352 O -1.1871990861 -0.0428176795 1.1237641425 H -0.3289572251 -0.3107473337 1.5208769595 H -1.9300492318 -0.1961233188 1.7615195245 N -8.5730891824 0.7284136945 2.1794405349 H -8.4929448051 -0.2431998846 2.5765445814 H -8.5812898923 1.4824324391 2.8858051072 H -9.4841756002 0.7600108939 1.6903717745 23 # ORCA AIMD Position Step 322, t=322.00 fs, E_Pot=-756.19672448 Hartree Al -1.8363208386 0.5246823470 -0.6051811618 O -2.4305672931 2.3039128307 -0.0586889773 H -1.8824957727 3.1089441986 0.1224738373 H -3.3118349156 2.2715056704 0.4021703907 O -0.0197096950 1.4506939045 -0.9637197483 H 0.2640611536 1.8051989499 -1.8297883517 H 0.6468416105 1.7110968133 -0.3013564742 O -3.4270544583 -0.0343242273 -0.1034190203 H -4.2608479776 -0.2634755754 -0.5634422476 H -7.8973506902 0.8932680348 1.4242686897 O -1.1914147387 -1.1292218866 -1.4460036649 H -0.2631544826 -1.2662754711 -1.7346638282 H -1.6015167345 -2.0042545394 -1.2669315850 O -2.1845883564 0.9791274158 -2.4986155675 H -2.1853352916 0.3625536316 -3.2568236957 H -2.7894511400 1.7224680426 -2.6976546253 O -1.1873814972 -0.0402346096 1.1240810637 H -0.3420621985 -0.3164860316 1.5229067131 H -1.9230416439 -0.1687366667 1.7721069076 N -8.5950566184 0.7300102607 2.1852450665 H -8.5150543484 -0.2485420280 2.6035796076 H -8.5669579738 1.5007915528 2.9390412238 H -9.5346471486 0.7266032039 1.6911003597 23 # ORCA AIMD Position Step 323, t=323.00 fs, E_Pot=-756.19327499 Hartree Al -1.8345157520 0.5245571615 -0.6073649909 O -2.4268416066 2.3057117950 -0.0580545490 H -1.8958376244 3.1051998254 0.1260633760 H -3.3207240465 2.2581087376 0.3934684522 O -0.0119979483 1.4537894482 -0.9633316421 H 0.2716643990 1.8170420057 -1.8355726527 H 0.6619092121 1.7173603195 -0.3031530847 O -3.4277750349 -0.0371388436 -0.1059708972 H -4.2683629906 -0.2482904233 -0.5381288310 H -7.9247436475 0.8961891681 1.4571395352 O -1.1859257980 -1.1314607315 -1.4545498141 H -0.2663806794 -1.2761788297 -1.7504893228 H -1.6007672376 -2.0066132779 -1.2544376561 O -2.1796664665 0.9792995404 -2.4986307933 H -2.1863421723 0.3574794299 -3.2470856089 H -2.7768431337 1.7231059753 -2.7140937691 O -1.1876377291 -0.0374439210 1.1244848424 H -0.3530194264 -0.3233537318 1.5266061231 H -1.9145446319 -0.1431386814 1.7811221403 N -8.6174957593 0.7314636045 2.1911285576 H -8.5347958990 -0.2446553480 2.6286526607 H -8.5533524242 1.5095503187 2.9833651347 H -9.5810115480 0.6961641922 1.6968646977 23 # ORCA AIMD Position Step 324, t=324.00 fs, E_Pot=-756.19053534 Hartree Al -1.8329670056 0.5243346733 -0.6096642531 O -2.4233279202 2.3072482445 -0.0574511626 H -1.9116434454 3.1048907274 0.1321458784 H -3.3211790901 2.2473875707 0.3818733035 O -0.0046326020 1.4566331807 -0.9629428122 H 0.2786618891 1.8282562345 -1.8402109382 H 0.6785937229 1.7238577879 -0.3045132765 O -3.4282682235 -0.0398441546 -0.1084050769 H -4.2742203740 -0.2339638097 -0.5144352817 H -7.9468923308 0.8990029844 1.4878639326 O -1.1804758476 -1.1336943378 -1.4629274410 H -0.2671319600 -1.2887727088 -1.7672201689 H -1.5989903160 -2.0070402096 -1.2421927009 O -2.1747007210 0.9798370591 -2.4984200521 H -2.1877251536 0.3492057815 -3.2402160631 H -2.7651477799 1.7253934835 -2.7322129565 O -1.1880314509 -0.0344037540 1.1248916948 H -0.3593592145 -0.3319655474 1.5324532686 H -1.9060333094 -0.1193599098 1.7892214359 N -8.6410461647 0.7328529115 2.1980086150 H -8.5517460172 -0.2305771820 2.6501969059 H -8.5435182061 1.5037342024 3.0118329119 H -9.6173854203 0.6709149211 1.7106575456 23 # ORCA AIMD Position Step 325, t=325.00 fs, E_Pot=-756.19151571 Hartree Al -1.8316700670 0.5240145020 -0.6120754167 O -2.4201847372 2.3082453260 -0.0569498115 H -1.9270744972 3.1120089430 0.1415741656 H -3.3137074784 2.2394241374 0.3677033154 O 0.0025696261 1.4593539055 -0.9626207156 H 0.2840759307 1.8376018092 -1.8410696559 H 0.6948640696 1.7297358633 -0.3070378237 O -3.4282020719 -0.0423557957 -0.1105987667 H -4.2828050120 -0.2215149946 -0.4946476171 H -7.9600267208 0.9022693800 1.5108689046 O -1.1751858516 -1.1359991985 -1.4710743229 H -0.2646642887 -1.3039866564 -1.7850266324 H -1.5954021336 -2.0040945505 -1.2307720125 O -2.1697159849 0.9807532312 -2.4980491956 H -2.1893045496 0.3376538620 -3.2358707053 H -2.7539425568 1.7290275339 -2.7514245154 O -1.1884773985 -0.0311231208 1.1252837502 H -0.3609984428 -0.3421868002 1.5398365246 H -1.8989456711 -0.0973735764 1.7971187668 N -8.6660313248 0.7341955421 2.2064501269 H -8.5655169676 -0.2083021761 2.6679406528 H -8.5400603799 1.4827430032 3.0219258767 H -9.6413796053 0.6526592398 1.7332706831 23 # ORCA AIMD Position Step 326, t=326.00 fs, E_Pot=-756.19478499 Hartree Al -1.8306034119 0.5235944301 -0.6145960677 O -2.4172677744 2.3086523500 -0.0566585517 H -1.9410780556 3.1274805516 0.1543957197 H -3.3020451834 2.2339521178 0.3527408334 O 0.0097317320 1.4620313341 -0.9623528088 H 0.2873835346 1.8444308947 -1.8370838863 H 0.7088602810 1.7341932639 -0.3120150692 O -3.4274071313 -0.0446352622 -0.1125051467 H -4.2961200896 -0.2112928014 -0.4797580237 H -7.9644132152 0.9057280854 1.5246689025 O -1.1700278609 -1.1383916461 -1.4789732751 H -0.2600922272 -1.3213209968 -1.8034225252 H -1.5899065620 -1.9976620069 -1.2204622429 O -2.1647749605 0.9820071000 -2.4976943894 H -2.1908972787 0.3242304476 -3.2321191283 H -2.7423686366 1.7330674289 -2.7709381417 O -1.1887850875 -0.0276706145 1.1257299322 H -0.3601424905 -0.3530632935 1.5471055808 H -1.8941228689 -0.0771068756 1.8051168746 N -8.6922226530 0.7355503577 2.2164551506 H -8.5756977938 -0.1827938166 2.6830080960 H -8.5448490879 1.4498063039 3.0152253379 H -9.6543291193 0.6425744122 1.7634080200 23 # ORCA AIMD Position Step 327, t=327.00 fs, E_Pot=-756.19539115 Hartree Al -1.8297634436 0.5230809876 -0.6172131721 O -2.4141729095 2.3086965613 -0.0566599842 H -1.9549004574 3.1480769477 0.1695316062 H -3.2917201927 2.2303902761 0.3394444589 O 0.0168663827 1.4646576622 -0.9620636745 H 0.2887550975 1.8490714850 -1.8295394193 H 0.7199260440 1.7368908211 -0.3194636546 O -3.4259718429 -0.0467038319 -0.1141866863 H -4.3121505638 -0.2027945786 -0.4690043234 H -7.9651850628 0.9081534869 1.5323905325 O -1.1648611963 -1.1408187477 -1.4866581054 H -0.2555596627 -1.3399553799 -1.8215173559 H -1.5831884683 -1.9891068191 -1.2111050784 O -2.1599386765 0.9835203954 -2.4975638103 H -2.1923179095 0.3109337502 -3.2266015874 H -2.7296156941 1.7365381668 -2.7899325299 O -1.1887659358 -0.0241406276 1.1263516277 H -0.3596780521 -0.3633445818 1.5523953114 H -1.8916157881 -0.0584589355 1.8129096735 N -8.7188453822 0.7369389974 2.2274526729 H -8.5819413143 -0.1604150064 2.6972469966 H -8.5586829126 1.4118190154 2.9974352891 H -9.6609508709 0.6410495449 1.7981085176 23 # ORCA AIMD Position Step 328, t=328.00 fs, E_Pot=-756.19165700 Hartree Al -1.8291272374 0.5224812284 -0.6199194091 O -2.4104595586 2.3087547759 -0.0569763269 H -1.9706042394 3.1685269765 0.1852642457 H -3.2880238802 2.2279644050 0.3299763741 O 0.0238947558 1.4671587033 -0.9616442181 H 0.2888121164 1.8525386955 -1.8212493041 H 0.7284827970 1.7378960501 -0.3283950690 O -3.4241562925 -0.0486163086 -0.1157589319 H -4.3264278905 -0.1951210003 -0.4607166658 H -7.9691726805 0.9082195151 1.5386401171 O -1.1595044848 -1.1431893019 -1.4941984507 H -0.2533100629 -1.3589410105 -1.8383721652 H -1.5763842662 -1.9806059647 -1.2021926712 O -2.1552439232 0.9852112327 -2.4978209660 H -2.1933950206 0.2994614231 -3.2174797928 H -2.7151598982 1.7388153214 -2.8077603027 O -1.1883199629 -0.0206088378 1.1272766556 H -0.3619034600 -0.3719955845 1.5542818670 H -1.8906937679 -0.0413120539 1.8196162354 N -8.7448973426 0.7381390083 2.2385232938 H -8.5841652443 -0.1472242786 2.7125001759 H -8.5806671296 1.3798714525 2.9793000613 H -9.6693326856 0.6474708887 1.8329672791 23 # ORCA AIMD Position Step 329, t=329.00 fs, E_Pot=-756.18882997 Hartree Al -1.8286657725 0.5218061316 -0.6227103193 O -2.4059394042 2.3091627818 -0.0575265340 H -1.9896049899 3.1841155540 0.1999164973 H -3.2927471261 2.2260263026 0.3247846887 O 0.0306789777 1.4694214808 -0.9610009599 H 0.2883586148 1.8561655528 -1.8155929914 H 0.7359473018 1.7376616440 -0.3370035388 O -3.4222178760 -0.0504259139 -0.1173252868 H -4.3346787854 -0.1875222954 -0.4534163012 H -7.9819388798 0.9052351325 1.5469268343 O -1.1538284292 -1.1454180411 -1.5016620473 H -0.2545914923 -1.3774804773 -1.8534221160 H -1.5706124879 -1.9742088373 -1.1931336307 O -2.1506825005 0.9870205887 -2.4985297761 H -2.1940154000 0.2904734244 -3.2041728650 H -2.6989837395 1.7399553163 -2.8241094636 O -1.1874670598 -0.0170998959 1.1285831023 H -0.3675280181 -0.3786370992 1.5522944917 H -1.8903144317 -0.0255781793 1.8241973841 N -8.7695062643 0.7385714859 2.2487770521 H -8.5830591097 -0.1459073785 2.7292013471 H -8.6083822433 1.3667977777 2.9742131759 H -9.6885297667 0.6604324964 1.8633880434 23 # ORCA AIMD Position Step 330, t=330.00 fs, E_Pot=-756.19203053 Hartree Al -1.8283485582 0.5210704950 -0.6255770365 O -2.4008014151 2.3100988051 -0.0581345532 H -2.0119150798 3.1923095887 0.2123317483 H -3.3030356475 2.2242125778 0.3222449499 O 0.0370699452 1.4713432618 -0.9601125592 H 0.2879664831 1.8609376035 -1.8149702997 H 0.7440998380 1.7368009869 -0.3433191478 O -3.4202813706 -0.0521578083 -0.1189347477 H -4.3348145508 -0.1797132272 -0.4464981562 H -8.0063159014 0.8994182691 1.5585863411 O -1.1478300357 -1.1474694201 -1.5090598640 H -0.2591796153 -1.3950779826 -1.8666599183 H -1.5664829330 -1.9708728000 -1.1836485273 O -2.1462105472 0.9889237399 -2.4996416853 H -2.1941650493 0.2833745567 -3.1875232527 H -2.6815926294 1.7407005757 -2.8390245564 O -1.1863285211 -0.0135844789 1.1302606051 H -0.3754621184 -0.3836832124 1.5470097516 H -1.8896419450 -0.0112518573 1.8259362055 N -8.7921577269 0.7376773279 2.2578769837 H -8.5804589332 -0.1544809425 2.7458910757 H -8.6396885290 1.3798303391 2.9900540743 H -9.7238010060 0.6782735964 1.8866082213 23 # ORCA AIMD Position Step 331, t=331.00 fs, E_Pot=-756.19660728 Hartree Al -1.8281439588 0.5202937932 -0.6284990460 O -2.3955036331 2.3115496153 -0.0586056389 H -2.0360635308 3.1933407833 0.2221091614 H -3.3133489481 2.2223407150 0.3196538066 O 0.0429646349 1.4728830497 -0.9590599037 H 0.2876751288 1.8669032608 -1.8194758286 H 0.7541671095 1.7357721427 -0.3460738238 O -3.4182888703 -0.0538005947 -0.1205677327 H -4.3277861127 -0.1719297311 -0.4404205035 H -8.0418932251 0.8918702477 1.5725540230 O -1.1416612723 -1.1493752269 -1.5163086648 H -0.2654483821 -1.4115730520 -1.8786109508 H -1.5638420518 -1.9700156249 -1.1740542839 O -2.1417733669 0.9909290278 -2.5010164770 H -2.1939547031 0.2765510723 -3.1695169596 H -2.6638503630 1.7421935808 -2.8528103880 O -1.1850829654 -0.0099970306 1.1321974019 H -0.3832024463 -0.3882250213 1.5398506140 H -1.8884053977 0.0015706151 1.8248024862 N -8.8128471994 0.7354730133 2.2663875986 H -8.5790888707 -0.1677299137 2.7600843715 H -8.6744548502 1.4139552346 3.0216795750 H -9.7723961072 0.6994538674 1.9031762397 23 # ORCA AIMD Position Step 332, t=332.00 fs, E_Pot=-756.19638670 Hartree Al -1.8280177391 0.5194963343 -0.6314537400 O -2.3905441262 2.3133328906 -0.0588177841 H -2.0595195844 3.1901238489 0.2297149721 H -3.3185738763 2.2202140247 0.3145982705 O 0.0483675600 1.4740870742 -0.9579885732 H 0.2870486848 1.8731432729 -1.8268211172 H 0.7661287887 1.7346312498 -0.3453520155 O -3.4160118395 -0.0553195983 -0.1221510520 H -4.3173359637 -0.1647721825 -0.4365069699 H -8.0851134768 0.8843945456 1.5855141803 O -1.1355635625 -1.1512205073 -1.5232700325 H -0.2709971474 -1.4271197287 -1.8901580044 H -1.5619110949 -1.9698964647 -1.1651813387 O -2.1373153696 0.9930701419 -2.5024831927 H -2.1936041671 0.2680692185 -3.1524781479 H -2.6465832944 1.7454625347 -2.8658946111 O -1.1838929953 -0.0062541266 1.1342133210 H -0.3878972313 -0.3936219571 1.5325332258 H -1.8869799564 0.0127617815 1.8215556143 N -8.8321935528 0.7324643304 2.2753970042 H -8.5817541598 -0.1799747155 2.7696557785 H -8.7133542064 1.4562070085 3.0559693088 H -9.8250068466 0.7224203079 1.9161586111 23 # ORCA AIMD Position Step 333, t=333.00 fs, E_Pot=-756.19282609 Hartree Al -1.8279322909 0.5186969611 -0.6344252967 O -2.3862757241 2.3151736583 -0.0587607906 H -2.0794470692 3.1872159753 0.2362722632 H -3.3161260119 2.2175133170 0.3058027016 O 0.0533855259 1.4750588877 -0.9570295455 H 0.2855336704 1.8783208422 -1.8336134502 H 0.7786929251 1.7330179240 -0.3425463002 O -3.4131453338 -0.0566786926 -0.1235943744 H -4.3084031537 -0.1589060563 -0.4363950435 H -8.1303582515 0.8791392460 1.5926721924 O -1.1297556645 -1.1531035228 -1.5298178796 H -0.2737257387 -1.4419705007 -1.9021417150 H -1.5597431671 -1.9685890246 -1.1579944616 O -2.1327930142 0.9953779498 -2.5039217466 H -2.1933754337 0.2567090874 -3.1380407361 H -2.6302116334 1.7509260339 -2.8786344442 O -1.1828193972 -0.0022903947 1.1361278358 H -0.3878455711 -0.4008180900 1.5262860363 H -1.8861917795 0.0222074028 1.8175301709 N -8.8512121365 0.7292180835 2.2859003462 H -8.5905807100 -0.1872468904 2.7737083602 H -8.7560754053 1.4943917836 3.0814539149 H -9.8714032282 0.7453787682 1.9289270109 23 # ORCA AIMD Position Step 334, t=334.00 fs, E_Pot=-756.19097267 Hartree Al -1.8278450492 0.5179131093 -0.6374053615 O -2.3828130378 2.3168331686 -0.0585112310 H -2.0935616603 3.1888082338 0.2429417543 H -3.3066273440 2.2137826902 0.2933643816 O 0.0581565003 1.4758990951 -0.9562436101 H 0.2828257579 1.8813581748 -1.8369640677 H 0.7899749372 1.7303954623 -0.3396356058 O -3.4094771809 -0.0578615170 -0.1248391299 H -4.3044915297 -0.1547341760 -0.4412095743 H -8.1724413296 0.8779791819 1.5897766466 O -1.1243451441 -1.1550989093 -1.5358868214 H -0.2728218749 -1.4561279308 -1.9149047736 H -1.5566876064 -1.9648931904 -1.1531980294 O -2.1281909515 0.9978429173 -2.5053150258 H -2.1934783420 0.2428120428 -3.1264938307 H -2.6146233978 1.7581469604 -2.8911369789 O -1.1817830650 0.0019044825 1.1378215502 H -0.3835282897 -0.4097689315 1.5213406325 H -1.8868713264 0.0297835686 1.8141502407 N -8.8708658169 0.7262073629 2.2984860624 H -8.6066589726 -0.1881160748 2.7727410052 H -8.8011815438 1.5206160080 3.0917590009 H -9.9044534632 0.7663573593 1.9437760155 23 # ORCA AIMD Position Step 335, t=335.00 fs, E_Pot=-756.19276633 Hartree Al -1.8277089021 0.5171640103 -0.6403865962 O -2.3800043412 2.3182469434 -0.0581753852 H -2.1008782455 3.1964146938 0.2501229668 H -3.2937062994 2.2084853702 0.2786375344 O 0.0627696661 1.4766547412 -0.9556098779 H 0.2790596828 1.8818900055 -1.8355795258 H 0.7983929493 1.7263606687 -0.3383095159 O -3.4050365958 -0.0588836179 -0.1258979447 H -4.3054936064 -0.1522039768 -0.4508499224 H -8.2095360681 0.8817620302 1.5759809439 O -1.1193029553 -1.1572347971 -1.5414859835 H -0.2690945763 -1.4691292613 -1.9280751584 H -1.5526567473 -1.9588127559 -1.1509848349 O -2.1235276724 1.0003996637 -2.5067394856 H -2.1940136319 0.2283085203 -3.1169164843 H -2.5993283767 1.7659827924 -2.9032224379 O -1.1806111983 0.0062777380 1.1392595796 H -0.3774104575 -0.4194251087 1.5170506725 H -1.8893405237 0.0353216821 1.8123759786 N -8.8916802622 0.7238704799 2.3131642246 H -8.6299212878 -0.1838081752 2.7685511027 H -8.8465851308 1.5311254067 3.0850866586 H -9.9212782176 0.7834115103 1.9616241509 23 # ORCA AIMD Position Step 336, t=336.00 fs, E_Pot=-756.19563418 Hartree Al -1.8274730068 0.5164722644 -0.6433578312 O -2.3774859020 2.3195729837 -0.0578399667 H -2.1019377724 3.2079238112 0.2570951652 H -3.2829515194 2.2011306432 0.2637966153 O 0.0672168532 1.4772956484 -0.9550406073 H 0.2748246167 1.8804274034 -1.8301687297 H 0.8033387319 1.7208558566 -0.3393487585 O -3.4000955700 -0.0597862372 -0.1268538240 H -4.3077875583 -0.1508866110 -0.4639651109 H -8.2440497445 0.8899026769 1.5552781588 O -1.1144998437 -1.1594807384 -1.5466844433 H -0.2644653877 -1.4801488618 -1.9407389185 H -1.5481677500 -1.9515846683 -1.1509692805 O -2.1188427314 1.0029464672 -2.5083065638 H -2.1949788906 0.2158783582 -3.1079373644 H -2.5837740973 1.7730667621 -2.9145627696 O -1.1791392610 0.0107429275 1.1404769857 H -0.3726731949 -0.4282909597 1.5124803008 H -1.8930904872 0.0386100021 1.8123266004 N -8.9136063228 0.7226256517 2.3293135092 H -8.6591698358 -0.1778803377 2.7639403523 H -8.8898970553 1.5259520132 3.0635651375 H -9.9233701089 0.7948480772 1.9820011930 23 # ORCA AIMD Position Step 337, t=337.00 fs, E_Pot=-756.19611118 Hartree Al -1.8270854076 0.5158629027 -0.6463067109 O -2.3748572820 2.3210881284 -0.0575438811 H -2.0983319818 3.2189883227 0.2624820735 H -3.2794795662 2.1915202516 0.2508938301 O 0.0713918729 1.4777206483 -0.9544121761 H 0.2710273236 1.8782311748 -1.8231775344 H 0.8054703644 1.7142249349 -0.3423791963 O -3.3950123109 -0.0606179140 -0.1278174880 H -4.3065945647 -0.1502649159 -0.4787032682 H -8.2803331258 0.9007721944 1.5345774453 O -1.1097752732 -1.1617558728 -1.5515816324 H -0.2609458047 -1.4883660563 -1.9519085378 H -1.5441305151 -1.9452333398 -1.1523507582 O -2.1141677943 1.0053863056 -2.5100978167 H -2.1963248744 0.2077840134 -3.0985676378 H -2.5676204695 1.7783687412 -2.9249111185 O -1.1772942958 0.0152295839 1.1415410554 H -0.3717579326 -0.4351659737 1.5070008533 H -1.8968879351 0.0394483756 1.8133107334 N -8.9361791581 0.7227075683 2.3458863980 H -8.6924389496 -0.1751042036 2.7620438090 H -8.9287372338 1.5094262724 3.0333388313 H -9.9166429628 0.7994820191 2.0030098136 23 # ORCA AIMD Position Step 338, t=338.00 fs, E_Pot=-756.19325555 Hartree Al -1.8264944016 0.5153630485 -0.6492234098 O -2.3719168466 2.3230130609 -0.0572637496 H -2.0918964365 3.2254604053 0.2650782218 H -3.2848719920 2.1800803524 0.2407722088 O 0.0751260972 1.4777926872 -0.9536159753 H 0.2686221334 1.8768514541 -1.8177657719 H 0.8065211479 1.7071086932 -0.3460573742 O -3.3900565662 -0.0614172200 -0.1288754085 H -4.2985695764 -0.1500100052 -0.4936255658 H -8.3217826753 0.9124864760 1.5203963772 O -1.1050154798 -1.1639619667 -1.5562617359 H -0.2597107320 -1.4933280420 -1.9609811348 H -1.5414063944 -1.9417193533 -1.1543173450 O -2.1095043907 1.0076608874 -2.5121240716 H -2.1980289550 0.2049994746 -3.0887160493 H -2.5508850050 1.7815837403 -2.9342834707 O -1.1751191885 0.0197193525 1.1425058068 H -0.3754424622 -0.4396754557 1.5006130285 H -1.8992785748 0.0377130468 1.8142559736 N -8.9587369203 0.7238830897 2.3617258010 H -8.7277283532 -0.1792854447 2.7652654969 H -8.9610760249 1.4909826008 3.0047503823 H -9.9109155194 0.7968158649 2.0214511780 23 # ORCA AIMD Position Step 339, t=339.00 fs, E_Pot=-756.19077053 Hartree Al -1.8256487896 0.5150016746 -0.6521010453 O -2.3687690138 2.3253927330 -0.0569327983 H -2.0840671769 3.2251372311 0.2644206215 H -3.2960847008 2.1680006416 0.2327828478 O 0.0782501650 1.4773952879 -0.9526171625 H 0.2682885122 1.8774328304 -1.8162593677 H 0.8086256056 1.7002137987 -0.3486724815 O -3.3853189187 -0.0622032660 -0.1300582092 H -4.2831359000 -0.1501109812 -0.5082603604 H -8.3694583110 0.9234749337 1.5167343409 O -1.1002119305 -1.1660271775 -1.5607494911 H -0.2606414103 -1.4951295568 -1.9679758742 H -1.5403286999 -1.9420579937 -1.1565121420 O -2.1048198294 1.0097656324 -2.5143179972 H -2.2001470696 0.2069198962 -3.0792908229 H -2.5339362376 1.7832054137 -2.9429979766 O -1.1727450550 0.0242545875 1.1433767843 H -0.3826634205 -0.4424249573 1.4939593783 H -1.8991949093 0.0333959656 1.8142649122 N -8.9806428522 0.7253587179 2.3758522112 H -8.7636825257 -0.1910432510 2.7743829107 H -8.9856547238 1.4836895158 2.9904651176 H -9.9172608693 0.7870061930 2.0338068981 23 # ORCA AIMD Position Step 340, t=340.00 fs, E_Pot=-756.19324105 Hartree Al -1.8245038815 0.5148037943 -0.6549298725 O -2.3657273674 2.3280709984 -0.0565005797 H -2.0755390995 3.2184868934 0.2610062080 H -3.3074351088 2.1569415536 0.2255515942 O 0.0806597239 1.4764868045 -0.9514838214 H 0.2702031916 1.8801285206 -1.8188500040 H 0.8133439465 1.6940286778 -0.3489947126 O -3.3807083519 -0.0629692230 -0.1313353412 H -4.2624956522 -0.1508613890 -0.5231983357 H -8.4219355315 0.9326662326 1.5244089140 O -1.0954820297 -1.1679298053 -1.5649865724 H -0.2623764170 -1.4943904406 -1.9735182497 H -1.5404698631 -1.9458998052 -1.1592641039 O -2.1000643334 1.0117464528 -2.5165535958 H -2.2028291547 0.2116070019 -3.0719612309 H -2.5173631758 1.7842849882 -2.9515537895 O -1.1703418692 0.0289199520 1.1440994507 H -0.3909167457 -0.4448253294 1.4881236901 H -1.8963743277 0.0266145459 1.8129912915 N -9.0016046869 0.7262669701 2.3877995645 H -8.7996287382 -0.2072635750 2.7883969402 H -9.0022939476 1.4969648124 2.9991087118 H -9.9426096362 0.7706550240 2.0383887066 23 # ORCA AIMD Position Step 341, t=341.00 fs, E_Pot=-756.19711978 Hartree Al -1.8230209799 0.5147940875 -0.6576920486 O -2.3631386515 2.3307264299 -0.0559867717 H -2.0662439223 3.2084267075 0.2561845091 H -3.3135683492 2.1486023749 0.2179526353 O 0.0823642570 1.4751218998 -0.9503539765 H 0.2740364602 1.8840343441 -1.8234830854 H 0.8208201495 1.6886162991 -0.3469593602 O -3.3760190796 -0.0636910220 -0.1326180144 H -4.2409217823 -0.1527685782 -0.5398913614 H -8.4753829762 0.9396311933 1.5407088274 O -1.0910380676 -1.1696907925 -1.5688456344 H -0.2628524287 -1.4920428890 -1.9785752314 H -1.5407775860 -1.9517838734 -1.1634455098 O -2.0952019748 1.0136724366 -2.5186908696 H -2.2062538528 0.2165597846 -3.0685841591 H -2.5017822429 1.7860051594 -2.9603943813 O -1.1680477715 0.0337939942 1.1445791689 H -0.3973342984 -0.4484913292 1.4841629481 H -1.8915113619 0.0176042379 1.8107936657 N -9.0219847233 0.7264584253 2.3979255754 H -8.8350351164 -0.2228975189 2.8052677853 H -9.0119347469 1.5272337235 3.0280404240 H -9.9847501559 0.7487961510 2.0373342562 23 # ORCA AIMD Position Step 342, t=342.00 fs, E_Pot=-756.19702005 Hartree Al -1.8211677910 0.5149911848 -0.6603714511 O -2.3612321436 2.3329757324 -0.0554892171 H -2.0555378750 3.1993234260 0.2517811076 H -3.3115870098 2.1442559864 0.2096443331 O 0.0834889123 1.4734203057 -0.9493558591 H 0.2791695536 1.8877013865 -1.8270219298 H 0.8296632721 1.6835866103 -0.3437286013 O -3.3710444324 -0.0643432648 -0.1338069051 H -4.2227093711 -0.1563395332 -0.5599419564 H -8.5244106827 0.9447258123 1.5597955694 O -1.0870853122 -1.1713538063 -1.5721993440 H -0.2602496594 -1.4889554537 -1.9840175482 H -1.5400407704 -1.9579348724 -1.1700299561 O -2.0902234622 1.0156002742 -2.5206475008 H -2.2105062513 0.2199163990 -3.0703590208 H -2.4875251948 1.7891408184 -2.9696563699 O -1.1658915741 0.0389117145 1.1447315025 H -0.4000801186 -0.4544200355 1.4825270428 H -1.8860155609 0.0066565841 1.8085332697 N -9.0426916281 0.7264089332 2.4072100697 H -8.8692072458 -0.2331574068 2.8227652384 H -9.0164971032 1.5610890114 3.0663456897 H -10.0344004051 0.7230852224 2.0356292042 23 # ORCA AIMD Position Step 343, t=343.00 fs, E_Pot=-756.19456269 Hartree Al -1.8189141522 0.5154061523 -0.6629615026 O -2.3600233448 2.3345307201 -0.0551433408 H -2.0427934013 3.1948929318 0.2493403260 H -3.3019153711 2.1444962742 0.2011912721 O 0.0842148192 1.4715049309 -0.9485476187 H 0.2849930486 1.8898478591 -1.8268261074 H 0.8376737647 1.6783006947 -0.3410365061 O -3.3657206752 -0.0649201783 -0.1348661150 H -4.2096500719 -0.1618067617 -0.5839935633 H -8.5637629354 0.9488590224 1.5747002174 O -1.0837168664 -1.1729622150 -1.5749901711 H -0.2539709121 -1.4855263101 -1.9901381329 H -1.5374037134 -1.9631298223 -1.1796415959 O -2.0851495433 1.0175373311 -2.5224534190 H -2.2154415032 0.2214413982 -3.0772020870 H -2.4744867806 1.7937632023 -2.9790411255 O -1.1637620907 0.0442402533 1.1445345791 H -0.3993011275 -0.4623705699 1.4827052042 H -1.8814444078 -0.0059573742 1.8071019860 N -9.0647241920 0.7266042944 2.4166998635 H -8.9012565867 -0.2349723499 2.8391612062 H -9.0183785893 1.5856358641 3.1031572848 H -10.0814370061 0.6956972126 2.0383076283 23 # ORCA AIMD Position Step 344, t=344.00 fs, E_Pot=-756.19381337 Hartree Al -1.8162335108 0.5160440968 -0.6654626678 O -2.3592748797 2.3353305067 -0.0550695250 H -2.0281434567 3.1961296758 0.2493926301 H -3.2881871445 2.1492056933 0.1939514833 O 0.0846991756 1.4694528956 -0.9479074192 H 0.2911071859 1.8898552840 -1.8218290054 H 0.8428862528 1.6721630329 -0.3402874824 O -3.3601942129 -0.0654470982 -0.1358641315 H -4.2000627696 -0.1689832986 -0.6110295253 H -8.5904807682 0.9526375347 1.5808967683 O -1.0808772891 -1.1745363403 -1.5772528767 H -0.2449820502 -1.4815442873 -1.9964672180 H -1.5326585920 -1.9671678746 -1.1923140121 O -2.0800329493 1.0194334438 -2.5242463523 H -2.2206343941 0.2225771730 -3.0877523200 H -2.4621959642 1.7992791258 -2.9878389351 O -1.1614696784 0.0496814223 1.1440516358 H -0.3968556791 -0.4709529619 1.4834066550 H -1.8788146120 -0.0199833491 1.8068402846 N -9.0887544219 0.7273362036 2.4270672559 H -8.9301109685 -0.2275912744 2.8536312798 H -9.0199118288 1.5931219814 3.1313848364 H -10.1187516220 0.6689857688 2.0487326902 23 # ORCA AIMD Position Step 345, t=345.00 fs, E_Pot=-756.19596547 Hartree Al -1.8131105483 0.5169026757 -0.6678742356 O -2.3585369276 2.3355628827 -0.0553440922 H -2.0128016292 3.2007978555 0.2512801943 H -3.2763300588 2.1576722451 0.1897822931 O 0.0850181797 1.4672752812 -0.9473531878 H 0.2974045127 1.8879467776 -1.8128833940 H 0.8443265159 1.6648269670 -0.3419325831 O -3.3547510617 -0.0659710120 -0.1369512604 H -4.1900445953 -0.1773424096 -0.6386827744 H -8.6054620863 0.9554683898 1.5793848270 O -1.0783979118 -1.1760532212 -1.5790931507 H -0.2353305867 -1.4763952294 -2.0020041481 H -1.5262992836 -1.9709235000 -1.2074686031 O -2.0749487867 1.0212079487 -2.5262151645 H -2.2254714944 0.2255485855 -3.0999781681 H -2.4500596736 1.8048144406 -2.9951416110 O -1.1588516123 0.0551023081 1.1434180939 H -0.3951380726 -0.4783315010 1.4831145821 H -1.8781833752 -0.0350999472 1.8071822693 N -9.1149095815 0.7288022116 2.4383691691 H -8.9545192362 -0.2127216824 2.8664041041 H -9.0230966012 1.5808587299 3.1477422641 H -10.1431163467 0.6452025083 2.0682696775 23 # ORCA AIMD Position Step 346, t=346.00 fs, E_Pot=-756.19972047 Hartree Al -1.8095465453 0.5179741043 -0.6701900740 O -2.3573349408 2.3355337828 -0.0559909266 H -1.9985870331 3.2049633759 0.2536886350 H -3.2720221415 2.1690364151 0.1903425914 O 0.0851466925 1.4649211953 -0.9467775711 H 0.3040491541 1.8850807472 -1.8024675194 H 0.8423599474 1.6562803744 -0.3452223233 O -3.3496690740 -0.0665415996 -0.1382874366 H -4.1758731273 -0.1862841592 -0.6643717985 H -8.6128555120 0.9557256911 1.5759249844 O -1.0760770223 -1.1774450413 -1.5806390743 H -0.2271429292 -1.4694555121 -2.0057292917 H -1.5192987470 -1.9759492371 -1.2241347242 O -2.0699712030 1.0227904368 -2.5285259774 H -2.2293423169 0.2321666142 -3.1120036700 H -2.4376245885 1.8097135783 -3.0001427292 O -1.1558480766 0.0603798052 1.1427977608 H -0.3958253456 -0.4830699267 1.4806632342 H -1.8787479654 -0.0508422454 1.8067831411 N -9.1427981297 0.7311297152 2.4501236302 H -8.9731487993 -0.1941186986 2.8786047634 H -9.0294474375 1.5505517957 3.1522974291 H -10.1551368675 0.6262529175 2.0964292212 23 # ORCA AIMD Position Step 347, t=347.00 fs, E_Pot=-756.20275199 Hartree Al -1.8055527473 0.5192480965 -0.6724016256 O -2.3554301775 2.3354947931 -0.0569725055 H -1.9870784759 3.2051068721 0.2553828565 H -3.2773595295 2.1828812033 0.1961975719 O 0.0849764779 1.4623032562 -0.9460928425 H 0.3113504860 1.8825614999 -1.7937718960 H 0.8385538100 1.6467941236 -0.3483916153 O -3.3451040639 -0.0671936282 -0.1399736078 H -4.1557514739 -0.1954178836 -0.6864396277 H -8.6179577615 0.9517901997 1.5773922685 O -1.0737609722 -1.1786273959 -1.5819900392 H -0.2217344832 -1.4603932788 -2.0070514859 H -1.5126722430 -1.9837474221 -1.2413603702 O -2.0651485388 1.0241496712 -2.5312698023 H -2.2318289442 0.2430470194 -3.1227237620 H -2.4247061959 1.8138836129 -3.0023705926 O -1.1525142933 0.0654391755 1.1423285516 H -0.3991951662 -0.4846574170 1.4755585242 H -1.8793304532 -0.0666314797 1.8040395816 N -9.1716884739 0.7342423016 2.4615908070 H -8.9848052004 -0.1765942473 2.8917919738 H -9.0397150402 1.5084531750 3.1487362972 H -10.1593702130 0.6133719180 2.1310171257 23 # ORCA AIMD Position Step 348, t=348.00 fs, E_Pot=-756.20292147 Hartree Al -1.8011530993 0.5207121723 -0.6744970454 O -2.3529712976 2.3355308941 -0.0581960125 H -1.9788762769 3.1997350026 0.2557706428 H -3.2891035116 2.1993919933 0.2063276155 O 0.0843767328 1.4593477627 -0.9452845798 H 0.3194913434 1.8813495779 -1.7891932202 H 0.8350073927 1.6367597920 -0.3492927795 O -3.3410369145 -0.0679337617 -0.1420228579 H -4.1303970465 -0.2047319812 -0.7047340338 H -8.6252133703 0.9429532508 1.5884548822 O -1.0714085318 -1.1795472345 -1.5831763539 H -0.2190386921 -1.4493304738 -2.0060945610 H -1.5069590368 -1.9948689651 -1.2586268160 O -2.0604854849 1.0253075005 -2.5344389521 H -2.2328309209 0.2572821016 -3.1321513420 H -2.4114450481 1.8179416784 -3.0018057062 O -1.1489818253 0.0702790506 1.1420747557 H -0.4039743461 -0.4837101095 1.4680626951 H -1.8790810589 -0.0819005940 1.7977556524 N -9.2006964236 0.7376620623 2.4720424633 H -8.9889242578 -0.1639691869 2.9070022943 H -9.0534936091 1.4654987940 3.1448241082 H -10.1641485527 0.6067840915 2.1684574656 23 # ORCA AIMD Position Step 349, t=349.00 fs, E_Pot=-756.20192882 Hartree Al -1.7963716446 0.5223538063 -0.6764673292 O -2.3503770442 2.3355717771 -0.0595535437 H -1.9733779782 3.1897336583 0.2550484308 H -3.3008288698 2.2188765427 0.2186539757 O 0.0832738509 1.4560420013 -0.9444284094 H 0.3282685518 1.8814801938 -1.7890924467 H 0.8332753906 1.6264518095 -0.3463496617 O -3.3372914634 -0.0687401799 -0.1443527991 H -4.1027660537 -0.2146508549 -0.7207194128 H -8.6374706677 0.9295941841 1.6106074134 O -1.0691015535 -1.1802137151 -1.5841538078 H -0.2176727407 -1.4367730986 -2.0036391693 H -1.5019876976 -2.0085064418 -1.2759958373 O -2.0559472683 1.0263339699 -2.5379407695 H -2.2325714904 0.2727490390 -3.1413155342 H -2.3981982852 1.8230060766 -2.9987836045 O -1.1454050683 0.0749676695 1.1420128561 H -0.4077749845 -0.4817237111 1.4590104183 H -1.8778827363 -0.0962510599 1.7875497147 N -9.2289527713 0.7405271292 2.4809175009 H -8.9860942176 -0.1574579234 2.9239739674 H -9.0690916259 1.4353820333 3.1512500570 H -10.1798490782 0.6055965216 2.2046494517 23 # ORCA AIMD Position Step 350, t=350.00 fs, E_Pot=-756.20411993 Hartree Al -1.7912389091 0.5241566086 -0.6783041307 O -2.3481075749 2.3354564268 -0.0609726018 H -1.9689491283 3.1779245650 0.2540751191 H -3.3064611612 2.2412046937 0.2309964146 O 0.0817100233 1.4524501139 -0.9436487047 H 0.3370564329 1.8820216031 -1.7917206701 H 0.8335070090 1.6158758079 -0.3393092689 O -3.3336126078 -0.0695697969 -0.1468252671 H -4.0768261490 -0.2258810459 -0.7368124683 H -8.6555142240 0.9131213165 1.6418412948 O -1.0670000286 -1.1806922345 -1.5848336699 H -0.2155127989 -1.4234195665 -2.0008250180 H -1.4970479827 -2.0227824036 -1.2939021788 O -2.0514810374 1.0273257755 -2.5416406410 H -2.2314761819 0.2868812898 -3.1517668743 H -2.3853775933 1.8302507783 -2.9937776631 O -1.1418937407 0.0796050121 1.1420524475 H -0.4080906296 -0.4804080192 1.4493987495 H -1.8764553502 -0.1095651423 1.7739465077 N -9.2558499792 0.7420460609 2.4881585184 H -8.9783517227 -0.1553870430 2.9410999544 H -9.0848142560 1.4274143101 3.1754627385 H -10.2139982590 0.6084025728 2.2366637851 23 # ORCA AIMD Position Step 351, t=351.00 fs, E_Pot=-756.20783162 Hartree Al -1.7857960437 0.5260979797 -0.6800004794 O -2.3464906329 2.3350193716 -0.0624321404 H -1.9634474446 3.1678812683 0.2539641267 H -3.3026185556 2.2656367916 0.2417814956 O 0.0798393180 1.4486872374 -0.9430473586 H 0.3450271609 1.8815718724 -1.7942518215 H 0.8343193192 1.6047950978 -0.3293680394 O -3.3297920417 -0.0703807111 -0.1493167329 H -4.0557800907 -0.2390669631 -0.7551041750 H -8.6778210136 0.8957917283 1.6767731102 O -1.0652559911 -1.1810712684 -1.5851354537 H -0.2106913861 -1.4098853746 -1.9986543955 H -1.4913252800 -2.0355468597 -1.3127714189 O -2.0470489845 1.0283697113 -2.5454223571 H -2.2299500726 0.2977460641 -3.1647594190 H -2.3732753447 1.8403543556 -2.9871565002 O -1.1384595494 0.0842637776 1.1420818664 H -0.4035002307 -0.4808223693 1.4399265054 H -1.8760926284 -0.1220300273 1.7581581231 N -9.2812848807 0.7420357625 2.4945431907 H -8.9688885912 -0.1544791566 2.9561970306 H -9.1009900604 1.4395134418 3.2144909763 H -10.2656969857 0.6142838558 2.2640832720 23 # ORCA AIMD Position Step 352, t=352.00 fs, E_Pot=-756.20836305 Hartree Al -1.7800920758 0.5281496482 -0.6815534253 O -2.3456093977 2.3341946627 -0.0639470153 H -1.9550425694 3.1621453139 0.2554367929 H -3.2895637915 2.2909808843 0.2504506628 O 0.0778589976 1.4448633577 -0.9426538901 H 0.3515067567 1.8789434529 -1.7941998959 H 0.8335445891 1.5929006500 -0.3185392626 O -3.3257753683 -0.0711602281 -0.1518114519 H -4.0403036897 -0.2543580496 -0.7758917127 H -8.7008012506 0.8803810332 1.7075291127 O -1.0639200836 -1.1814240850 -1.5850380771 H -0.2025962309 -1.3964461288 -1.9975077321 H -1.4843370198 -2.0452769040 -1.3327325578 O -2.0426462051 1.0295083398 -2.5492499313 H -2.2281417350 0.3050145148 -3.1804704493 H -2.3619286363 1.8531057981 -2.9790258282 O -1.1349970788 0.0889496909 1.1420183978 H -0.3944983469 -0.4827584491 1.4307023431 H -1.8780850372 -0.1340664210 1.7415570906 N -9.3057368182 0.7408352014 2.5014423909 H -8.9612667644 -0.1516050316 2.9675347138 H -9.1197281537 1.4612645814 3.2571260159 H -10.3256745741 0.6230336389 2.2884335730 23 # ORCA AIMD Position Step 353, t=353.00 fs, E_Pot=-756.20614193 Hartree Al -1.7741716988 0.5302824449 -0.6829676229 O -2.3452561344 2.3330876580 -0.0655439556 H -1.9429778776 3.1607505177 0.2582631917 H -3.2711196383 2.3159163534 0.2576133658 O 0.0759209403 1.4410331049 -0.9424195981 H 0.3562580061 1.8736516881 -1.7904414039 H 0.8293157599 1.5800025644 -0.3086989246 O -3.3216702872 -0.0719396539 -0.1544287400 H -4.0283676486 -0.2712339982 -0.7973078921 H -8.7206642269 0.8694790314 1.7266614663 O -1.0628990198 -1.1817775981 -1.5845971012 H -0.1922669080 -1.3829748327 -1.9969659845 H -1.4761630289 -2.0516341191 -1.3535407486 O -2.0382962330 1.0307334553 -2.5531838494 H -2.2258694043 0.3100942780 -3.1978206383 H -2.3511277880 1.8674294187 -2.9692565327 O -1.1313358038 0.0936050092 1.1418373291 H -0.3832638572 -0.4848908728 1.4213601186 H -1.8830275217 -0.1461373329 1.7250477492 N -9.3299578872 0.7388980864 2.5101233744 H -8.9585835782 -0.1450156208 2.9744699783 H -9.1429370272 1.4821860028 3.2921233843 H -10.3822388743 0.6344896252 2.3114388510 23 # ORCA AIMD Position Step 354, t=354.00 fs, E_Pot=-756.20458836 Hartree Al -1.7680774609 0.5324682421 -0.6842515260 O -2.3449915603 2.3319476097 -0.0672509190 H -1.9277258794 3.1612653608 0.2612629240 H -3.2535340973 2.3393199129 0.2648468330 O 0.0740756447 1.4371781961 -0.9422411715 H 0.3595910996 1.8660792740 -1.7835668066 H 0.8208479027 1.5661450001 -0.3008679024 O -3.3176528361 -0.0727779055 -0.1573597604 H -4.0167322003 -0.2887472324 -0.8163511978 H -8.7364462116 0.8646796961 1.7311371960 O -1.0619920931 -1.1820950732 -1.5839207630 H -0.1818362006 -1.3691429239 -1.9960979018 H -1.4674394068 -2.0555205741 -1.3746509919 O -2.0340328711 1.0320098440 -2.5573337979 H -2.2227721003 0.3153206738 -3.2150328924 H -2.3405710045 1.8818013661 -2.9576802870 O -1.1273346490 0.0981425489 1.1415670886 H -0.3725674359 -0.4855586889 1.4114681542 H -1.8904070481 -0.1585198218 1.7087130072 N -9.3544890423 0.7366512731 2.5212201018 H -8.9629130315 -0.1348618546 2.9775775419 H -9.1713948523 1.4955216306 3.3123674309 H -10.4264064618 0.6480365011 2.3340688570 23 # ORCA AIMD Position Step 355, t=355.00 fs, E_Pot=-756.20557319 Hartree Al -1.7618553466 0.5346795796 -0.6854139586 O -2.3443380714 2.3310595872 -0.0690844893 H -1.9104959132 3.1602431788 0.2628738859 H -3.2429231623 2.3604721910 0.2739213183 O 0.0722581893 1.4332195118 -0.9419974524 H 0.3623063173 1.8573455026 -1.7756243541 H 0.8087394711 1.5516276301 -0.2949037729 O -3.3138594554 -0.0737297700 -0.1607685227 H -4.0027643534 -0.3059833122 -0.8304143800 H -8.7515632368 0.8661967608 1.7242229321 O -1.0609734330 -1.1822837349 -1.5831248225 H -0.1734980778 -1.3547005903 -1.9939664824 H -1.4591446881 -2.0586616590 -1.3953928498 O -2.0298799545 1.0333060672 -2.5617851028 H -2.2185542086 0.3228465952 -3.2304873978 H -2.3300578815 1.8948156985 -2.9443240835 O -1.1229548888 0.1024866351 1.1412608797 H -0.3645884827 -0.4836117107 1.4009016956 H -1.8987068357 -0.1711911397 1.6919226049 N -9.3794004087 0.7345129449 2.5345789403 H -8.9750310663 -0.1231752583 2.9784538613 H -9.2048035777 1.4983793959 3.3151440768 H -10.4536612583 0.6625765508 2.3564756845 23 # ORCA AIMD Position Step 356, t=356.00 fs, E_Pot=-756.20849619 Hartree Al -1.7555630606 0.5368879813 -0.6864608867 O -2.3430446063 2.3306386921 -0.0710130067 H -1.8925147110 3.1549633105 0.2618607572 H -3.2417874802 2.3789666721 0.2855078093 O 0.0703165162 1.4290519915 -0.9415968735 H 0.3654445275 1.8488884624 -1.7692839743 H 0.7948206177 1.5369548865 -0.2895983287 O -3.3103188453 -0.0748187060 -0.1647231267 H -3.9855508136 -0.3224452162 -0.8383509563 H -8.7717582982 0.8731817804 1.7129863374 O -1.0596788218 -1.1822344796 -1.5822903407 H -0.1685492382 -1.3396802311 -1.9900883185 H -1.4522131266 -2.0627728262 -1.4151733273 O -2.0258355779 1.0346166986 -2.5665410838 H -2.2131828245 0.3337951209 -3.2434195173 H -2.3196252723 1.9056286877 -2.9295616999 O -1.1182758396 0.1066051674 1.1409569515 H -0.3601605716 -0.4789282596 1.3900181109 H -1.9059785835 -0.1838767641 1.6738098586 N -9.4043891370 0.7328551022 2.5494771266 H -8.9944146008 -0.1133834016 2.9793212707 H -9.2419510981 1.4913031465 3.3016634780 H -10.4640876533 0.6766746168 2.3781422132 23 # ORCA AIMD Position Step 357, t=357.00 fs, E_Pot=-756.21084252 Hartree Al -1.7492612769 0.5390673812 -0.6873986289 O -2.3412145479 2.3307850990 -0.0729373100 H -1.8745367614 3.1443524353 0.2577277514 H -3.2474978887 2.3944767597 0.2984613877 O 0.0680764537 1.4245914847 -0.9410231305 H 0.3698949979 1.8418361983 -1.7665857222 H 0.7815068785 1.5226942950 -0.2831981549 O -3.3069374411 -0.0760218023 -0.1691647903 H -3.9661872664 -0.3383343809 -0.8409602777 H -8.8020329110 0.8842610459 1.7045392936 O -1.0580625574 -1.1818760598 -1.5814385320 H -0.1669016575 -1.3244133410 -1.9846236739 H -1.4471290516 -2.0686859786 -1.4336827053 O -2.0218659021 1.0359664093 -2.5715049692 H -2.2069522577 0.3479575989 -3.2542449572 H -2.3095681321 1.9142098541 -2.9140987451 O -1.1134614161 0.1105294039 1.1406516522 H -0.3585680361 -0.4724987626 1.3796029208 H -1.9105745469 -0.1962677795 1.6537681572 N -9.4289875014 0.7318655596 2.5649322879 H -9.0195761675 -0.1093206414 2.9824609155 H -9.2807384728 1.4784778439 3.2770861041 H -10.4623381641 0.6887440517 2.3979532745 23 # ORCA AIMD Position Step 358, t=358.00 fs, E_Pot=-756.21054305 Hartree Al -1.7430102561 0.5411947531 -0.6882343511 O -2.3391996311 2.3314728191 -0.0747391263 H -1.8565355265 3.1293211756 0.2508726381 H -3.2542419105 2.4066209381 0.3104239779 O 0.0654302352 1.4198163495 -0.9403490283 H 0.3759750019 1.8364105056 -1.7677512831 H 0.7707516630 1.5093099069 -0.2743475294 O -3.3035186307 -0.0772705813 -0.1739344092 H -3.9473047251 -0.3545402821 -0.8406671120 H -8.8448154926 0.8979672436 1.7035700658 O -1.0562081028 -1.1812115527 -1.5805308628 H -0.1670826435 -1.3094516227 -1.9783562414 H -1.4437149039 -2.0758461270 -1.4509258273 O -2.0179068153 1.0374086447 -2.5765006318 H -2.2004370679 0.3639388612 -3.2644842909 H -2.3003730001 1.9212707002 -2.8988395254 O -1.1086935683 0.1143530084 1.1402912520 H -0.3578970415 -0.4661226369 1.3706638862 H -1.9117637332 -0.2082412434 1.6317872862 N -9.4526820786 0.7313690027 2.5799470077 H -9.0488700539 -0.1136085322 2.9894663662 H -9.3182786066 1.4679794227 3.2504838754 H -10.4573776248 0.6972338335 2.4142758905 23 # ORCA AIMD Position Step 359, t=359.00 fs, E_Pot=-756.20967261 Hartree Al -1.7368627183 0.5432513399 -0.6889794620 O -2.3373823079 2.3325665318 -0.0763534482 H -1.8377440651 3.1123434836 0.2424164742 H -3.2564402994 2.4151292371 0.3191470757 O 0.0623973940 1.4147748373 -0.9396900830 H 0.3833250856 1.8318624942 -1.7710611095 H 0.7631545345 1.4970543560 -0.2629364218 O -3.2998325415 -0.0784734394 -0.1788355433 H -3.9319818219 -0.3723317349 -0.8405252530 H -8.8996654128 0.9129735799 1.7115912819 O -1.0542798727 -1.1803084500 -1.5794952264 H -0.1668403936 -1.2954121194 -1.9723944620 H -1.4412763973 -2.0826133237 -1.4670985118 O -2.0138811800 1.0390102396 -2.5813257040 H -2.1943124592 0.3798184776 -3.2761851181 H -2.2925713044 1.9278833647 -2.8846686895 O -1.1040994697 0.1181973529 1.1397895491 H -0.3559517928 -0.4616902050 1.3641087246 H -1.9099268953 -0.2199862682 1.6084885757 N -9.4749963727 0.7308133954 2.5937288119 H -9.0812624289 -0.1262590594 3.0006971040 H -9.3515065675 1.4700865102 3.2328373731 H -10.4605063970 0.7008767130 2.4253270983 23 # ORCA AIMD Position Step 360, t=360.00 fs, E_Pot=-756.21203029 Hartree Al -1.7308682398 0.5452198036 -0.6896502376 O -2.3360097577 2.3338714910 -0.0778011022 H -1.8170828628 3.0964817489 0.2337925716 H -3.2510057386 2.4200433736 0.3234534027 O 0.0591224428 1.4095597665 -0.9391322137 H 0.3911555873 1.8269397760 -1.7738012269 H 0.7577826791 1.4859798918 -0.2503174367 O -3.2957200537 -0.0795580878 -0.1837304052 H -3.9221834705 -0.3926643007 -0.8426050086 H -8.9633831374 0.9282737290 1.7266779365 O -1.0524353895 -1.1792558486 -1.5782674992 H -0.1641715171 -1.2828269557 -1.9677119821 H -1.4389896456 -2.0871119556 -1.4823934277 O -2.0097278860 1.0408243395 -2.5858207739 H -2.1891035055 0.3940967824 -3.2909616023 H -2.2865792320 1.9349335357 -2.8722582314 O -1.0996934591 0.1221527701 1.1390621127 H -0.3514186733 -0.4603051125 1.3604188802 H -1.9063631086 -0.2319808971 1.5849391739 N -9.4957157026 0.7296579356 2.6060359058 H -9.1164436124 -0.1445070303 3.0152638495 H -9.3785896110 1.4912240019 3.2313554834 H -10.4802464652 0.6990085833 2.4301608780 23 # ORCA AIMD Position Step 361, t=361.00 fs, E_Pot=-756.21529906 Hartree Al -1.7250804727 0.5470814390 -0.6902674754 O -2.3350945136 2.3352125760 -0.0791752237 H -1.7939844733 3.0840179460 0.2261696529 H -3.2381611038 2.4218254474 0.3236396318 O 0.0558136718 1.4042710954 -0.9386897242 H 0.3986494172 1.8205266197 -1.7735712368 H 0.7528198475 1.4760315714 -0.2386956421 O -3.2911755831 -0.0805150732 -0.1886109088 H -3.9176000735 -0.4154665467 -0.8467309157 H -9.0303690221 0.9433863754 1.7434963985 O -1.0507378617 -1.1781182924 -1.5768289575 H -0.1583697454 -1.2720421993 -1.9646986414 H -1.4362849652 -2.0880933136 -1.4968699117 O -2.0054284344 1.0428651913 -2.5899282143 H -2.1849710023 0.4064756278 -3.3090796530 H -2.2825787198 1.9426700619 -2.8619583922 O -1.0953692550 0.1262283143 1.1380618893 H -0.3446131032 -0.4617255159 1.3594769194 H -1.9027583388 -0.2448084046 1.5623065428 N -9.5151855966 0.7278824895 2.6174064607 H -9.1542910357 -0.1639891860 3.0314627274 H -9.4000313509 1.5275954633 3.2444019844 H -10.5166981979 0.6918326209 2.4298239403 23 # ORCA AIMD Position Step 362, t=362.00 fs, E_Pot=-756.21484482 Hartree Al -1.7195520536 0.5488154942 -0.6908555465 O -2.3343669106 2.3365063865 -0.0806165247 H -1.7691553962 3.0753756568 0.2199965879 H -3.2213999894 2.4213536471 0.3215267239 O 0.0526531908 1.3989754094 -0.9383077786 H 0.4053250916 1.8121123643 -1.7692796072 H 0.7465695509 1.4671276529 -0.2300773412 O -3.2863304511 -0.0814066430 -0.1935963038 H -3.9158115543 -0.4395184869 -0.8506182649 H -9.0940573809 0.9584061618 1.7547217830 O -1.0491126207 -1.1769014729 -1.5752170605 H -0.1504383092 -1.2631894144 -1.9629962011 H -1.4330945194 -2.0854913704 -1.5104461370 O -2.0010083980 1.0451109382 -2.5937143014 H -2.1816547864 0.4179989479 -3.3291906891 H -2.2804654251 1.9505547510 -2.8537737397 O -1.0909593682 0.1303455982 1.1367994785 H -0.3372551734 -0.4645250909 1.3606582444 H -1.9003806167 -0.2588284268 1.5413715495 N -9.5343064526 0.7259329619 2.6288330958 H -9.1943033012 -0.1804902244 3.0474217659 H -9.4179618000 1.5676791768 3.2642003181 H -10.5618765565 0.6803773497 2.4273073691 23 # ORCA AIMD Position Step 363, t=363.00 fs, E_Pot=-756.21152556 Hartree Al -1.7143198517 0.5504078245 -0.6914418548 O -2.3333329942 2.3377657289 -0.0822887287 H -1.7446779110 3.0691249676 0.2149824444 H -3.2063724480 2.4197956395 0.3200126284 O 0.0497370667 1.3936850768 -0.9378919966 H 0.4112157308 1.8019330567 -1.7614687387 H 0.7381670054 1.4591948737 -0.2254598191 O -3.2813634585 -0.0823327610 -0.1988431077 H -3.9137401174 -0.4631205524 -0.8514029797 H -9.1494426392 0.9734381232 1.7546156408 O -1.0473800675 -1.1755435321 -1.5735032862 H -0.1425166993 -1.2562491290 -1.9617422468 H -1.4298644787 -2.0804415936 -1.5229802226 O -1.9965161796 1.0475304233 -2.5973282940 H -2.1786342389 0.4303842395 -3.3489953306 H -2.2799273423 1.9575677109 -2.8474492496 O -1.0863269889 0.1343713574 1.1353366450 H -0.3314980495 -0.4668221423 1.3631254485 H -1.8994924972 -0.2739002929 1.5222502504 N -9.5540957766 0.7243290573 2.6411427871 H -9.2354745187 -0.1910698113 3.0616315050 H -9.4346817616 1.5997335690 3.2829360165 H -10.6054967536 0.6661315623 2.4262521526 23 # ORCA AIMD Position Step 364, t=364.00 fs, E_Pot=-756.20901589 Hartree Al -1.7094154133 0.5518456032 -0.6920514412 O -2.3314856151 2.3390505120 -0.0843350872 H -1.7232147220 3.0631725612 0.2105641913 H -3.1983087652 2.4182564312 0.3219090858 O 0.0470527223 1.3883630359 -0.9373470988 H 0.4168560553 1.7908714618 -1.7521145757 H 0.7279497886 1.4522000637 -0.2244195194 O -3.2763993249 -0.0833774695 -0.2044621165 H -3.9090738399 -0.4848689953 -0.8470527808 H -9.1951559647 0.9874179082 1.7433987727 O -1.0453365819 -1.1739373932 -1.5717579101 H -0.1367598097 -1.2511576716 -1.9600657316 H -1.4273846336 -2.0748129463 -1.5343336681 O -1.9919981301 1.0501125506 -2.6009263034 H -2.1753896731 0.4450569497 -3.3662872165 H -2.2805920766 1.9626996990 -2.8426216290 O -1.0814405076 0.1381635435 1.1337618777 H -0.3288146406 -0.4671405437 1.3661672175 H -1.8992710949 -0.2892614796 1.5044204345 N -9.5752348960 0.7235082633 2.6545204614 H -9.2762956353 -0.1946856140 3.0733418180 H -9.4518803890 1.6161441153 3.2958508246 H -10.6399082176 0.6506660517 2.4296718082 23 # ORCA AIMD Position Step 365, t=365.00 fs, E_Pot=-756.20897337 Hartree Al -1.7048644176 0.5531199769 -0.6927070705 O -2.3285735552 2.3404094381 -0.0868095564 H -1.7069894450 3.0559901871 0.2063808025 H -3.1988429507 2.4174120520 0.3283944307 O 0.0445072146 1.3829520217 -0.9366168788 H 0.4230212862 1.7800920725 -1.7438535277 H 0.7173019483 1.4461549652 -0.2252747770 O -3.2714670986 -0.0845709517 -0.2104588656 H -3.9011163125 -0.5042452779 -0.8372016324 H -9.2328393570 0.9979026486 1.7273322823 O -1.0428389517 -1.1719801004 -1.5700225602 H -0.1344022164 -1.2478739944 -1.9574778970 H -1.4264528650 -2.0703844244 -1.5444212469 O -1.9874843651 1.0528740670 -2.6046055138 H -2.1716005079 0.4624617287 -3.3797945243 H -2.2821747571 1.9654441469 -2.8389423216 O -1.0763850959 0.1416096753 1.1321592841 H -0.3293945884 -0.4648987162 1.3693952093 H -1.8983435807 -0.3037355180 1.4871024283 N -9.5979765122 0.7238320843 2.6685083477 H -9.3148644646 -0.1922279639 3.0826979935 H -9.4705555091 1.6137645733 3.3012563298 H -10.6614372096 0.6354468670 2.4394762198 23 # ORCA AIMD Position Step 366, t=366.00 fs, E_Pot=-756.21044186 Hartree Al -1.7006937797 0.5542233750 -0.6934274798 O -2.3247427697 2.3418409468 -0.0896448225 H -1.6969387435 3.0474205981 0.2025738383 H -3.2046815205 2.4173402574 0.3382457335 O 0.0419892156 1.3774149839 -0.9357195765 H 0.4302923063 1.7705218784 -1.7388817895 H 0.7081589450 1.4411026184 -0.2256447926 O -3.2664908408 -0.0858700798 -0.2167251296 H -3.8909646161 -0.5218660716 -0.8232340269 H -9.2650189506 1.0021951164 1.7147120734 O -1.0398637905 -1.1696307104 -1.5682973632 H -0.1352280385 -1.2464026934 -1.9540923048 H -1.4274989569 -2.0679544877 -1.5532238954 O -1.9829820847 1.0558554884 -2.6083699283 H -2.1672362410 0.4818285211 -3.3895844226 H -2.2845620029 1.9660279650 -2.8361301905 O -1.0713296404 0.1446545921 1.1305814080 H -0.3320524564 -0.4605288251 1.3728181537 H -1.8954834744 -0.3160960724 1.4696435778 N -9.6222502723 0.7254934352 2.6823231880 H -9.3490717087 -0.1860995076 3.0905746945 H -9.4910163636 1.5937694409 3.3002294348 H -10.6704336232 0.6217248456 2.4563425210 23 # ORCA AIMD Position Step 367, t=367.00 fs, E_Pot=-756.21129677 Hartree Al -1.6969271646 0.5551509168 -0.6942296306 O -2.3204151990 2.3432756676 -0.0927082212 H -1.6924581159 3.0387584561 0.1998001477 H -3.2097812265 2.4177200776 0.3487128437 O 0.0394518080 1.3717656583 -0.9347474785 H 0.4386023888 1.7623716941 -1.7379069313 H 0.7021054327 1.4370655381 -0.2234957915 O -3.2613173744 -0.0871702447 -0.2230727003 H -3.8810489693 -0.5393055923 -0.8077693860 H -9.2936289119 0.9985736912 1.7119927519 O -1.0365155931 -1.1669371027 -1.5665456952 H -0.1376429640 -1.2467843411 -1.9505883287 H -1.4303763063 -2.0669183188 -1.5607500830 O -1.9784746632 1.0591126911 -2.6121366697 H -2.1625375988 0.5013544983 -3.3969969248 H -2.2878177219 1.9653864668 -2.8339800703 O -1.0664618272 0.1473100972 1.1290366950 H -0.3346231900 -0.4552282261 1.3767612055 H -1.8902171432 -0.3254620888 1.4518313419 N -9.6477695760 0.7283517692 2.6951688179 H -9.3769664530 -0.1792168666 3.0981250642 H -9.5128142319 1.5618677396 3.2966605555 H -10.6711338075 0.6103847189 2.4797302128 23 # ORCA AIMD Position Step 368, t=368.00 fs, E_Pot=-756.21052086 Hartree Al -1.6935774611 0.5559007868 -0.6951318480 O -2.3160558507 2.3445903536 -0.0958904622 H -1.6916897827 3.0322653020 0.1990373271 H -3.2087176172 2.4181353389 0.3571007613 O 0.0369702116 1.3660724841 -0.9338191973 H 0.4471194880 1.7550212119 -1.7398616929 H 0.6995016271 1.4339863181 -0.2181579522 O -3.2557845940 -0.0883487341 -0.2293124288 H -3.8739897621 -0.5584518530 -0.7934782768 H -9.3196709613 0.9867696821 1.7222258309 O -1.0329754726 -1.1640135788 -1.5647119365 H -0.1393245159 -1.2490673188 -1.9479293904 H -1.4344797629 -2.0656133340 -1.5670151253 O -1.9739292473 1.0627039821 -2.6157800508 H -2.1578741784 0.5188200122 -3.4040640172 H -2.2921261055 1.9648305667 -2.8323149127 O -1.0619155429 0.1496381544 1.1274980196 H -0.3347902918 -0.4503630888 1.3816673283 H -1.8830609000 -0.3315831022 1.4339364285 N -9.6740838080 0.7318288846 2.7063890302 H -9.3971953625 -0.1738270899 3.1062286816 H -9.5346272956 1.5283238679 3.2973207329 H -10.6713985211 0.6017120329 2.5080165121 23 # ORCA AIMD Position Step 369, t=369.00 fs, E_Pot=-756.21041051 Hartree Al -1.6906415376 0.5564746991 -0.6961569371 O -2.3119792629 2.3456598083 -0.0991487588 H -1.6924343737 3.0301634944 0.2011726642 H -3.1988368078 2.4182699477 0.3618601082 O 0.0347353684 1.3604346480 -0.9330139030 H 0.4545652495 1.7473886199 -1.7426193117 H 0.6992471982 1.4317005588 -0.2106463821 O -3.2498190181 -0.0893373863 -0.2353390698 H -3.8711073356 -0.5803954742 -0.7817221580 H -9.3432313720 0.9679391817 1.7447704179 O -1.0294089990 -1.1609883340 -1.5627513897 H -0.1383195320 -1.2532535078 -1.9469043368 H -1.4390889985 -2.0621882041 -1.5720149472 O -1.9693175300 1.0666731711 -2.6192013113 H -2.1535199382 0.5324299723 -3.4124665298 H -2.2976513509 1.9655111892 -2.8309356650 O -1.0577129673 0.1517062123 1.1259262161 H -0.3311094072 -0.4467067167 1.3877840808 H -1.8753856589 -0.3348767412 1.4166433534 N -9.7006569534 0.7350385864 2.7156034687 H -9.4093941416 -0.1705744377 3.1150726106 H -9.5545252914 1.5053525699 3.3102603733 H -10.6811106748 0.5952932270 2.5389955822 23 # ORCA AIMD Position Step 370, t=370.00 fs, E_Pot=-756.21350797 Hartree Al -1.6881132713 0.5568731737 -0.6973283522 O -2.3082416224 2.3464259612 -0.1025003022 H -1.6932280370 3.0335170906 0.2065141779 H -3.1809498059 2.4179554141 0.3630225885 O 0.0329881354 1.3549526485 -0.9323409659 H 0.4597393788 1.7384792910 -1.7441063174 H 0.6993565700 1.4299730049 -0.2030533506 O -3.2434972675 -0.0901770384 -0.2411757063 H -3.8714160403 -0.6044849751 -0.7717830167 H -9.3634906800 0.9444670196 1.7752917123 O -1.0258832205 -1.1579590898 -1.5606596964 H -0.1340293095 -1.2592204479 -1.9477090488 H -1.4437253011 -2.0554454676 -1.5757239846 O -1.9646406069 1.0710323756 -2.6223872982 H -2.1494620088 0.5415032259 -3.4225624314 H -2.3043906238 1.9679299438 -2.8295974240 O -1.0537515344 0.1535450013 1.1242981442 H -0.3236746144 -0.4439678469 1.3949326008 H -1.8690178533 -0.3362513882 1.4008505848 N -9.7270304710 0.7372610686 2.7229791904 H -9.4143589432 -0.1684258244 3.1241128946 H -9.5711201527 1.5002857207 3.3399432548 H -10.7081055863 0.5903809468 2.5707900050 23 # ORCA AIMD Position Step 371, t=371.00 fs, E_Pot=-756.21690969 Hartree Al -1.6859759017 0.5570987944 -0.6986700238 O -2.3046126926 2.3469407750 -0.1060001433 H -1.6940428566 3.0414990722 0.2144458790 H -3.1591674664 2.4171754159 0.3622355630 O 0.0319275588 1.3497003463 -0.9317497763 H 0.4619827946 1.7278248458 -1.7432286988 H 0.6979276096 1.4285763415 -0.1974770825 O -3.2370230503 -0.0910007480 -0.2469182675 H -3.8722619382 -0.6286144877 -0.7616245089 H -9.3788064634 0.9196316851 1.8061883578 O -1.0223338487 -1.1549671749 -1.5584820746 H -0.1275830272 -1.2666591557 -1.9497859037 H -1.4483792856 -2.0453498910 -1.5781258998 O -1.9599420988 1.0757578945 -2.6254247948 H -2.1453605982 0.5466573162 -3.4330725119 H -2.3120848220 1.9717280755 -2.8280223843 O -1.0498625235 0.1551308880 1.1226232555 H -0.3140130116 -0.4409369030 1.4025072079 H -1.8654967666 -0.3366975689 1.3874052450 N -9.7530774396 0.7383734417 2.7294441276 H -9.4139150420 -0.1654569589 3.1324739487 H -9.5849126365 1.5098838884 3.3824702307 H -10.7529089894 0.5867226866 2.6026310141 23 # ORCA AIMD Position Step 372, t=372.00 fs, E_Pot=-756.21713464 Hartree Al -1.6842019151 0.5571570632 -0.7002035440 O -2.3006682128 2.3473470478 -0.1097235128 H -1.6959653151 3.0517853973 0.2235811766 H -3.1396154192 2.4159849421 0.3622437258 O 0.0316428542 1.3447002457 -0.9311600647 H 0.4614179697 1.7156437514 -1.7402929075 H 0.6939396459 1.4273716325 -0.1950946458 O -3.2306214510 -0.0919654233 -0.2526637772 H -3.8707897593 -0.6503529261 -0.7491935940 H -9.3874299024 0.8968300721 1.8288949394 O -1.0185996290 -1.1519915479 -1.5562920177 H -0.1211792187 -1.2751181571 -1.9520957761 H -1.4535412119 -2.0330092494 -1.5792459032 O -1.9552875165 1.0808127772 -2.6284577629 H -2.1407094871 0.5493440743 -3.4417739813 H -2.3202775076 1.9758969979 -2.8259653821 O -1.0458982006 0.1564027877 1.1209373232 H -0.3042738263 -0.4361421488 1.4097469605 H -1.8653803853 -0.3368352443 1.3768199635 N -9.7791064927 0.7386748126 2.7363561438 H -9.4105505477 -0.1597836745 3.1394538172 H -9.5979024872 1.5241616612 3.4279726393 H -10.8079722157 0.5848716615 2.6345526099 23 # ORCA AIMD Position Step 373, t=373.00 fs, E_Pot=-756.21564142 Hartree Al -1.6827533063 0.5570571779 -0.7019472965 O -2.2960135648 2.3478176853 -0.1137182947 H -1.7002453836 3.0616991561 0.2322983823 H -3.1277073252 2.4143252798 0.3655179690 O 0.0320915114 1.3399180469 -0.9304958940 H 0.4589053201 1.7027483478 -1.7368910386 H 0.6876257303 1.4263681034 -0.1957163852 O -3.2244428219 -0.0931795309 -0.2584544632 H -3.8652929827 -0.6681261046 -0.7334375770 H -9.3891963342 0.8784978831 1.8385216960 O -1.0145013800 -1.1489681550 -1.5541573659 H -0.1169524812 -1.2841303914 -1.9536084929 H -1.4600093423 -2.0201701965 -1.5791575642 O -1.9507335614 1.0861698537 -2.6316151488 H -2.1350811007 0.5510810632 -3.4466251149 H -2.3284826652 1.9792811988 -2.8232965648 O -1.0418076500 0.1572931863 1.1192840136 H -0.2962410593 -0.4285767295 1.4160797437 H -1.8679392563 -0.3366494388 1.3691611392 N -9.8055711722 0.7385284248 2.7447849461 H -9.4068726159 -0.1503669527 3.1449127504 H -9.6121477226 1.5338257566 3.4667345863 H -10.8625281808 0.5856038065 2.6664603472 23 # ORCA AIMD Position Step 374, t=374.00 fs, E_Pot=-756.21477668 Hartree Al -1.6815849947 0.5568123144 -0.7039148444 O -2.2905326969 2.3484980060 -0.1179293214 H -1.7074404202 3.0693001838 0.2392922189 H -3.1250670395 2.4118217718 0.3725101947 O 0.0331257369 1.3352837841 -0.9297209808 H 0.4557174568 1.6902385215 -1.7352679108 H 0.6803960484 1.4257460909 -0.1978648159 O -3.2185224471 -0.0946595739 -0.2642536211 H -3.8558690506 -0.6818762369 -0.7146644913 H -9.3870354672 0.8655899091 1.8372797119 O -1.0099268482 -1.1458335947 -1.5521160419 H -0.1160363167 -1.2933484165 -1.9537202485 H -1.4685095048 -2.0084093560 -1.5779615224 O -1.9463078096 1.0918168038 -2.6349488409 H -2.1283159121 0.5528172688 -3.4466552708 H -2.3363686443 1.9810904523 -2.8200658658 O -1.0376626844 0.1577605426 1.1176943987 H -0.2906668643 -0.4181364400 1.4213605829 H -1.8714530811 -0.3355951459 1.3641638261 N -9.8326727124 0.7382418711 2.7550484664 H -9.4051339474 -0.1374010575 3.1493535191 H -9.6289979101 1.5334975383 3.4924010849 H -10.9076081988 0.5892662616 2.6977487098 23 # ORCA AIMD Position Step 375, t=375.00 fs, E_Pot=-756.21482985 Hartree Al -1.6806489324 0.5564391337 -0.7061136540 O -2.2844706169 2.3494658923 -0.1221791408 H -1.7170237360 3.0739873319 0.2439204775 H -3.1286728699 2.4077967648 0.3810472199 O 0.0345579425 1.3307283698 -0.9288680998 H 0.4530112158 1.6790475082 -1.7372922117 H 0.6743442948 1.4258240895 -0.1993461077 O -3.2127856402 -0.0963210714 -0.2699534792 H -3.8443959238 -0.6931508392 -0.6943627788 H -9.3863211819 0.8580473959 1.8326025849 O -1.0048888631 -1.1425709078 -1.5501664190 H -0.1181184176 -1.3026438802 -1.9524659195 H -1.4792684766 -1.9983581541 -1.5757567800 O -1.9420005255 1.0977510730 -2.6384059144 H -2.1205969343 0.5546367524 -3.4423365370 H -2.3438816576 1.9811954367 -2.8165236749 O -1.0336310056 0.1578149949 1.1161705980 H -0.2870707659 -0.4056851331 1.4259472574 H -1.8738986632 -0.3329701574 1.3614648364 N -9.8602483293 0.7380406898 2.7668044945 H -9.4069576668 -0.1222704915 3.1537402971 H -9.6489788750 1.5217909927 3.5024052742 H -10.9382333251 0.5955559499 2.7274723931 23 # ORCA AIMD Position Step 376, t=376.00 fs, E_Pot=-756.21529720 Hartree Al -1.6798939115 0.5559579395 -0.7085465587 O -2.2782859299 2.3507100762 -0.1262499674 H -1.7274853238 3.0765444218 0.2462855177 H -3.1331214540 2.4015543753 0.3875743470 O 0.0362477310 1.3262181843 -0.9280382920 H 0.4513192927 1.6695206514 -1.7434361408 H 0.6713665838 1.4269528881 -0.1982791452 O -3.2070956251 -0.0980122573 -0.2754139239 H -3.8338044461 -0.7045468127 -0.6745661530 H -9.3925886198 0.8555059788 1.8323089296 O -0.9995320162 -1.1392265184 -1.5482712321 H -0.1215741599 -1.3121449247 -1.9504784531 H -1.4917908690 -1.9894096056 -1.5726273067 O -1.9377664364 1.1039742507 -2.6418406379 H -2.1124061874 0.5558070547 -3.4354327196 H -2.3512789888 1.9801506437 -2.8130923979 O -1.0299132605 0.1575259563 1.1146814497 H -0.2840041469 -0.3927678763 1.4305971148 H -1.8736910344 -0.3283364342 1.3608321388 N -9.8879082710 0.7380183061 2.7794127928 H -9.4132658017 -0.1071992566 3.1592156237 H -9.6717811436 1.5008913459 3.4977485966 H -10.9537728880 0.6035784994 2.7546081581 23 # ORCA AIMD Position Step 377, t=377.00 fs, E_Pot=-756.21549906 Hartree Al -1.6792650629 0.5553913672 -0.7112146808 O -2.2724327187 2.3521382374 -0.1299865457 H -1.7367716609 3.0787352719 0.2470694394 H -3.1336439639 2.3926717002 0.3889641737 O 0.0381693943 1.3217707127 -0.9273551504 H 0.4503897217 1.6613025295 -1.7524287500 H 0.6722474174 1.4293648566 -0.1941579284 O -3.2013422681 -0.0995941203 -0.2805237558 H -3.8266660575 -0.7184364691 -0.6568825001 H -9.4098011207 0.8576037133 1.8414852702 O -0.9940806744 -1.1358891349 -1.5463744439 H -0.1241320912 -1.3221767439 -1.9487053359 H -1.5049981446 -1.9801027117 -1.5686522675 O -1.9335386362 1.1104853891 -2.6450628996 H -2.1043708518 0.5551812325 -3.4283290725 H -2.3590398105 1.9789233465 -2.8102925240 O -1.0266658022 0.1570024612 1.1131737365 H -0.2797509842 -0.3810241269 1.4361799991 H -1.8701810795 -0.3217876013 1.3623035697 N -9.9151719169 0.7380657916 2.7921665656 H -9.4244001618 -0.0946877669 3.1668148749 H -9.6961196860 1.4765460934 3.4830613318 H -10.9578985774 0.6119633672 2.7782264250 23 # ORCA AIMD Position Step 378, t=378.00 fs, E_Pot=-756.21504599 Hartree Al -1.6787011718 0.5547641985 -0.7141202906 O -2.2672001373 2.3536241531 -0.1333417203 H -1.7430067767 3.0824440470 0.2471132432 H -3.1279208031 2.3811144262 0.3836593503 O 0.0404172505 1.3174425231 -0.9269007709 H 0.4494804543 1.6536150922 -1.7618663156 H 0.6762897670 1.4330618412 -0.1882521680 O -3.1955376349 -0.1010341677 -0.2852520403 H -3.8237157126 -0.7355031667 -0.6416708677 H -9.4396745115 0.8640163358 1.8615345369 O -0.9887430807 -1.1326491340 -1.5444292863 H -0.1239389986 -1.3330792836 -1.9479296961 H -1.5176588952 -1.9689332204 -1.5639291841 O -1.9292534175 1.1172689750 -2.6479121326 H -2.0970357748 0.5518912041 -3.4229847064 H -2.3676671436 1.9784274797 -2.8086390541 O -1.0239289172 0.1563529634 1.1115958940 H -0.2732731695 -0.3714772595 1.4432644888 H -1.8638223577 -0.3140095139 1.3662309622 N -9.9415353818 0.7378339979 2.8043917927 H -9.4403808178 -0.0868450331 3.1772364956 H -9.7196730730 1.4577341587 3.4663355442 H -10.9582633214 0.6190189463 2.7976266758 23 # ORCA AIMD Position Step 379, t=379.00 fs, E_Pot=-756.21530626 Hartree Al -1.6781418404 0.5541000498 -0.7172664841 O -2.2626316255 2.3550741436 -0.1363680504 H -1.7452141838 3.0887062406 0.2469156217 H -3.1166254763 2.3671849851 0.3720444366 O 0.0431459591 1.3133001295 -0.9266843679 H 0.4478609766 1.6457030941 -1.7693233049 H 0.6817864807 1.4378289032 -0.1829918978 O -3.1898388841 -0.1024424568 -0.2896541319 H -3.8233730690 -0.7541466071 -0.6279631813 H -9.4815446944 0.8744345563 1.8901313017 O -0.9836205139 -1.1295671309 -1.5424254374 H -0.1204980206 -1.3449766241 -1.9483294285 H -1.5288597783 -1.9550802311 -1.5585847456 O -1.9248753111 1.1242837713 -2.6503209968 H -2.0906681778 0.5460045242 -3.4200224322 H -2.3774575000 1.9790609225 -2.8085442088 O -1.0215957489 0.1556506025 1.1099213134 H -0.2648444835 -0.3641118198 1.4518117266 H -1.8560061007 -0.3061308280 1.3731963911 N -9.9665367896 0.7368441462 2.8156143259 H -9.4611498105 -0.0848042065 3.1906959532 H -9.7397065929 1.4542512264 3.4566879431 H -10.9649121454 0.6230497471 2.8124697919 23 # ORCA AIMD Position Step 380, t=380.00 fs, E_Pot=-756.21766078 Hartree Al -1.6775310449 0.5534215623 -0.7206527927 O -2.2585120265 2.3564724293 -0.1391894570 H -1.7437406733 3.0970670038 0.2463129286 H -3.1032548193 2.3514190932 0.3563479212 O 0.0464854425 1.3093921903 -0.9266531658 H 0.4452327065 1.6372067810 -1.7733482397 H 0.6869441159 1.4433511159 -0.1808055457 O -3.1844823646 -0.1040111499 -0.2938204803 H -3.8227977335 -0.7714120119 -0.6142512807 H -9.5322659519 0.8886467449 1.9211127791 O -0.9786725989 -1.1266600989 -1.5403996230 H -0.1149479679 -1.3576238602 -1.9493313095 H -1.5383235668 -1.9388103450 -1.5527756856 O -1.9204129022 1.1314596844 -2.6523317806 H -2.0852102329 0.5387278661 -3.4185150816 H -2.3883341601 1.9804827702 -2.8102463727 O -1.0194547349 0.1549188267 1.1081596195 H -0.2559690033 -0.3579911202 1.4611571480 H -1.8485062771 -0.2993678090 1.3838195395 N -9.9899111288 0.7348347464 2.8259296840 H -9.4866462764 -0.0884460210 3.2068724540 H -9.7549458890 1.4709046335 3.4591228793 H -10.9859963330 0.6229819311 2.8229047804 23 # ORCA AIMD Position Step 381, t=381.00 fs, E_Pot=-756.22024756 Hartree Al -1.6768150799 0.5527515994 -0.7242710986 O -2.2544521711 2.3578726922 -0.1419672406 H -1.7400404888 3.1058282765 0.2446319828 H -3.0930367339 2.3344565146 0.3399729050 O 0.0504762051 1.3057317723 -0.9267251684 H 0.4418945251 1.6283099137 -1.7739450303 H 0.6906853260 1.4493631381 -0.1831114951 O -3.1796784035 -0.1059066523 -0.2978165059 H -3.8196033789 -0.7846935460 -0.5994310038 H -9.5866719337 0.9066545409 1.9452886825 O -0.9737574439 -1.1239020317 -1.5384192668 H -0.1094314615 -1.3704687408 -1.9498926682 H -1.5464573989 -1.9214191828 -1.5466785243 O -1.9159144975 1.1387140247 -2.6540555751 H -2.0803965766 0.5319531934 -3.4166331315 H -2.3998408562 1.9817420581 -2.8137808325 O -1.0172979734 0.1541361846 1.1063527999 H -0.2485823147 -0.3518305908 1.4703249792 H -1.8425990011 -0.2945109740 1.3984454386 N -10.0118154386 0.7320272405 2.8361867640 H -9.5166864499 -0.0965359573 3.2249218109 H -9.7670922753 1.5032168367 3.4710234964 H -11.0225644355 0.6189897295 2.8295967959 23 # ORCA AIMD Position Step 382, t=382.00 fs, E_Pot=-756.22148289 Hartree Al -1.6759490613 0.5521115049 -0.7281047820 O -2.2500771474 2.3593459724 -0.1448428354 H -1.7359904232 3.1129809305 0.2411774903 H -3.0905161408 2.3169374108 0.3260227728 O 0.0550505687 1.3022883258 -0.9268247755 H 0.4386716898 1.6196761655 -1.7725343990 H 0.6930755461 1.4557776258 -0.1897925470 O -3.1755277269 -0.1081942093 -0.3016610074 H -3.8129583222 -0.7929346169 -0.5832388828 H -9.6395813553 0.9284296346 1.9540287845 O -0.9687119386 -1.1212366750 -1.5365498458 H -0.1059935120 -1.3829028049 -1.9490131024 H -1.5541096535 -1.9047189149 -1.5404596342 O -1.9114412691 1.1459815573 -2.6556079290 H -2.0759373502 0.5274341242 -3.4126776982 H -2.4113285732 1.9817207898 -2.8190076142 O -1.0150234220 0.1532511079 1.1045637100 H -0.2440794905 -0.3446248726 1.4784640487 H -1.8383654860 -0.2915311017 1.4168554228 N -10.0328456169 0.7289487219 2.8475101342 H -9.5507950850 -0.1072175349 3.2436056474 H -9.7797302679 1.5407026058 3.4853566289 H -11.0679864675 0.6124161228 2.8336283355 23 # ORCA AIMD Position Step 383, t=383.00 fs, E_Pot=-756.22183400 Hartree Al -1.6748972112 0.5515211990 -0.7321305781 O -2.2452476795 2.3609143098 -0.1478666569 H -1.7331416718 3.1171892070 0.2357050145 H -3.0967261305 2.2995702208 0.3156419737 O 0.0600558320 1.2989974375 -0.9269165346 H 0.4366211274 1.6121990022 -1.7713688061 H 0.6952972615 1.4627452493 -0.1992511490 O -3.1719945212 -0.1108099696 -0.3053280518 H -3.8039351100 -0.7970866990 -0.5662590685 H -9.6887044813 0.9528837644 1.9451586537 O -0.9634364141 -1.1186065703 -1.5348277846 H -0.1056806342 -1.3945275575 -1.9461606891 H -1.5620828664 -1.8902768936 -1.5342521006 O -1.9070407413 1.1532317102 -2.6570563807 H -2.0716559547 0.5260938693 -3.4058672662 H -2.4222109079 1.9796229193 -2.8256747088 O -1.0126779625 0.1522028968 1.1028616920 H -0.2426911863 -0.3360198637 1.4851623610 H -1.8346187417 -0.2895649463 1.4381933017 N -10.0536711430 0.7261587419 2.8605086351 H -9.5881220502 -0.1186177385 3.2615580242 H -9.7961869721 1.5730339537 3.4957884238 H -11.1126191653 0.6050376772 2.8363421929 23 # ORCA AIMD Position Step 384, t=384.00 fs, E_Pot=-756.22130133 Hartree Al -1.6736348791 0.5509987010 -0.7363188502 O -2.2401483848 2.3625023019 -0.1509844493 H -1.7322142179 3.1183907713 0.2286540723 H -3.1082936408 2.2832997967 0.3075676129 O 0.0653132950 1.2957893873 -0.9270315301 H 0.4365820750 1.6066250853 -1.7725092023 H 0.6991775475 1.4706031240 -0.2090178220 O -3.1689312481 -0.1135811981 -0.3087656034 H -3.7951120913 -0.7997606068 -0.5496128776 H -9.7352643836 0.9770257934 1.9253149177 O -0.9579551781 -1.1159859626 -1.5332483594 H -0.1081167857 -1.4053221850 -1.9414760238 H -1.5706004928 -1.8787343200 -1.5281508280 O -1.9027307782 1.1604674076 -2.6583963713 H -2.0675507256 0.5276971606 -3.3966505745 H -2.4321736752 1.9753079227 -2.8334831296 O -1.0104263811 0.1509482962 1.1013055097 H -0.2433576180 -0.3263718917 1.4905539730 H -1.8295438851 -0.2873046569 1.4611659765 N -10.0747194801 0.7241601247 2.8749319459 H -9.6274430590 -0.1293278775 3.2776110882 H -9.8184583096 1.5932704982 3.4989210942 H -11.1485635151 0.5983969421 2.8391584555 23 # ORCA AIMD Position Step 385, t=385.00 fs, E_Pot=-756.22038281 Hartree Al -1.6721450081 0.5505599230 -0.7406368950 O -2.2351638634 2.3639378417 -0.1541087766 H -1.7329890125 3.1178349417 0.2210858707 H -3.1195302675 2.2692761226 0.2993396165 O 0.0706972632 1.2926233549 -0.9272636501 H 0.4387746065 1.6032020932 -1.7768046599 H 0.7063244135 1.4796913605 -0.2168292262 O -3.1661524683 -0.1162987113 -0.3119262314 H -3.7894639297 -0.8040791759 -0.5344325372 H -9.7815803628 0.9968341352 1.9052510766 O -0.9524197111 -1.1133927004 -1.5317700698 H -0.1116751590 -1.4156569293 -1.9356918224 H -1.5790869647 -1.8696062709 -1.5222228908 O -1.8984962324 1.1677155963 -2.6595597414 H -2.0637649398 0.5309393286 -3.3865289398 H -2.4412670782 1.9693575573 -2.8421350640 O -1.0084735403 0.1494791972 1.0999300754 H -0.2440862857 -0.3165181523 1.4951929926 H -1.8215946669 -0.2835323982 1.4844311304 N -10.0962061258 0.7233349180 2.8900050739 H -9.6672568328 -0.1386235467 3.2910383692 H -9.8471302504 1.5983513020 3.4942641241 H -11.1716191070 0.5935479484 2.8433950446 23 # ORCA AIMD Position Step 386, t=386.00 fs, E_Pot=-756.22022898 Hartree Al -1.6704154279 0.5502181041 -0.7450517147 O -2.2306772064 2.3650019370 -0.1571952903 H -1.7345941752 3.1175809409 0.2143675300 H -3.1253752263 2.2585972368 0.2888607900 O 0.0762015161 1.2895136623 -0.9277258803 H 0.4426782959 1.6015561871 -1.7834644231 H 0.7171868074 1.4900797204 -0.2217459494 O -3.1635414780 -0.1188272973 -0.3148000783 H -3.7887590913 -0.8119377627 -0.5212844882 H -9.8289644432 1.0088303643 1.8941652168 O -0.9470530074 -1.1108754722 -1.5303342596 H -0.1141363677 -1.4261276950 -1.9298172842 H -1.5863991444 -1.8616619621 -1.5165205006 O -1.8943000580 1.1750075593 -2.6604512956 H -2.0604813041 0.5339478555 -3.3774526161 H -2.4498442878 1.9628724695 -2.8513479744 O -1.0069724939 0.1478202192 1.0987447523 H -0.2427227775 -0.3073229677 1.4997097179 H -1.8102041893 -0.2775437208 1.5069938948 N -10.1182358651 0.7238232202 2.9048691875 H -9.7059764149 -0.1463182589 3.3015573790 H -9.8814767703 1.5891062617 3.4838969772 H -11.1815956590 0.5910088980 2.8501069001 23 # ORCA AIMD Position Step 387, t=387.00 fs, E_Pot=-756.22059398 Hartree Al -1.6684414732 0.5499808659 -0.7495292916 O -2.2269106365 2.3655130179 -0.1602651220 H -1.7361278292 3.1195130708 0.2096588014 H -3.1233596243 2.2520182832 0.2753265710 O 0.0819452693 1.2865302468 -0.9284915910 H 0.4472917991 1.6008953365 -1.7905481553 H 0.7306485620 1.5013784946 -0.2245846300 O -3.1611218049 -0.1211856729 -0.3174301527 H -3.7923923396 -0.8226959988 -0.5099042925 H -9.8772216959 1.0109886719 1.8971606124 O -0.9420499115 -1.1084914437 -1.5288978325 H -0.1137155887 -1.4372061909 -1.9246462303 H -1.5914017932 -1.8536656687 -1.5110774187 O -1.8901082643 1.1823494922 -2.6610066546 H -2.0577577988 0.5351152240 -3.3709279861 H -2.4583489304 1.9570698191 -2.8608311530 O -1.0059464555 0.1460098347 1.0977460581 H -0.2378828492 -0.2991716037 1.5043619820 H -1.7961083045 -0.2693477922 1.5284647644 N -10.1408166337 0.7254204853 2.9187845705 H -9.7421435917 -0.1524064773 3.3091908727 H -9.9195051598 1.5704341375 3.4723246918 H -11.1821520470 0.5907448605 2.8599932553 23 # ORCA AIMD Position Step 388, t=388.00 fs, E_Pot=-756.22017232 Hartree Al -1.6662231150 0.5498510041 -0.7540372917 O -2.2238485730 2.3653998762 -0.1633859654 H -1.7372726577 3.1243758579 0.2074282301 H -3.1142033335 2.2497825090 0.2594098634 O 0.0881149726 1.2837704272 -0.9295690154 H 0.4515707281 1.6003722141 -1.7959791235 H 0.7445296563 1.5128212070 -0.2273049766 O -3.1590323514 -0.1235201944 -0.3198905170 H -3.7978562699 -0.8336589684 -0.4995163001 H -9.9249859779 1.0029240783 1.9150307718 O -0.9374896849 -1.1062920303 -1.5274591925 H -0.1099391595 -1.4488876313 -1.9203405867 H -1.5934700494 -1.8449435611 -1.5059024887 O -1.8859163400 1.1897044840 -2.6612402992 H -2.0553802484 0.5338735590 -3.3672614172 H -2.4670286865 1.9527985255 -2.8702373603 O -1.0052652776 0.1440794930 1.0969294072 H -0.2295486186 -0.2917080876 1.5087502599 H -1.7811306959 -0.2595870909 1.5491229686 N -10.1638368877 0.7275569966 2.9311753159 H -9.7745628256 -0.1568717145 3.3141619259 H -9.9580853008 1.5512651895 3.4662400162 H -11.1805527170 0.5921102447 2.8733554163 23 # ORCA AIMD Position Step 389, t=389.00 fs, E_Pot=-756.21941687 Hartree Al -1.6637687232 0.5498245832 -0.7585445876 O -2.2212239011 2.3647353010 -0.1666517202 H -1.7385657325 3.1313099000 0.2072468305 H -3.1017292352 2.2515676932 0.2431050160 O 0.0948789528 1.2813174341 -0.9309132221 H 0.4548255153 1.5994268502 -1.7985038743 H 0.7565928986 1.5235569673 -0.2318785860 O -3.1574253797 -0.1260030849 -0.3222570224 H -3.8022107241 -0.8416855306 -0.4893549400 H -9.9700519115 0.9858938830 1.9442734554 O -0.9332999889 -1.1043110295 -1.5260645854 H -0.1038606937 -1.4605478835 -1.9163355440 H -1.5928030970 -1.8357067048 -1.5009597837 O -1.8817603118 1.1969988122 -2.6612572879 H -2.0528505282 0.5309449474 -3.3654205565 H -2.4757349742 1.9502599891 -2.8791318690 O -1.0046891570 0.1420442938 1.0962954943 H -0.2189640318 -0.2839956386 1.5119146149 H -1.7675697750 -0.2492318020 1.5697086546 N -10.1870968404 0.7294772851 2.9417636716 H -9.8024302442 -0.1595861501 3.3168386214 H -9.9938022548 1.5418693781 3.4726911588 H -11.1861600076 0.5939453756 2.8902143167 23 # ORCA AIMD Position Step 390, t=390.00 fs, E_Pot=-756.22004064 Hartree Al -1.6610954751 0.5498924879 -0.7630185810 O -2.2186139094 2.3636929752 -0.1701608756 H -1.7410410354 3.1383650871 0.2080617775 H -3.0916856958 2.2566245782 0.2291003706 O 0.1023168162 1.2792089662 -0.9324551388 H 0.4569142232 1.5979669346 -1.7981954911 H 0.7654452006 1.5329767655 -0.2393242774 O -3.1563723442 -0.1287289743 -0.3245832828 H -3.8035871058 -0.8448306160 -0.4790527378 H -10.0096570705 0.9626984500 1.9771292528 O -0.9293038996 -1.1025573150 -1.5247876295 H -0.0974098666 -1.4711581040 -1.9116665267 H -1.5903545712 -1.8269509015 -1.4961692835 O -1.8777096962 1.2041471420 -2.6612141119 H -2.0495323791 0.5278851663 -3.3636227352 H -2.4839059856 1.9490302997 -2.8869978891 O -1.0039760214 0.1399027304 1.0958533710 H -0.2079171664 -0.2749942962 1.5127618324 H -1.7572249446 -0.2390925226 1.5909112779 N -10.2104292114 0.7306691510 2.9508313846 H -9.8253409335 -0.1604817917 3.3177624847 H -10.0245611814 1.5477031479 3.4950938994 H -11.2067697409 0.5950392318 2.9105567468 23 # ORCA AIMD Position Step 391, t=391.00 fs, E_Pot=-756.22163715 Hartree Al -1.6582322975 0.5500420776 -0.7674197815 O -2.2156433862 2.3624587060 -0.1739728480 H -1.7455678601 3.1435297432 0.2087205910 H -3.0891919132 2.2641120987 0.2195815764 O 0.1103850792 1.2774245163 -0.9341294142 H 0.4582276142 1.5963709334 -1.7964408760 H 0.7709960868 1.5409293509 -0.2492593645 O -3.1558171155 -0.1316617461 -0.3268938316 H -3.8019358675 -0.8431498852 -0.4687388965 H -10.0409877750 0.9372313212 2.0027131886 O -0.9253117164 -1.1010163218 -1.5236983543 H -0.0923806627 -1.4797024345 -1.9054641911 H -1.5874479739 -1.8200227263 -1.4914231576 O -1.8738438731 1.2110774675 -2.6612575880 H -2.0448689046 0.5262685152 -3.3602293628 H -2.4907772552 1.9483897597 -2.8933083738 O -1.0029882436 0.1376424015 1.0956255541 H -0.1978945733 -0.2640438348 1.5105483094 H -1.7505721296 -0.2294235989 1.6127881488 N -10.2339039405 0.7311732928 2.9593342676 H -9.8432916262 -0.1596730212 3.3176663406 H -10.0505499113 1.5649698556 3.5302055532 H -11.2439581175 0.5948400192 2.9344625551 23 # ORCA AIMD Position Step 392, t=392.00 fs, E_Pot=-756.22300603 Hartree Al -1.6552173763 0.5502587221 -0.7717030319 O -2.2122151416 2.3611452661 -0.1780542253 H -1.7522846969 3.1456956147 0.2084536629 H -3.0956092699 2.2734623008 0.2148646521 O 0.1189326520 1.2758920554 -0.9359031274 H 0.4594749443 1.5953109346 -1.7954063869 H 0.7744509647 1.5477869687 -0.2599809742 O -3.1555804669 -0.1346377317 -0.3291904345 H -3.7990235303 -0.8386813915 -0.4589276144 H -10.0623213239 0.9131647066 2.0116263088 O -0.9212118968 -1.0996644379 -1.5228361480 H -0.0895822914 -1.4855840551 -1.8973464658 H -1.5851660655 -1.8159607070 -1.4866135616 O -1.8702213936 1.2177497513 -2.6614725528 H -2.0385524069 0.5269917451 -3.3544464061 H -2.4956941853 1.9477331987 -2.8976425092 O -1.0017430894 0.1352506520 1.0956440125 H -0.1894912578 -0.2511159236 1.5051962983 H -1.7465499091 -0.2198470497 1.6345050610 N -10.2579049533 0.7314096886 2.9684454228 H -9.8566752962 -0.1574688980 3.3174672672 H -10.0733135806 1.5841067679 3.5702071535 H -11.2918887579 0.5937075987 2.9618034188 23 # ORCA AIMD Position Step 393, t=393.00 fs, E_Pot=-756.22358016 Hartree Al -1.6520893329 0.5505280955 -0.7758231295 O -2.2085758218 2.3597657447 -0.1822747661 H -1.7604617289 3.1450111537 0.2070765037 H -3.1076201506 2.2844179750 0.2130841189 O 0.1277567865 1.2745146336 -0.9377972465 H 0.4613434195 1.5954335215 -1.7971071947 H 0.7778210367 1.5543154016 -0.2690723374 O -3.1554110305 -0.1374194330 -0.3314651717 H -3.7977311110 -0.8346517450 -0.4502799028 H -10.0743062161 0.8924445751 2.0025446351 O -0.9170204389 -1.0984892015 -1.5221985905 H -0.0885444631 -1.4888150374 -1.8875318965 H -1.5838324323 -1.8149506286 -1.4816694987 O -1.8668554760 1.2241625872 -2.6618582923 H -2.0305921349 0.5299158753 -3.3466216502 H -2.4984099265 1.9469004187 -2.8997996366 O -1.0003860154 0.1327340302 1.0959294234 H -0.1821971402 -0.2368185373 1.4973507607 H -1.7431808395 -0.2096846167 1.6546734263 N -10.2828889793 0.7318562806 2.9788112180 H -9.8662694242 -0.1541691495 3.3181667178 H -10.0943868319 1.5960142276 3.6070394721 H -11.3410379517 0.5924497036 2.9918811012 23 # ORCA AIMD Position Step 394, t=394.00 fs, E_Pot=-756.22312382 Hartree Al -1.6488872922 0.5508350964 -0.7797373523 O -2.2051662817 2.3582619192 -0.1864737447 H -1.7686612960 3.1427693300 0.2049538477 H -3.1194517593 2.2967260318 0.2112884517 O 0.1366887201 1.2732148937 -0.9398848301 H 0.4641567778 1.5970238643 -1.8024108821 H 0.7829867404 1.5613170310 -0.2744408738 O -3.1550879365 -0.1398057307 -0.3337204491 H -3.8004593889 -0.8337446740 -0.4432759872 H -10.0801163714 0.8752022919 1.9838820495 O -0.9128787966 -1.0974973356 -1.5217458677 H -0.0876310520 -1.4900082537 -1.8767564569 H -1.5828876541 -1.8162202094 -1.4765746764 O -1.8637079222 1.2303445114 -2.6623330317 H -2.0212833967 0.5339493726 -3.3381171954 H -2.4991899757 1.9462576673 -2.8998474106 O -0.9991107367 0.1301304537 1.0964656139 H -0.1747005225 -0.2221455722 1.4881670978 H -1.7385230228 -0.1984002026 1.6719731014 N -10.3090925479 0.7328417671 2.9902549033 H -9.8731981869 -0.1498222218 3.3206307894 H -10.1146638501 1.5953864616 3.6351047238 H -11.3828976299 0.5917166349 3.0234557819 23 # ORCA AIMD Position Step 395, t=395.00 fs, E_Pot=-756.22261794 Hartree Al -1.6456445589 0.5511643643 -0.7834091423 O -2.2023981773 2.3565622099 -0.1905289017 H -1.7751984337 3.1407384997 0.2026914903 H -3.1260063921 2.3098970450 0.2068684390 O 0.1456660416 1.2719739275 -0.9422527096 H 0.4677480762 1.5998449858 -1.8105623268 H 0.7906832523 1.5691764496 -0.2754014634 O -3.1545224929 -0.1417346318 -0.3359795721 H -3.8076242654 -0.8365035712 -0.4380056503 H -10.0840415693 0.8610600446 1.9676717502 O -0.9089901811 -1.0967088438 -1.5214214008 H -0.0847208329 -1.4900857677 -1.8659451078 H -1.5812243157 -1.8184303302 -1.4713679652 O -1.8607010962 1.2363342757 -2.6627678595 H -2.0110912373 0.5375152748 -3.3308115311 H -2.4987377105 1.9465594756 -2.8980971309 O -0.9980654859 0.1275058420 1.0971884383 H -0.1655729353 -0.2080981009 1.4789074566 H -1.7314744193 -0.1859259924 1.6857701716 N -10.3364667659 0.7344379678 3.0021674886 H -9.8788929500 -0.1440726420 3.3253933912 H -10.1343768519 1.5810173017 3.6518166709 H -11.4123692305 0.5917332117 3.0550882798 23 # ORCA AIMD Position Step 396, t=396.00 fs, E_Pot=-756.22304923 Hartree Al -1.6423893399 0.5514993559 -0.7868090547 O -2.2005007686 2.3546410749 -0.1943790779 H -1.7786822762 3.1402590599 0.2007006330 H -3.1248020845 2.3231953599 0.1984125805 O 0.1547446660 1.2708390753 -0.9449500346 H 0.4716233215 1.6032718515 -1.8195736918 H 0.8000910731 1.5776131840 -0.2730802278 O -3.1537816217 -0.1433028781 -0.3382830691 H -3.8172957564 -0.8410053360 -0.4342064715 H -10.0900084221 0.8499913566 1.9634860480 O -0.9055226832 -1.0961475122 -1.5211812484 H -0.0781944119 -1.4898158361 -1.8557830843 H -1.5777653294 -1.8203127975 -1.4661169921 O -1.8577474866 1.2421502393 -2.6630405991 H -2.0004810327 0.5393497199 -3.3263267495 H -2.4979112501 1.9485936902 -2.8950032637 O -0.9972751165 0.1249373621 1.0979934952 H -0.1541374404 -0.1953086895 1.4704968800 H -1.7221505967 -0.1727562092 1.6964437166 N -10.3647347376 0.7364328818 3.0139228353 H -9.8849731332 -0.1363118524 3.3326202720 H -10.1531052710 1.5555048094 3.6575591687 H -11.4283605280 0.5922593580 3.0854415671 23 # ORCA AIMD Position Step 397, t=397.00 fs, E_Pot=-756.22379605 Hartree Al -1.6391473971 0.5518224602 -0.7899127203 O -2.1994534729 2.3525582011 -0.1980153569 H -1.7784549467 3.1414756106 0.1988266793 H -3.1166337659 2.3357811366 0.1859786568 O 0.1640418801 1.2698934481 -0.9479628680 H 0.4752853261 1.6066195329 -1.8271919109 H 0.8093464414 1.5858389697 -0.2698291559 O -3.1530121898 -0.1446834144 -0.3406736887 H -3.8263629076 -0.8441468727 -0.4315048424 H -10.1008676702 0.8423819620 1.9762122167 O -0.9025237916 -1.0958337769 -1.5210185296 H -0.0678124591 -1.4893909824 -1.8463789994 H -1.5719742932 -1.8212275513 -1.4608792636 O -1.8547816547 1.2477657445 -2.6630884960 H -1.9897828972 0.5392549120 -3.3253257077 H -2.4973718300 1.9527830415 -2.8910321770 O -0.9966118669 0.1224953983 1.0987541960 H -0.1410369061 -0.1838630015 1.4632717099 H -1.7117924567 -0.1598258091 1.7053449441 N -10.3934501341 0.7383702415 3.0250083538 H -9.8930243462 -0.1260765044 3.3422264801 H -10.1696996297 1.5250190869 3.6556655646 H -11.4337808223 0.5926106357 3.1135000918 23 # ORCA AIMD Position Step 398, t=398.00 fs, E_Pot=-756.22367462 Hartree Al -1.6359432280 0.5521151137 -0.7927013011 O -2.1989919295 2.3504495561 -0.2014747828 H -1.7746716069 3.1432611234 0.1963297545 H -3.1053790607 2.3469057361 0.1709883182 O 0.1736568449 1.2692080766 -0.9512265343 H 0.4785083181 1.6094595256 -1.8318493169 H 0.8165630205 1.5929945476 -0.2680915880 O -3.1523314858 -0.1460143950 -0.3431841616 H -3.8322176663 -0.8434026667 -0.4296452160 H -10.1181662186 0.8388134549 2.0059160777 O -0.8998951418 -1.0957747625 -1.5209659925 H -0.0548848355 -1.4883439738 -1.8372470250 H -1.5640719678 -1.8214026544 -1.4556689452 O -1.8517791101 1.2531133170 -2.6629287098 H -1.9791544739 0.5383385253 -3.3272875658 H -2.4972996597 1.9589073137 -2.8865446654 O -0.9958435233 0.1202322846 1.0993446118 H -0.1280386878 -0.1734287643 1.4570757433 H -1.7021837585 -0.1481984875 1.7143345553 N -10.4220628136 0.7396538931 3.0350394919 H -9.9042769346 -0.1135489602 3.3540645440 H -10.1823090857 1.4985189609 3.6520141116 H -11.4352790863 0.5917082032 3.1387812122 23 # ORCA AIMD Position Step 399, t=399.00 fs, E_Pot=-756.22311322 Hartree Al -1.6328013726 0.5523585795 -0.7951611392 O -2.1986948552 2.3484738214 -0.2048330021 H -1.7680436897 3.1438365295 0.1922226764 H -3.0968380070 2.3560927913 0.1557138895 O 0.1836127429 1.2688028957 -0.9546545951 H 0.4814712786 1.6118118413 -1.8332436295 H 0.8207171832 1.5985799940 -0.2693953788 O -3.1517521549 -0.1473275545 -0.3458332714 H -3.8339112835 -0.8379632887 -0.4285940886 H -10.1419677951 0.8399040797 2.0478644005 O -0.8974392870 -1.0959510586 -1.5210768642 H -0.0416058808 -1.4858611887 -1.8276131860 H -1.5549268325 -1.8218216005 -1.4504431698 O -1.8487528325 1.2581160502 -2.6626349402 H -1.9686532335 0.5385391058 -3.3309154984 H -2.4973442708 1.9661223277 -2.8817476489 O -0.9947433679 0.1181763008 1.0996698367 H -0.1172050099 -0.1635704145 1.4515964620 H -1.6947122961 -0.1386585576 1.7249563296 N -10.4500182586 0.7397702570 3.0439012716 H -9.9193502560 -0.0998008543 3.3680525287 H -10.1890770487 1.4848364475 3.6528965790 H -11.4418327042 0.5883059933 3.1614558365 23 # ORCA AIMD Position Step 400, t=400.00 fs, E_Pot=-756.22318989 Hartree Al -1.6297465629 0.5525350871 -0.7972819013 O -2.1981667555 2.3467490930 -0.2081694102 H -1.7594385184 3.1416689392 0.1857448769 H -3.0962137852 2.3632156615 0.1422422438 O 0.1938324189 1.2686317790 -0.9581673120 H 0.4847196611 1.6141529001 -1.8323831539 H 0.8220476275 1.6026859063 -0.2738506933 O -3.1511619819 -0.1485301131 -0.3486254127 H -3.8325089987 -0.8290262289 -0.4285404361 H -10.1706161440 0.8462818975 2.0924034235 O -0.8949509884 -1.0963142954 -1.5213977299 H -0.0300257318 -1.4812550184 -1.8168241156 H -1.5456506217 -1.8237751906 -1.4451244667 O -1.8457341079 1.2627208064 -2.6622888525 H -1.9583468503 0.5417637386 -3.3348714145 H -2.4968358620 1.9732697174 -2.8767314749 O -0.9932016409 0.1163313100 1.0996958322 H -0.1099610164 -0.1540425853 1.4467037988 H -1.6895380801 -0.1314086947 1.7376140312 N -10.4769136975 0.7385880709 3.0520452330 H -9.9381396007 -0.0866901452 3.3841927581 H -10.1897828547 1.4878578434 3.6611842849 H -11.4612024330 0.5815687594 3.1821197615 23 # ORCA AIMD Position Step 401, t=401.00 fs, E_Pot=-756.22364789 Hartree Al -1.6268044902 0.5526287891 -0.7990544086 O -2.1972492541 2.3453158460 -0.2115141053 H -1.7495617519 3.1361352206 0.1767047335 H -3.1050726260 2.3684114472 0.1313083628 O 0.2041480780 1.2685913814 -0.9617165759 H 0.4889941636 1.6172547692 -1.8311615589 H 0.8219939634 1.6060076240 -0.2801543545 O -3.1503534430 -0.1494357123 -0.3515533095 H -3.8306565177 -0.8193015232 -0.4298233859 H -10.2009531558 0.8585894450 2.1263417678 O -0.8923036362 -1.0968032047 -1.5219479481 H -0.0212316506 -1.4743153071 -1.8046272455 H -1.5370727064 -1.8282505649 -1.4396542291 O -1.8427489459 1.2669150770 -2.6619370775 H -1.9483781261 0.5491420476 -3.3384014631 H -2.4951312599 1.9793158337 -2.8715511545 O -0.9912713549 0.1146853793 1.0994546029 H -0.1065123050 -0.1449303736 1.4426211022 H -1.6854654120 -0.1260660876 1.7513224015 N -10.5026936069 0.7364423459 3.0605814480 H -9.9599526861 -0.0763486460 3.4024345355 H -10.1870742699 1.5040973553 3.6743412473 H -11.4954123320 0.5718151988 3.2011553795 23 # ORCA AIMD Position Step 402, t=402.00 fs, E_Pot=-756.22445668 Hartree Al -1.6239995398 0.5526263215 -0.8004717974 O -2.1961078071 2.3441284669 -0.2148335504 H -1.7387538547 3.1278203391 0.1655934738 H -3.1201611164 2.3719183855 0.1219461580 O 0.2143535975 1.2685553501 -0.9653062084 H 0.4949471647 1.6218665351 -1.8315009190 H 0.8226767995 1.6096218893 -0.2861266735 O -3.1491096320 -0.1498480353 -0.3546048907 H -3.8312988842 -0.8117154664 -0.4327937704 H -10.2300967900 0.8770676545 2.1388897244 O -0.8895028022 -1.0973682856 -1.5227106918 H -0.0149326823 -1.4654487975 -1.7912549709 H -1.5292928134 -1.8353901105 -1.4340496087 O -1.8397980298 1.2707285048 -2.6615665222 H -1.9389657101 0.5606322015 -3.3416693698 H -2.4919324288 1.9837343093 -2.8662993914 O -0.9891306072 0.1132251978 1.0990136353 H -0.1057703086 -0.1366144386 1.4399058789 H -1.6806144205 -0.1219324661 1.7642245819 N -10.5276556839 0.7338827658 3.0707194322 H -9.9838388812 -0.0705312592 3.4224565203 H -10.1855151662 1.5257964411 3.6869533765 H -11.5395400714 0.5606798657 3.2182613298 23 # ORCA AIMD Position Step 403, t=403.00 fs, E_Pot=-756.22534256 Hartree Al -1.6213474125 0.5525180655 -0.8015332042 O -2.1951030837 2.3430743027 -0.2180757074 H -1.7269921485 3.1183071848 0.1534343866 H -3.1354709282 2.3740011682 0.1123666275 O 0.2242792787 1.2684265569 -0.9689870940 H 0.5028596134 1.6283445337 -1.8343910959 H 0.8259809599 1.6145165629 -0.2897454409 O -3.1473168288 -0.1496650214 -0.3577709577 H -3.8360026007 -0.8077931619 -0.4376478656 H -10.2580379268 0.9004798207 2.1296987050 O -0.8866797075 -1.0979863522 -1.5236383893 H -0.0096213323 -1.4555553070 -1.7773034645 H -1.5216262265 -1.8443894634 -1.4284346135 O -1.8368517593 1.2742182769 -2.6611074386 H -1.9303488469 0.5751052687 -3.3456890626 H -2.4874259828 1.9866665024 -2.8611269168 O -0.9869910814 0.1119475061 1.0984325451 H -0.1058223903 -0.1296021716 1.4392454366 H -1.6734164511 -0.1183530306 1.7745099835 N -10.5521312506 0.7314361867 3.0829257380 H -10.0090099431 -0.0700473686 3.4434729647 H -10.1895891979 1.5454158524 3.6943185845 H -11.5851651484 0.5504286784 3.2327340814 23 # ORCA AIMD Position Step 404, t=404.00 fs, E_Pot=-756.22535129 Hartree Al -1.6188577512 0.5522967434 -0.8022427602 O -2.1945759140 2.3420147378 -0.2212195611 H -1.7141330039 3.1095187413 0.1414082144 H -3.1454217788 2.3749727360 0.1011159575 O 0.2338617144 1.2681833598 -0.9728198963 H 0.5125194542 1.6364537564 -1.8393980052 H 0.8326212120 1.6210609641 -0.2902468326 O -3.1450311584 -0.1489404153 -0.3610536425 H -3.8438378086 -0.8066622671 -0.4443130413 H -10.2876753274 0.9256138651 2.1092514281 O -0.8840240793 -1.0986564088 -1.5246718839 H -0.0032257791 -1.4457135276 -1.7634764261 H -1.5129926058 -1.8539037832 -1.4230021281 O -1.8338557804 1.2774455395 -2.6604611759 H -1.9227135769 0.5908066972 -3.3519311267 H -2.4822517763 1.9888692525 -2.8562208480 O -0.9849935771 0.1108593811 1.0977352424 H -0.1048191804 -0.1242793198 1.4411302000 H -1.6633752933 -0.1149726131 1.7811915008 N -10.5762520918 0.7295207171 3.0967366100 H -10.0351218273 -0.0745373589 3.4642264742 H -10.2024262891 1.5579562936 3.6941027833 H -11.6246496679 0.5431059760 3.2440707433 23 # ORCA AIMD Position Step 405, t=405.00 fs, E_Pot=-756.22507829 Hartree Al -1.6165310918 0.5519564920 -0.8026127352 O -2.1946905008 2.3408374874 -0.2242884996 H -1.7002942293 3.1028841371 0.1304148907 H -3.1469950051 2.3752380798 0.0877250863 O 0.2431638824 1.2678910035 -0.9768309570 H 0.5233156366 1.6454484408 -1.8449188084 H 0.8417838163 1.6287498873 -0.2885909379 O -3.1424399605 -0.1478425213 -0.3644643154 H -3.8519773949 -0.8057091787 -0.4524993140 H -10.3221840898 0.9484216399 2.0908253052 O -0.8816853310 -1.0993892438 -1.5257646576 H 0.0058630297 -1.4367435192 -1.7502699797 H -1.5024432063 -1.8626694035 -1.4179427830 O -1.8307526451 1.2804471233 -2.6595479167 H -1.9161056563 0.6061654559 -3.3615967223 H -2.4772190770 1.9913709879 -2.8517268439 O -0.9831354950 0.1099704625 1.0969067509 H -0.1018694212 -0.1206971693 1.4455406187 H -1.6513188891 -0.1118241210 1.7844639004 N -10.6000213795 0.7283742523 3.1112958089 H -10.0622815424 -0.0826588246 3.4832117702 H -10.2254119617 1.5614554900 3.6864391256 H -11.6533397542 0.5400764585 3.2522888470 23 # ORCA AIMD Position Step 406, t=406.00 fs, E_Pot=-756.22563406 Hartree Al -1.6143573286 0.5514943197 -0.8026630951 O -2.1953603633 2.3394980463 -0.2273375462 H -1.6862393392 3.0986653363 0.1207531117 H -3.1405488893 2.3753152329 0.0728519348 O 0.2523257246 1.2676674795 -0.9809931194 H 0.5344897289 1.6543900583 -1.8490264679 H 0.8516214283 1.6364325662 -0.2869108347 O -3.1397565960 -0.1465533198 -0.3680122877 H -3.8573903766 -0.8022052801 -0.4618637120 H -10.3632357849 0.9654075994 2.0842754931 O -0.8796893591 -1.1001957848 -1.5269005602 H 0.0178634129 -1.4288677238 -1.7377659257 H -1.4895857395 -1.8700370416 -1.4133728218 O -1.8275082883 1.2832160210 -2.6583559028 H -1.9103854172 0.6205132085 -3.3749032525 H -2.4729466563 1.9950305818 -2.8476643379 O -0.9812609861 0.1092856835 1.0959064185 H -0.0974533819 -0.1185100729 1.4518236099 H -1.6391728647 -0.1092703199 1.7855976607 N -10.6234158102 0.7279904947 3.1257957619 H -10.0908383047 -0.0924874894 3.4989665778 H -10.2581151351 1.5570152654 3.6736628886 H -11.6700821419 0.5418987613 3.2579314577 23 # ORCA AIMD Position Step 407, t=407.00 fs, E_Pot=-756.22677970 Hartree Al -1.6123265252 0.5509062183 -0.8024171561 O -2.1962516302 2.3380223239 -0.2304441069 H -1.6733810169 3.0959876794 0.1121539689 H -3.1297574324 2.3758049334 0.0581395049 O 0.2614808054 1.2676267805 -0.9852388366 H 0.5453951506 1.6625036701 -1.8503556820 H 0.8602097686 1.6428511458 -0.2873872994 O -3.1371139482 -0.1451800170 -0.3716981539 H -3.8583179493 -0.7946381166 -0.4721604655 H -10.4107316880 0.9743072304 2.0942447069 O -0.8779157582 -1.1010730439 -1.5280956406 H 0.0314062314 -1.4216921301 -1.7256674317 H -1.4747745039 -1.8762185115 -1.4092761956 O -1.8241315094 1.2857106683 -2.6569636689 H -1.9052482336 0.6342862772 -3.3908080736 H -2.4695577851 2.0001595827 -2.8438727071 O -0.9791311485 0.1088022505 1.0946945628 H -0.0930016831 -0.1171248177 1.4588900200 H -1.6292735580 -0.1078000990 1.7863169248 N -10.6464129206 0.7281126214 3.1395975330 H -10.1210205169 -0.1020705097 3.5103993941 H -10.2982926448 1.5487937529 3.6600630357 H -11.6772331362 0.5482958201 3.2620030030 23 # ORCA AIMD Position Step 408, t=408.00 fs, E_Pot=-756.22764739 Hartree Al -1.6104306822 0.5501878635 -0.8018995868 O -2.1968823427 2.3364677727 -0.2337005765 H -1.6633404706 3.0935028816 0.1041020236 H -3.1204508829 2.3773260284 0.0457494904 O 0.2706948823 1.2678302498 -0.9894883154 H 0.5556788066 1.6694435356 -1.8486863118 H 0.8663872933 1.6471597223 -0.2912368587 O -3.1345186565 -0.1437189219 -0.3755079485 H -3.8549892456 -0.7832926433 -0.4833539962 H -10.4631697162 0.9742297172 2.1204765764 O -0.8761521934 -1.1019929839 -1.5293825519 H 0.0442574695 -1.4145103388 -1.7135411991 H -1.4589637438 -1.8821559473 -1.4055094551 O -1.8206739043 1.2878874889 -2.6555161548 H -1.9003004730 0.6486194254 -3.4073760457 H -2.4665946478 2.0064068300 -2.8400106770 O -0.9765381718 0.1085064271 1.0932671044 H -0.0900558877 -0.1159390490 1.4655927818 H -1.6233913513 -0.1077362239 1.7878446510 N -10.6689808119 0.7282996098 3.1522445435 H -10.1526527941 -0.1099237402 3.5170307002 H -10.3422496578 1.5434210116 3.6512574422 H -11.6804130101 0.5581718001 3.2658754566 23 # ORCA AIMD Position Step 409, t=409.00 fs, E_Pot=-756.22820364 Hartree Al -1.6086551719 0.5493374421 -0.8011379947 O -2.1968281627 2.3348763537 -0.2371875956 H -1.6573189845 3.0902411201 0.0962234173 H -3.1179680929 2.3803809954 0.0375043527 O 0.2799416959 1.2682649143 -0.9936763223 H 0.5653259674 1.6753651535 -1.8450225584 H 0.8701452561 1.6492002543 -0.2982358070 O -3.1318592235 -0.1420629061 -0.3794086109 H -3.8496216693 -0.7701749417 -0.4956790431 H -10.5179511134 0.9657670255 2.1579040352 O -0.8741882892 -1.1029081365 -1.5307895893 H 0.0543939747 -1.4066876139 -1.7010728535 H -1.4432895641 -1.8890364994 -1.4018720073 O -1.8172119312 1.2897331414 -2.6541704733 H -1.8951504081 0.6646334246 -3.4225467241 H -2.4631987312 2.0129608014 -2.8356244584 O -0.9734049829 0.1083713526 1.0916816650 H -0.0894732508 -0.1145502719 1.4711017298 H -1.6219385745 -0.1089968011 1.7900973463 N -10.6910695651 0.7281094639 3.1635904965 H -10.1850384943 -0.1153861280 3.5191151021 H -10.3860760971 1.5475069628 3.6524368337 H -11.6873878066 0.5698034838 3.2711426460 23 # ORCA AIMD Position Step 410, t=410.00 fs, E_Pot=-756.22855845 Hartree Al -1.6069869032 0.5483541172 -0.8001571222 O -2.1959535795 2.3332517332 -0.2409311244 H -1.6556562495 3.0861608935 0.0885266680 H -3.1238937444 2.3851451275 0.0339331563 O 0.2891092767 1.2688475296 -0.9977726953 H 0.5745924353 1.6808265657 -1.8412600839 H 0.8726140652 1.6495377074 -0.3067417938 O -3.1289645572 -0.1400587223 -0.3833561703 H -3.8453701361 -0.7580416019 -0.5095564307 H -10.5716778991 0.9511205847 2.1965103607 O -0.8718991495 -1.1037732333 -1.5323259738 H 0.0608982741 -1.3979440870 -1.6882207228 H -1.4286173651 -1.8976703437 -1.3982001573 O -1.8138153955 1.2912768450 -2.6530420232 H -1.8894886053 0.6827921629 -3.4349326550 H -2.4585249202 2.0190118761 -2.8302680263 O -0.9698125139 0.1083629113 1.0900479246 H -0.0910169361 -0.1128634491 1.4751290132 H -1.6239151414 -0.1110884721 1.7916197977 N -10.7126592450 0.7273659158 3.1740192735 H -10.2170056242 -0.1187906464 3.5176227843 H -10.4273964724 1.5634840664 3.6657520904 H -11.7053245514 0.5813366963 3.2793417401 23 # ORCA AIMD Position Step 411, t=411.00 fs, E_Pot=-756.22854095 Hartree Al -1.6054007240 0.5472427723 -0.7989849865 O -2.1944929139 2.3315596504 -0.2448864965 H -1.6577043377 3.0822647982 0.0814406437 H -3.1349235557 2.3913484268 0.0339925067 O 0.2980426979 1.2694603987 -1.0017925795 H 0.5837914492 1.6864806392 -1.8394152895 H 0.8755903907 1.6491998125 -0.3142928725 O -3.1257214118 -0.1376003149 -0.3873023161 H -3.8447475978 -0.7490272300 -0.5253871589 H -10.6209126089 0.9336979729 2.2231986998 O -0.8692936526 -1.1045732046 -1.5339740022 H 0.0643267910 -1.3884411479 -1.6752241002 H -1.4151632554 -1.9079487752 -1.3944745370 O -1.8105264177 1.2925802828 -2.6521686103 H -1.8831186110 0.7026620892 -3.4442351391 H -2.4520611895 2.0241195283 -2.8236056057 O -0.9659545782 0.1084526863 1.0884786850 H -0.0934472821 -0.1110720257 1.4779389391 H -1.6275650531 -0.1133339599 1.7903435914 N -10.7339254188 0.7262979578 3.1844497365 H -10.2470988577 -0.1214109953 3.5140985726 H -10.4660613782 1.5873323646 3.6889497405 H -11.7368268040 0.5914731022 3.2915124311 23 # ORCA AIMD Position Step 412, t=412.00 fs, E_Pot=-756.22890292 Hartree Al -1.6038687054 0.5460095410 -0.7976487535 O -2.1928917430 2.3297523967 -0.2489697292 H -1.6621221477 3.0801884362 0.0756267903 H -3.1450813772 2.3983257370 0.0357506459 O 0.3066066526 1.2700046619 -1.0057871473 H 0.5930672920 1.6927069948 -1.8407545751 H 0.8807575982 1.6491899589 -0.3186264312 O -3.1221667031 -0.1347097525 -0.3912186342 H -3.8479558980 -0.7432687944 -0.5432294893 H -10.6634318398 0.9166591674 2.2278279260 O -0.8664991155 -1.1053291115 -1.5356954273 H 0.0665358830 -1.3786951976 -1.6625054392 H -1.4025413317 -1.9188496380 -1.3908314827 O -1.8073442266 1.2937194178 -2.6515052247 H -1.8759649157 0.7229871698 -3.4513264599 H -2.4438558578 2.0284556500 -2.8154762691 O -0.9620499171 0.1086297063 1.0870412313 H -0.0949935864 -0.1095468615 1.4801758957 H -1.6312688510 -0.1151753095 1.7845605301 N -10.7553191421 0.7254079848 3.1958354843 H -10.2739621955 -0.1249562443 3.5103644853 H -10.5030176905 1.6111232038 3.7168971456 H -11.7783250655 0.5997076255 3.3078868001 23 # ORCA AIMD Position Step 413, t=413.00 fs, E_Pot=-756.22953816 Hartree Al -1.6023498487 0.5446649807 -0.7961799774 O -2.1915591272 2.3278092273 -0.2530935457 H -1.6675154628 3.0813417451 0.0716070805 H -3.1490689531 2.4052448412 0.0373754745 O 0.3147503698 1.2704541255 -1.0098057317 H 0.6022313288 1.6993408091 -1.8451977204 H 0.8887763918 1.6499030806 -0.3188522001 O -3.1185027266 -0.1315404224 -0.3950993261 H -3.8528223858 -0.7389367014 -0.5626721991 H -10.6990445019 0.9010951650 2.2113972433 O -0.8636948456 -1.1060854630 -1.5374443763 H 0.0698891741 -1.3693347497 -1.6505056669 H -1.3900705734 -1.9288772334 -1.3875095227 O -1.8042320859 1.2947600053 -2.6509473192 H -1.8680454649 0.7421146965 -3.4578264554 H -2.4344662980 2.0327374910 -2.8059077200 O -0.9582500947 0.1089021077 1.0857331095 H -0.0941968987 -0.1086327201 1.4825013802 H -1.6342197906 -0.1164039769 1.7736698329 N -10.7774023572 0.7252502385 3.2084113332 H -10.2968147400 -0.1306674869 3.5080713060 H -10.5389236483 1.6273403949 3.7442485500 H -11.8223165404 0.6060039932 3.3278940383 23 # ORCA AIMD Position Step 414, t=414.00 fs, E_Pot=-756.22938913 Hartree Al -1.6007972385 0.5432214515 -0.7946126283 O -2.1906963103 2.3257766468 -0.2571841342 H -1.6730616903 3.0860534784 0.0693987721 H -3.1443755621 2.4113229327 0.0377715276 O 0.3225286448 1.2708682976 -1.0138583268 H 0.6108099615 1.7057152874 -1.8514183549 H 0.8989163409 1.6508779664 -0.3159525052 O -3.1149982118 -0.1282969620 -0.3989549980 H -3.8561713291 -0.7334280034 -0.5829962376 H -10.7289240208 0.8863355093 2.1854893755 O -0.8610136205 -1.1068868113 -1.5391855288 H 0.0761399291 -1.3607921720 -1.6395215293 H -1.3772183467 -1.9367587068 -1.3847277418 O -1.8011342748 1.2957377473 -2.6503816394 H -1.8594322237 0.7586174517 -3.4653416292 H -2.4247189499 2.0379341088 -2.7950848550 O -0.9545761364 0.1092914938 1.0844895542 H -0.0906350755 -0.1084721167 1.4852559256 H -1.6366949613 -0.1172504993 1.7584142349 N -10.8006194222 0.7261845759 3.2216196264 H -10.3159088442 -0.1383036523 3.5082394230 H -10.5736436494 1.6314095099 3.7671609792 H -11.8612826805 0.6103645702 3.3504970065 23 # ORCA AIMD Position Step 415, t=415.00 fs, E_Pot=-756.22880402 Hartree Al -1.5991590435 0.5416913244 -0.7929824041 O -2.1902447518 2.3237754700 -0.2611901443 H -1.6787062667 3.0932954711 0.0684014291 H -3.1319114567 2.4159846142 0.0368180013 O 0.3300642091 1.2713550864 -1.0179080783 H 0.6182603820 1.7109836023 -1.8575527928 H 0.9095120784 1.6510827948 -0.3122229018 O -3.1118741793 -0.1251430915 -0.4027945871 H -3.8555575342 -0.7247860852 -0.6035273633 H -10.7545401108 0.8716530054 2.1638798339 O -0.8584666151 -1.1077582894 -1.5409049029 H 0.0855366495 -1.3530903829 -1.6296328728 H -1.3638805795 -1.9419688906 -1.3825885568 O -1.7980000048 1.2966504913 -2.6497411071 H -1.8502165395 0.7718868009 -3.4746253658 H -2.4153266874 2.0448030619 -2.7832845233 O -0.9509134878 0.1098255166 1.0832082566 H -0.0851723795 -0.1089427542 1.4883225502 H -1.6398658486 -0.1183178685 1.7405925995 N -10.8252001123 0.7282049919 3.2346614157 H -10.3325410810 -0.1459443785 3.5111551020 H -10.6063378067 1.6223442862 3.7838462334 H -11.8902037185 0.6126633441 3.3745671346 23 # ORCA AIMD Position Step 416, t=416.00 fs, E_Pot=-756.22868533 Hartree Al -1.5973835458 0.5400864693 -0.7913247432 O -2.1899169995 2.3219672987 -0.2650950191 H -1.6848863986 3.1011032850 0.0675939882 H -3.1157846727 2.4189408962 0.0353707455 O 0.3374762401 1.2720106770 -1.0218886887 H 0.6242141411 1.7145114814 -1.8620619568 H 0.9188436617 1.6494829396 -0.3101309596 O -3.1092277027 -0.1221449680 -0.4066071669 H -3.8503820050 -0.7125595912 -0.6239523996 H -10.7771755337 0.8571177663 2.1565377719 O -0.8559293803 -1.1086913711 -1.5426097208 H 0.0966764480 -1.3458598930 -1.6207497432 H -1.3504705556 -1.9449387373 -1.3810302538 O -1.7948042835 1.2974693006 -2.6490362260 H -1.8405089535 0.7823523571 -3.4851339682 H -2.4065583366 2.0534855238 -2.7708239557 O -0.9470753793 0.1105307869 1.0817829763 H -0.0795497961 -0.1097509191 1.4912777528 H -1.6452060698 -0.1203724698 1.7223705215 N -10.8511457139 0.7309279091 3.2468827362 H -10.3486206570 -0.1506692349 3.5166002905 H -10.6355892975 1.6027583240 3.7946754421 H -11.9074796069 0.6126222588 3.3991554616 23 # ORCA AIMD Position Step 417, t=417.00 fs, E_Pot=-756.22928112 Hartree Al -1.5954216025 0.5384195113 -0.7896746433 O -2.1893155091 2.3204971726 -0.2689212693 H -1.6919519404 3.1075128135 0.0659536051 H -3.1019670096 2.4201413979 0.0349271308 O 0.3448176338 1.2728718282 -1.0257302227 H 0.6286288120 1.7161399233 -1.8643169498 H 0.9259071137 1.6455288934 -0.3112896290 O -3.1070152523 -0.1192621231 -0.4103488394 H -3.8421633663 -0.6979646696 -0.6444987723 H -10.7978447821 0.8435405498 2.1680884472 O -0.8532022256 -1.1096411166 -1.5443177026 H 0.1072797381 -1.3385843617 -1.6127425735 H -1.3377648838 -1.9468393483 -1.3798564650 O -1.7915548198 1.2981647987 -2.6483388782 H -1.8304682869 0.7911840118 -3.4953116107 H -2.3981301579 2.0633654551 -2.7580416979 O -0.9429153821 0.1114246437 1.0801417144 H -0.0755352726 -0.1106268592 1.4937330811 H -1.6535705368 -0.1240176471 1.7053426725 N -10.8782550301 0.7337176123 3.2578472390 H -10.3659480935 -0.1498313329 3.5242529928 H -10.6595380797 1.5784352295 3.8020291234 H -11.9150392304 0.6098291385 3.4236803693 23 # ORCA AIMD Position Step 418, t=418.00 fs, E_Pot=-756.23049251 Hartree Al -1.5932306710 0.5367029093 -0.7880650353 O -2.1881134679 2.3194570214 -0.2727066830 H -1.6997725248 3.1113379930 0.0628125693 H -3.0958049317 2.4195626473 0.0368874079 O 0.3520475230 1.2738962259 -1.0293803343 H 0.6318263062 1.7162737007 -1.8648045547 H 0.9308012017 1.6393800871 -0.3159129407 O -3.1050923786 -0.1163815729 -0.4139460119 H -3.8338611724 -0.6833114939 -0.6658891705 H -10.8173034686 0.8321323475 2.1981213430 O -0.8500984116 -1.1105398960 -1.5460451649 H 0.1152836809 -1.3308759773 -1.6055379102 H -1.3266017919 -1.9490877178 -1.3788279909 O -1.7882803364 1.2987283500 -2.6477334942 H -1.8203179215 0.7997224390 -3.5033824365 H -2.3893821962 2.0733044888 -2.7453000681 O -0.9384156711 0.1125081259 1.0782706899 H -0.0742068890 -0.1114777186 1.4956169822 H -1.6645062945 -0.1294331736 1.6898841060 N -10.9061598275 0.7358690317 3.2673248777 H -10.3856377601 -0.1420958929 3.5339273107 H -10.6761393317 1.5571521129 3.8097207511 H -11.9180895644 0.6037547961 3.4480835801 23 # ORCA AIMD Position Step 419, t=419.00 fs, E_Pot=-756.23185351 Hartree Al -1.5907684478 0.5349535732 -0.7865289929 O -2.1862633849 2.3188736394 -0.2764530610 H -1.7075854104 3.1126293316 0.0580718702 H -3.0988289944 2.4169083314 0.0415045617 O 0.3590387232 1.2749716345 -1.0328222076 H 0.6343950094 1.7157541069 -1.8648970030 H 0.9347362573 1.6318880998 -0.3227667773 O -3.1033140195 -0.1133920967 -0.4173129780 H -3.8284923633 -0.6709137557 -0.6890023948 H -10.8359725795 0.8242887937 2.2409661239 O -0.8465287253 -1.1113307261 -1.5477940125 H 0.1197780851 -1.3226783107 -1.5991755431 H -1.3174669852 -1.9526033782 -1.3778063376 O -1.7850097010 1.2991781194 -2.6472622808 H -1.8103351820 0.8089155505 -3.5081892788 H -2.3796203992 2.0820966258 -2.7329966891 O -0.9337167767 0.1137669667 1.0762033506 H -0.0755446219 -0.1124703357 1.4973113433 H -1.6761798074 -0.1363079929 1.6751719536 N -10.9343886642 0.7368949275 3.2754362081 H -10.4077224297 -0.1281004238 3.5457294106 H -10.6840220431 1.5454155744 3.8210583751 H -11.9238810200 0.5939026193 3.4728495431 23 # ORCA AIMD Position Step 420, t=420.00 fs, E_Pot=-756.23217750 Hartree Al -1.5880014011 0.5331888479 -0.7850947302 O -2.1840363972 2.3187181652 -0.2801050850 H -1.7142002158 3.1125709671 0.0521725159 H -3.1079034903 2.4115606228 0.0475452356 O 0.3656172868 1.2759531654 -1.0360825136 H 0.6369921406 1.7155470812 -1.8662350662 H 0.9396311525 1.6243085738 -0.3296827091 O -3.1016392600 -0.1102665826 -0.4203963926 H -3.8272762218 -0.6616754136 -0.7142417037 H -10.8537968842 0.8214168145 2.2854474740 O -0.8425348417 -1.1119929766 -1.5495498155 H 0.1213668951 -1.3142959749 -1.5937788194 H -1.3102834932 -1.9573835841 -1.3768361257 O -1.7817498640 1.2995484965 -2.6468957386 H -1.8008085232 0.8190013630 -3.5097430327 H -2.3684858413 2.0889920100 -2.7215480755 O -0.9290587756 0.1151828487 1.0739831997 H -0.0785178952 -0.1139934766 1.4995790067 H -1.6861684457 -0.1440603402 1.6598676380 N -10.9624904044 0.7367638650 3.2828623878 H -10.4311132792 -0.1104083799 3.5600196927 H -10.6836292866 1.5449665043 3.8365714827 H -11.9391678549 0.5801248135 3.4987055629 23 # ORCA AIMD Position Step 421, t=421.00 fs, E_Pot=-756.23151348 Hartree Al -1.5848946901 0.5314300087 -0.7837895866 O -2.1818608538 2.3189202959 -0.2835791498 H -1.7184240339 3.1128867133 0.0458481615 H -3.1173761503 2.4029111536 0.0529720557 O 0.3716333912 1.2767205699 -1.0392187277 H 0.6400935678 1.7163408841 -1.8699315156 H 0.9473131416 1.6177987306 -0.3345845179 O -3.1001849195 -0.1070942779 -0.4231989560 H -3.8289540630 -0.6546198152 -0.7411365790 H -10.8702714456 0.8247100126 2.3171096581 O -0.8382715202 -1.1125477349 -1.5512841521 H 0.1219231491 -1.3063000472 -1.5895065379 H -1.3044283165 -1.9625085227 -1.3761536725 O -1.7784775949 1.2998721863 -2.6465320938 H -1.7919840972 0.8295247034 -3.5092230685 H -2.3561097041 2.0939598572 -2.7113541108 O -0.9246783259 0.1167444839 1.0716279123 H -0.0816657610 -0.1165062693 1.5032687719 H -1.6925033830 -0.1521638997 1.6429657134 N -10.9902453048 0.7358782419 3.2908000849 H -10.4539216515 -0.0928232623 3.5772631521 H -10.6777358608 1.5521234672 3.8534543511 H -11.9666362004 0.5631225194 3.5258327978 23 # ORCA AIMD Position Step 422, t=422.00 fs, E_Pot=-756.23191288 Hartree Al -1.5814170367 0.5296971504 -0.7826386369 O -2.1801065213 2.3193993875 -0.2868056455 H -1.7195026904 3.1150592168 0.0397863051 H -3.1220851464 2.3907093285 0.0559871035 O 0.3770252962 1.2772303827 -1.0422845348 H 0.6438168844 1.7182314128 -1.8759430733 H 0.9586180900 1.6128862369 -0.3366447093 O -3.0991642436 -0.1040349285 -0.4257761147 H -3.8305848978 -0.6475424722 -0.7684490035 H -10.8850811948 0.8346248623 2.3254373967 O -0.8339402491 -1.1130372910 -1.5529650712 H 0.1238360955 -1.2993389969 -1.5865005018 H -1.2990350480 -1.9666566651 -1.3760809947 O -1.7751426882 1.3001654165 -2.6460265101 H -1.7840373073 0.8395786290 -3.5085764471 H -2.3431002265 2.0976929750 -2.7027610271 O -0.9207157780 0.1184501854 1.0691244370 H -0.0838523992 -0.1203319801 1.5089386683 H -1.6943836347 -0.1603898855 1.6242680180 N -11.0177271374 0.7347911883 3.3003702709 H -10.4741973661 -0.0790897533 3.5976860166 H -10.6706119375 1.5607210854 3.8674870605 H -12.0034538676 0.5446654386 3.5532598394 23 # ORCA AIMD Position Step 423, t=423.00 fs, E_Pot=-756.23317249 Hartree Al -1.5775472195 0.5280116870 -0.7816653322 O -2.1789351604 2.3201071124 -0.2897472622 H -1.7175566259 3.1194566656 0.0342716732 H -3.1193314271 2.3752180620 0.0557329579 O 0.3818443379 1.2775291758 -1.0452922734 H 0.6479258398 1.7207263126 -1.8830848014 H 0.9729177790 1.6092539048 -0.3368176993 O -3.0987692560 -0.1012348811 -0.4281952546 H -3.8293279578 -0.6383632712 -0.7947867450 H -10.8992349430 0.8500623696 2.3125117145 O -0.8296956610 -1.1134962792 -1.5545673834 H 0.1288377888 -1.2939079080 -1.5848417503 H -1.2933852430 -1.9687956137 -1.3768832218 O -1.7716857615 1.3004162387 -2.6452471186 H -1.7770673792 0.8482623003 -3.5096773424 H -2.3303275309 2.1013161032 -2.6960306762 O -0.9171611722 0.1203027797 1.0664441640 H -0.0848828241 -0.1254743040 1.5165199558 H -1.6924743584 -0.1689293681 1.6045423665 N -11.0450735055 0.7339348078 3.3118284942 H -10.4909324452 -0.0713762028 3.6207653098 H -10.6665452198 1.5655957893 3.8754110761 H -12.0433999270 0.5271837676 3.5791313920 23 # ORCA AIMD Position Step 424, t=424.00 fs, E_Pot=-756.23318290 Hartree Al -1.5732748399 0.5263933970 -0.7808916656 O -2.1782593216 2.3210435792 -0.2924104632 H -1.7135928436 3.1251860931 0.0291236824 H -3.1095403342 2.3571437954 0.0525538793 O 0.3862238607 1.2777212786 -1.0482091766 H 0.6519868961 1.7230208495 -1.8896080054 H 0.9884712233 1.6059848156 -0.3373242755 O -3.0990821907 -0.0987643276 -0.4304966985 H -3.8237907993 -0.6260978449 -0.8192593882 H -10.9150705149 0.8683763468 2.2911015584 O -0.8255724706 -1.1139321976 -1.5560799625 H 0.1370997001 -1.2901803493 -1.5845368526 H -1.2871652326 -1.9686572794 -1.3786661489 O -1.7680596625 1.3005873183 -2.6441314186 H -1.7711087872 0.8551537027 -3.5134312179 H -2.3185591549 2.1058655823 -2.6913132067 O -0.9138670198 0.1223041570 1.0635633103 H -0.0855758816 -0.1315704730 1.5252619100 H -1.6886272320 -0.1783400637 1.5852313312 N -11.0722776778 0.7335072397 3.3245913445 H -10.5047287857 -0.0694421991 3.6449801535 H -10.6688877347 1.5640059192 3.8758782966 H -12.0800874320 0.5130754673 3.6015703065 23 # ORCA AIMD Position Step 425, t=425.00 fs, E_Pot=-756.23189255 Hartree Al -1.5685976196 0.5248586682 -0.7803363544 O -2.1777719544 2.3222385298 -0.2948584514 H -1.7091663521 3.1305902551 0.0239020149 H -3.0961073791 2.3374353719 0.0479483931 O 0.3903152516 1.2779122848 -1.0509822280 H 0.6555908916 1.7243971734 -1.8940340695 H 1.0033238702 1.6020745347 -0.3404798539 O -3.1000390238 -0.0965916362 -0.4326693625 H -3.8145959134 -0.6112195686 -0.8419274487 H -10.9350261316 0.8864208674 2.2751967723 O -0.8214682102 -1.1143169048 -1.5575083086 H 0.1471158502 -1.2879984995 -1.5855308463 H -1.2805518993 -1.9668884629 -1.3813457221 O -1.7642458369 1.3006344421 -2.6427159346 H -1.7661456742 0.8605384889 -3.5192948988 H -2.3081081560 2.1117758930 -2.6886290595 O -0.9106264228 0.1244503848 1.0604782267 H -0.0872458046 -0.1380246362 1.5340036663 H -1.6851045999 -0.1893110491 1.5678539517 N -11.0991945011 0.7334434658 3.3378525807 H -10.5176340100 -0.0710471802 3.6680922361 H -10.6795470167 1.5559615955 3.8695731285 H -12.1092063900 0.5041417485 3.6193740892 23 # ORCA AIMD Position Step 426, t=426.00 fs, E_Pot=-756.23087923 Hartree Al -1.5635247727 0.5234187707 -0.7800129914 O -2.1770509289 2.3237127634 -0.2972080774 H -1.7058215497 3.1341436481 0.0182651174 H -3.0842686745 2.3170235621 0.0441543343 O 0.3942247784 1.2781645285 -1.0535651650 H 0.6585076513 1.7245026579 -1.8957327634 H 1.0161289827 1.5968527132 -0.3476857623 O -3.1014488993 -0.0946014257 -0.4346507330 H -3.8040134213 -0.5953522930 -0.8638106649 H -10.9607327391 0.9015138361 2.2741374013 O -0.8172008301 -1.1145930493 -1.5588700133 H 0.1565271171 -1.2870249889 -1.5877408868 H -1.2740986247 -1.9647996047 -1.3846979680 O -1.7602605628 1.3005333111 -2.6411173102 H -1.7621242180 0.8652056064 -3.5255975709 H -2.2987132081 2.1186648085 -2.6878698178 O -0.9072865208 0.1267226894 1.0572204296 H -0.0909157136 -0.1442416279 1.5416251644 H -1.6835421264 -0.2022776340 1.5532995813 N -11.1256326231 0.7334711321 3.3509561995 H -10.5322088793 -0.0732946201 3.6878144626 H -10.6987624921 1.5440838559 3.8589909141 H -12.1293339003 0.5013326763 3.6322682138 23 # ORCA AIMD Position Step 427, t=427.00 fs, E_Pot=-756.23137182 Hartree Al -1.5580752962 0.5220833109 -0.7799306987 O -2.1757425274 2.3254407869 -0.2995891327 H -1.7045964851 3.1352215217 0.0122638808 H -3.0786737243 2.2966453303 0.0432293949 O 0.3979747109 1.2784747743 -1.0559351744 H 0.6607509303 1.7234820691 -1.8951828667 H 1.0266402735 1.5902097803 -0.3588672794 O -3.1030704314 -0.0926491712 -0.4363481293 H -3.7949267984 -0.5805180407 -0.8864545804 H -10.9928212644 0.9118002164 2.2916779431 O -0.8126039733 -1.1146982113 -1.5601834661 H 0.1632809434 -1.2869442759 -1.5910924517 H -1.2684371125 -1.9637717243 -1.3884824661 O -1.7561491062 1.3002959496 -2.6394793214 H -1.7589517905 0.8699918253 -3.5303787222 H -2.2896910416 2.1255101267 -2.6888027968 O -0.9038380065 0.1290756524 1.0538629984 H -0.0967621288 -0.1498196396 1.5474075858 H -1.6841237944 -0.2170455312 1.5413692964 N -11.1514085143 0.7332133964 3.3634412079 H -10.5505546059 -0.0738603793 3.7024110816 H -10.7251472111 1.5331033696 3.8480020111 H -12.1419680002 0.5046856317 3.6409021962 23 # ORCA AIMD Position Step 428, t=428.00 fs, E_Pot=-756.23314959 Hartree Al -1.5522796124 0.5208624354 -0.7800950949 O -2.1737519627 2.3273266930 -0.3020823316 H -1.7057519693 3.1344551681 0.0064547714 H -3.0806360555 2.2768761215 0.0459693536 O 0.4014995199 1.2787797522 -1.0581009209 H 0.6625307487 1.7219005326 -1.8937963897 H 1.0357673636 1.5825854856 -0.3724895888 O -3.1047137342 -0.0906331744 -0.4376911362 H -3.7892939083 -0.5680599794 -0.9110297926 H -11.0309633886 0.9163546371 2.3263793515 O -0.8076063624 -1.1145979263 -1.5614572585 H 0.1665081806 -1.2875987769 -1.5955398066 H -1.2639452242 -1.9645997492 -1.3925726230 O -1.7519688556 1.2999666330 -2.6379187582 H -1.7564898132 0.8753571429 -3.5322404337 H -2.2802683315 2.1311328452 -2.6910846832 O -0.9004238754 0.1314381224 1.0505050798 H -0.1039599375 -0.1546414306 1.5511949554 H -1.6856223163 -0.2327308519 1.5309054873 N -11.1763494530 0.7323174657 3.3750419847 H -10.5736524208 -0.0717223945 3.7110646983 H -10.7561701441 1.5286966065 3.8410261446 H -12.1513053757 0.5133315999 3.6467677229 23 # ORCA AIMD Position Step 429, t=429.00 fs, E_Pot=-756.23463433 Hartree Al -1.5461758003 0.5197683489 -0.7805072457 O -2.1712979195 2.3292019054 -0.3046877511 H -1.7088152166 3.1335540010 0.0017912511 H -3.0872041818 2.2583256410 0.0514786699 O 0.4046779282 1.2789849664 -1.0601043231 H 0.6641197306 1.7204950627 -1.8933767152 H 1.0452250106 1.5747591782 -0.3860875443 O -3.1063175977 -0.0885441716 -0.4386851192 H -3.7870159879 -0.5578796336 -0.9374764279 H -11.0739061283 0.9153542535 2.3715421785 O -0.8022652949 -1.1143082891 -1.5626849052 H 0.1668526491 -1.2890358354 -1.6010790577 H -1.2605319824 -1.9670839209 -1.3970311888 O -1.7477668162 1.2996028092 -2.6364895500 H -1.7545548911 0.8811429807 -3.5309052182 H -2.2699323775 2.1347544339 -2.6942854154 O -0.8972730962 0.1337297062 1.0472399146 H -0.1109482864 -0.1588394428 1.5533197298 H -1.6861715241 -0.2480620659 1.5203697709 N -11.2002892404 0.7306149465 3.3858132087 H -10.6011251700 -0.0673738871 3.7140064375 H -10.7894026135 1.5351061365 3.8415208797 H -12.1633435342 0.5256873425 3.6519500486 23 # ORCA AIMD Position Step 430, t=430.00 fs, E_Pot=-756.23455556 Hartree Al -1.5398033795 0.5188135905 -0.7811647437 O -2.1687647284 2.3308684546 -0.3073502862 H -1.7129542440 3.1345857854 -0.0006845644 H -3.0931226787 2.2417076999 0.0578480202 O 0.4073987150 1.2790126363 -1.0620079733 H 0.6656685667 1.7198035984 -1.8953234044 H 1.0567235141 1.5674505928 -0.3972987748 O -3.1079438252 -0.0864561691 -0.4394235967 H -3.7860398976 -0.5485453820 -0.9643557432 H -11.1196141486 0.9102930990 2.4151925901 O -0.7967428104 -1.1138909487 -1.5638478750 H 0.1662216649 -1.2914708746 -1.6077574511 H -1.2576906039 -1.9701458491 -1.4020786380 O -1.7435615050 1.2992521294 -2.6351728871 H -1.7529347363 0.8865823625 -3.5272994655 H -2.2586390645 2.1363622276 -2.6979416835 O -0.8945975221 0.1358833417 1.0441282275 H -0.1160103943 -0.1626481417 1.5543124672 H -1.6842866921 -0.2618803951 1.5085280414 N -11.2231360221 0.7282533996 3.3962987701 H -10.6312824023 -0.0627796754 3.7124927479 H -10.8239140303 1.5525422499 3.8504253701 H -12.1837523203 0.5399663697 3.6585540587 23 # ORCA AIMD Position Step 431, t=431.00 fs, E_Pot=-756.23417392 Hartree Al -1.5331998749 0.5180091853 -0.7820629030 O -2.1664851806 2.3321777455 -0.3100011094 H -1.7175681867 3.1389164576 -0.0002656342 H -3.0937008076 2.2276899964 0.0632348338 O 0.4096319905 1.2788455465 -1.0638669338 H 0.6670710981 1.7198746980 -1.8999871611 H 1.0709946034 1.5609077789 -0.4049723255 O -3.1096917200 -0.0844660716 -0.4400432344 H -3.7836766873 -0.5382197315 -0.9896070662 H -11.1658573689 0.9036828929 2.4427705127 O -0.7912329024 -1.1134253711 -1.5649247653 H 0.1669548846 -1.2951626238 -1.6156591803 H -1.2547822077 -1.9723925168 -1.4079766801 O -1.7393385571 1.2989358642 -2.6338984395 H -1.7514184816 0.8905412070 -3.5231438156 H -2.2468140004 2.1367344145 -2.7016172378 O -0.8925065899 0.1378569535 1.0411955260 H -0.1179532776 -0.1661837617 1.5545015511 H -1.6795322053 -0.2735436730 1.4948825570 N -11.2450166629 0.7256713879 3.4074406975 H -10.6615355478 -0.0609393249 3.7085472395 H -10.8604158917 1.5767628449 3.8659046864 H -12.2149510351 0.5548071154 3.6678986032 23 # ORCA AIMD Position Step 432, t=432.00 fs, E_Pot=-756.23567301 Hartree Al -1.5264044085 0.5173643954 -0.7831948603 O -2.1646005327 2.3330978785 -0.3125798552 H -1.7227380242 3.1463638926 0.0030861052 H -3.0866330199 2.2166943973 0.0665976228 O 0.4114607526 1.2785399458 -1.0657030363 H 0.6679668611 1.7202250393 -1.9065330432 H 1.0872421129 1.5547486357 -0.4096784624 O -3.1116052880 -0.0826350408 -0.4406599267 H -3.7780132024 -0.5256192280 -1.0115600485 H -11.2112183624 0.8975703320 2.4451877512 O -0.7858726737 -1.1129789335 -1.5659014764 H 0.1706875844 -1.3002250662 -1.6248529797 H -1.2513752964 -1.9727802428 -1.4148982917 O -1.7350632081 1.2986421992 -2.6325916039 H -1.7498284951 0.8919257970 -3.5201716516 H -2.2351756732 2.1371386120 -2.7049492988 O -0.8909695576 0.1396339536 1.0384450419 H -0.1165540739 -0.1692797084 1.5537280279 H -1.6727150908 -0.2831133537 1.4798006629 N -11.2663227242 0.7234589848 3.4199735228 H -10.6892301305 -0.0648981037 3.7044249892 H -10.9000419830 1.6013041143 3.8845860437 H -12.2545552157 0.5694747554 3.6800385839 23 # ORCA AIMD Position Step 433, t=433.00 fs, E_Pot=-756.23759399 Hartree Al -1.5194660257 0.5168831696 -0.7845514780 O -2.1630294476 2.3337235642 -0.3150502839 H -1.7291407569 3.1552648206 0.0087415541 H -3.0726318999 2.2087316390 0.0680088793 O 0.4130493819 1.2781981235 -1.0675022226 H 0.6678817040 1.7200769375 -1.9133886135 H 1.1034626011 1.5481806432 -0.4132585074 O -3.1136197002 -0.0809586623 -0.4413241366 H -3.7686815296 -0.5105088050 -1.0296316594 H -11.2553948737 0.8919824783 2.4265300577 O -0.7806799105 -1.1125903332 -1.5667788436 H 0.1774918218 -1.3064673516 -1.6353184357 H -1.2474617034 -1.9710396458 -1.4228481213 O -1.7307033730 1.2983339707 -2.6312261652 H -1.7480447184 0.8901302868 -3.5192578382 H -2.2244146853 2.1387645050 -2.7076808598 O -0.8898335415 0.1412201690 1.0358689417 H -0.1125602957 -0.1714891141 1.5513632652 H -1.6656350056 -0.2913065382 1.4643604497 N -11.2875631450 0.7221892599 3.4337822607 H -10.7128503769 -0.0761677916 3.7018682297 H -10.9431743855 1.6201346624 3.9030621132 H -12.2966576916 0.5835247799 3.6940280131 23 # ORCA AIMD Position Step 434, t=434.00 fs, E_Pot=-756.23735723 Hartree Al -1.5124380006 0.5165653447 -0.7861205469 O -2.1615116595 2.3342288617 -0.3174185993 H -1.7375894351 3.1632767325 0.0156926308 H -3.0551504769 2.2033271406 0.0686197685 O 0.4145699896 1.2779178947 -1.0692344963 H 0.6664376761 1.7187267827 -1.9190059859 H 1.1174343033 1.5404244128 -0.4177754771 O -3.1155610757 -0.0793666528 -0.4420058282 H -3.7569258262 -0.4937039250 -1.0445884278 H -11.2983500609 0.8855069248 2.4006113363 O -0.7755443979 -1.1122634986 -1.5675759513 H 0.1858508200 -1.3133825891 -1.6469097412 H -1.2434993044 -1.9677811475 -1.4316677316 O -1.7262454741 1.2979676607 -2.6298532694 H -1.7460101003 0.8852946433 -3.5199599556 H -2.2148767839 2.1421690745 -2.7096574700 O -0.8888946579 0.1426386135 1.0334503336 H -0.1072161860 -0.1722872453 1.5466412942 H -1.6603917573 -0.2991901634 1.4499190288 N -11.3091939328 0.7221766217 3.4480707851 H -10.7329859552 -0.0933828894 3.7015597409 H -10.9889928606 1.6295020533 3.9189751181 H -12.3348645825 0.5963889022 3.7086414464 23 # ORCA AIMD Position Step 435, t=435.00 fs, E_Pot=-756.23547953 Hartree Al -1.5053659127 0.5164073272 -0.7878899138 O -2.1597080873 2.3347942318 -0.3197393131 H -1.7484787021 3.1684773483 0.0229829652 H -3.0392970094 2.1995757514 0.0702833294 O 0.4161356490 1.2777511624 -1.0708735600 H 0.6635060992 1.7158630721 -1.9225417239 H 1.1276877680 1.5310542625 -0.4245695161 O -3.1171872608 -0.0777446014 -0.4426064968 H -3.7451278380 -0.4767159644 -1.0583340625 H -11.3397209857 0.8769563369 2.3814275678 O -0.7702839969 -1.1119764953 -1.5683247929 H 0.1934754250 -1.3203095361 -1.6593851204 H -1.2402318859 -1.9641839795 -1.4411195046 O -1.7216996097 1.2975167244 -2.6285841100 H -1.7437251418 0.8782167260 -3.5207521897 H -2.2063902355 2.1469767222 -2.7108119455 O -0.8879912913 0.1439136916 1.0311678103 H -0.1017018276 -0.1713037367 1.5390302732 H -1.6584453607 -0.3076710693 1.4375610696 N -11.3315346051 0.7233356412 3.4619842473 H -10.7520842675 -0.1125478304 3.7032794829 H -11.0356480274 1.6285815457 3.9314173246 H -12.3646143800 0.6072688172 3.7229382199 23 # ORCA AIMD Position Step 436, t=436.00 fs, E_Pot=-756.23417539 Hartree Al -1.4982847211 0.5164060291 -0.7898473224 O -2.1573552488 2.3355367949 -0.3220812182 H -1.7614561727 3.1701315091 0.0300410989 H -3.0296774944 2.1964198126 0.0746580666 O 0.4177605278 1.2776861405 -1.0724081347 H 0.6592615264 1.7116946276 -1.9241580239 H 1.1340559167 1.5201439579 -0.4337682464 O -3.1182614234 -0.0759799081 -0.4430096058 H -3.7357653972 -0.4610663586 -1.0730527953 H -11.3789067380 0.8660798490 2.3781413520 O -0.7647337750 -1.1117023625 -1.5690585577 H 0.1984015314 -1.3266594561 -1.6724822989 H -1.2383845270 -1.9614333867 -1.4509907548 O -1.7170938413 1.2969832872 -2.6275419861 H -1.7412391974 0.8699764877 -3.5198215223 H -2.1983839629 2.1520654104 -2.7111416927 O -0.8870834918 0.1450514370 1.0290035300 H -0.0966432653 -0.1685077815 1.5285223137 H -1.6598497194 -0.3169982438 1.4276759977 N -11.3547514631 0.7252348264 3.4748995059 H -10.7732171796 -0.1286510427 3.7065003574 H -11.0805184022 1.6195831857 3.9410054563 H -12.3842199018 0.6151855329 3.7365376158 23 # ORCA AIMD Position Step 437, t=437.00 fs, E_Pot=-756.23454646 Hartree Al -1.4912304378 0.5165582686 -0.7919775205 O -2.1544257839 2.3364652356 -0.3244659473 H -1.7753621556 3.1689881049 0.0368484165 H -3.0279027650 2.1930527915 0.0820723609 O 0.4193545149 1.2776535570 -1.0738476360 H 0.6541444587 1.7068845971 -1.9249199764 H 1.1377526163 1.5082399039 -0.4442606241 O -3.1186377692 -0.0740177895 -0.4431680484 H -3.7300006415 -0.4474222039 -1.0897974093 H -11.4152923853 0.8535025948 2.3943324412 O -0.7588271472 -1.1114348457 -1.5697989994 H 0.1998720881 -1.3321107561 -1.6860156263 H -1.2383339219 -1.9601115885 -1.4611689126 O -1.7124586762 1.2963914848 -2.6268085305 H -1.7386472118 0.8615024302 -3.5159466682 H -2.1902174247 2.1561197597 -2.7107132269 O -0.8862696058 0.1460340222 1.0269441283 H -0.0919098130 -0.1642710646 1.5157185038 H -1.6631896786 -0.3266226340 1.4199260985 N -11.3788687118 0.7272736192 3.4864354137 H -10.7986867529 -0.1376106820 3.7109513893 H -11.1205797995 1.6071940100 3.9496149584 H -12.3950526551 0.6190857430 3.7497188496 23 # ORCA AIMD Position Step 438, t=438.00 fs, E_Pot=-756.23585877 Hartree Al -1.4842411402 0.5168633425 -0.7942609176 O -2.1511640302 2.3374831794 -0.3268342513 H -1.7885365743 3.1669217812 0.0438589717 H -3.0317362353 2.1891718953 0.0910640192 O 0.4207564816 1.2775531550 -1.0752225562 H 0.6487260383 1.7023294124 -1.9263473342 H 1.1409827350 1.4961745218 -0.4541204912 O -3.1182969539 -0.0718789440 -0.4431414489 H -3.7272318170 -0.4353677667 -1.1078577225 H -11.4484088174 0.8404419524 2.4285118974 O -0.7526263967 -1.1112029955 -1.5705497748 H 0.1985637076 -1.3366854209 -1.6999371882 H -1.2399241765 -1.9598929456 -1.4716585021 O -1.7078134021 1.2957719421 -2.6263932238 H -1.7360875931 0.8532864476 -3.5089858299 H -2.1814665350 2.1581724565 -2.7096708476 O -0.8857372974 0.1468314347 1.0249725554 H -0.0867758797 -0.1592611418 1.5016620843 H -1.6662011986 -0.3355013593 1.4135800625 N -11.4037627944 0.7288646053 3.4964385599 H -10.8293469402 -0.1373407182 3.7167607924 H -11.1529375837 1.5972889070 3.9597614201 H -12.4013001764 0.6179516968 3.7634424110 23 # ORCA AIMD Position Step 439, t=439.00 fs, E_Pot=-756.23662081 Hartree Al -1.4773553278 0.5173216096 -0.7966750257 O -2.1479554062 2.3384547272 -0.3290682111 H -1.7993427012 3.1660178051 0.0516693768 H -3.0366519548 2.1848670445 0.0990594262 O 0.4218053031 1.2772959077 -1.0765766644 H 0.6435331074 1.6987922105 -1.9296699418 H 1.1460048974 1.4847491707 -0.4614878002 O -3.1173181439 -0.0696378143 -0.4430831671 H -3.7254905367 -0.4237115859 -1.1250098558 H -11.4780995524 0.8285570398 2.4737537636 O -0.7463013937 -1.1110617163 -1.5712984138 H 0.1963472801 -1.3407204879 -1.7143639552 H -1.2425297090 -1.9597081893 -1.4825323940 O -1.7031504703 1.2951420265 -2.6262259048 H -1.7337355145 0.8452746119 -3.4999851078 H -2.1721482144 2.1580323945 -2.7082494039 O -0.8856674467 0.1474228772 1.0230612060 H -0.0804040417 -0.1542179266 1.4874730801 H -1.6667918060 -0.3426646665 1.4080112524 N -11.4291990724 0.7296761111 3.5051228420 H -10.8642416449 -0.1284212643 3.7245092470 H -11.1757798005 1.5941537425 3.9732189065 H -12.4088853078 0.6110271323 3.7791916459 23 # ORCA AIMD Position Step 440, t=440.00 fs, E_Pot=-756.23598594 Hartree Al -1.4706056102 0.5179336043 -0.7991974012 O -2.1451342442 2.3392950255 -0.3310390612 H -1.8067195033 3.1674601235 0.0605602509 H -3.0383380634 2.1803169038 0.1035976244 O 0.4224216385 1.2768438290 -1.0779464132 H 0.6388907546 1.6965871035 -1.9351740414 H 1.1540049725 1.4743996905 -0.4655698582 O -3.1157992635 -0.0673719487 -0.4431638817 H -3.7226619761 -0.4112304333 -1.1387696897 H -11.5046910078 0.8197645561 2.5175795402 O -0.7400550012 -1.1110674543 -1.5720252767 H 0.1954707730 -1.3447049900 -1.7295312545 H -1.2453514580 -1.9582961470 -1.4938638829 O -1.6984318494 1.2944941499 -2.6261823120 H -1.7317945130 0.8369900411 -3.4907796100 H -2.1627209386 2.1563376453 -2.7067635554 O -0.8861490146 0.1478099819 1.0211754767 H -0.0724229852 -0.1496879140 1.4739412586 H -1.6638046741 -0.3476864804 1.4030328427 N -11.4549358668 0.7297908721 3.5132216721 H -10.9007128846 -0.1140584310 3.7351286536 H -11.1891473248 1.5981253650 3.9897844970 H -12.4233462665 0.5981154429 3.7984790167 23 # ORCA AIMD Position Step 441, t=441.00 fs, E_Pot=-756.23544188 Hartree Al -1.4640173535 0.5186988479 -0.8018074677 O -2.1428601767 2.3400285682 -0.3326402580 H -1.8104508960 3.1708499532 0.0701620222 H -3.0344095693 2.1755636482 0.1032173577 O 0.4226518630 1.2762229581 -1.0793420055 H 0.6348803255 1.6954894867 -1.9420131494 H 1.1644439382 1.4650728774 -0.4671344085 O -3.1137864489 -0.0651223220 -0.4435001302 H -3.7175225799 -0.3972562585 -1.1475603868 H -11.5289744939 0.8158427881 2.5447956018 O -0.7340314268 -1.1112566795 -1.5727178201 H 0.1974789337 -1.3490227585 -1.7456392959 H -1.2477617384 -1.9548067866 -1.5056671554 O -1.6935986192 1.2937919366 -2.6261336556 H -1.7304764657 0.8278747716 -3.4832443309 H -2.1539198457 2.1542668715 -2.7055738550 O -0.8871335593 0.1480203084 1.0192799921 H -0.0633087127 -0.1458594412 1.4612973456 H -1.6573631974 -0.3509013960 1.3990288388 N -11.4808903162 0.7296512079 3.5218658872 H -10.9349244617 -0.0993343945 3.7497013125 H -11.1949524367 1.6056690363 4.0072626378 H -12.4471698500 0.5799091510 3.8219939774 23 # ORCA AIMD Position Step 442, t=442.00 fs, E_Pot=-756.23718415 Hartree Al -1.4576148385 0.5196143377 -0.8044851161 O -2.1410889800 2.3407805100 -0.3338115969 H -1.8110298803 3.1744401818 0.0795137512 H -3.0250532913 2.1704140795 0.0978226225 O 0.4226417548 1.2755031672 -1.0807456891 H 0.6314164297 1.6949160070 -1.9486002043 H 1.1753856064 1.4563853423 -0.4681128747 O -3.1112418475 -0.0628797659 -0.4441146736 H -3.7102355449 -0.3819165027 -1.1513377234 H -11.5517551271 0.8176077519 2.5461694890 O -0.7282547385 -1.1116360264 -1.5733822165 H 0.2023993700 -1.3537297480 -1.7626611502 H -1.2495435585 -1.9491814387 -1.5178734063 O -1.6885950340 1.2929778776 -2.6260022893 H -1.7299708693 0.8177290435 -3.4784743458 H -2.1464702120 2.1529938802 -2.7050337712 O -0.8884475866 0.1481053586 1.0173407860 H -0.0542997028 -0.1425919571 1.4492955676 H -1.6487667705 -0.3533391039 1.3968705005 N -11.5072047724 0.7298026959 3.5319384197 H -10.9630732158 -0.0893715817 3.7689829351 H -11.1962058391 1.6117842370 4.0227225774 H -12.4785184103 0.5581347513 3.8489481466 23 # ORCA AIMD Position Step 443, t=443.00 fs, E_Pot=-756.23950637 Hartree Al -1.4514294746 0.5206727687 -0.8072072959 O -2.1396049381 2.3417156781 -0.3345632901 H -1.8092691816 3.1760960478 0.0874855187 H -3.0129282660 2.1644242395 0.0886628948 O 0.4225614150 1.2747602472 -1.0821264964 H 0.6283793102 1.6942429967 -1.9533178976 H 1.1845356867 1.4479240557 -0.4706190492 O -3.1080501331 -0.0605928031 -0.4449362385 H -3.7022810645 -0.3660547023 -1.1515774682 H -11.5733526115 0.8242093320 2.5264545814 O -0.7226315343 -1.1121813420 -1.5740465950 H 0.2087419027 -1.3585178573 -1.7802411463 H -1.2509405674 -1.9421922363 -1.5303379816 O -1.6833953532 1.2919939796 -2.6257949911 H -1.7304042659 0.8069942248 -3.4763376784 H -2.1407903121 2.1531077309 -2.7054241383 O -0.8898595698 0.1481309482 1.0153256906 H -0.0468575402 -0.1396074638 1.4375423555 H -1.6399535121 -0.3563639447 1.3976077163 N -11.5340927866 0.7305955794 3.5434204709 H -10.9831702952 -0.0867224743 3.7926600590 H -11.1960671431 1.6125017560 4.0338776265 H -12.5125634459 0.5352997868 3.8772844502 23 # ORCA AIMD Position Step 444, t=444.00 fs, E_Pot=-756.23971641 Hartree Al -1.4454888296 0.5218643295 -0.8099527001 O -2.1380921848 2.3429711285 -0.3349852409 H -1.8059328693 3.1743016754 0.0933130478 H -3.0023640736 2.1569666968 0.0779275330 O 0.4225329717 1.2740435710 -1.0834554578 H 0.6257120204 1.6931178717 -1.9552364887 H 1.1903275674 1.4394433534 -0.4760283411 O -3.1040565960 -0.0581892574 -0.4458277222 H -3.6959578688 -0.3508742835 -1.1507825967 H -11.5938036542 0.8335694464 2.5002736907 O -0.7170025567 -1.1128469295 -1.5747493447 H 0.2142741064 -1.3628981199 -1.7978305378 H -1.2525143035 -1.9351170725 -1.5429231909 O -1.6780125536 1.2908073197 -2.6255949173 H -1.7318200346 0.7966723189 -3.4756022551 H -2.1367771605 2.1542555265 -2.7068981150 O -0.8911781950 0.1481532044 1.0132100062 H -0.0420360488 -0.1366825695 1.4257702130 H -1.6325874028 -0.3610866336 1.4020127167 N -11.5616399090 0.7320057055 3.5556193554 H -10.9961889314 -0.0898793961 3.8189650625 H -11.1972111963 1.6060157878 4.0397234090 H -12.5439844420 0.5141184675 3.9045766538 23 # ORCA AIMD Position Step 445, t=445.00 fs, E_Pot=-756.23844308 Hartree Al -1.4398110026 0.5231795856 -0.8127034461 O -2.1362586587 2.3445971921 -0.3352143147 H -1.8014768797 3.1688073502 0.0969475433 H -2.9975573929 2.1474917837 0.0678287455 O 0.4225869869 1.2733582581 -1.0847185160 H 0.6234740083 1.6916086388 -1.9544539870 H 1.1925548565 1.4309636695 -0.4844691868 O -3.0991302756 -0.0556081435 -0.4466643343 H -3.6933150516 -0.3373767791 -1.1512348681 H -11.6133158170 0.8434467954 2.4819820510 O -0.7112246993 -1.1135841763 -1.5755267920 H 0.2171203303 -1.3664653652 -1.8149018056 H -1.2548204799 -1.9291778710 -1.5555334289 O -1.6724872140 1.2894234386 -2.6255181004 H -1.7341711060 0.7879098107 -3.4746634300 H -2.1338849173 2.1553154718 -2.7094560187 O -0.8923359831 0.1481904430 1.0109878960 H -0.0399982194 -0.1337962886 1.4140522066 H -1.6272156840 -0.3677668537 1.4101220401 N -11.5897303051 0.7336559856 3.5678092692 H -11.0054827225 -0.0943830593 3.8451050526 H -11.2014273185 1.5930122985 4.0407053350 H -12.5690568902 0.4969269563 3.9289108469 23 # ORCA AIMD Position Step 446, t=446.00 fs, E_Pot=-756.23768519 Hartree Al -1.4344063397 0.5246110452 -0.8154438514 O -2.1339824138 2.3465215085 -0.3353726365 H -1.7959672726 3.1607442626 0.0991518319 H -3.0003131366 2.1359586643 0.0595023438 O 0.4226572884 1.2726686464 -1.0859211094 H 0.6218254818 1.6901807703 -1.9520350544 H 1.1924543041 1.4227379603 -0.4948068154 O -3.0932354066 -0.0528332240 -0.4474144170 H -3.6950491763 -0.3258501064 -1.1536844510 H -11.6323793236 0.8520653795 2.4806405641 O -0.7052436956 -1.1143643760 -1.5763979095 H 0.2165477483 -1.3690959571 -1.8311727437 H -1.2580647242 -1.9249802788 -1.5681267074 O -1.6668699636 1.2878824394 -2.6256640516 H -1.7373524375 0.7815165969 -3.4723264513 H -2.1313986659 2.1549467043 -2.7129612642 O -0.8934094085 0.1482113494 1.0086828739 H -0.0399361775 -0.1311527295 1.4028107091 H -1.6230348738 -0.3756163403 1.4210874086 N -11.6181060469 0.7350087054 3.5795036304 H -11.0150275888 -0.0954552826 3.8682030499 H -11.2094482855 1.5763593366 4.0385254964 H -12.5865137291 0.4853258721 3.9493209070 23 # ORCA AIMD Position Step 447, t=447.00 fs, E_Pot=-756.23821787 Hartree Al -1.4292799367 0.5261542323 -0.8181586396 O -2.1313811759 2.3485514295 -0.3355252831 H -1.7891742508 3.1522460714 0.1013148988 H -3.0088703868 2.1231522609 0.0525120996 O 0.4226132733 1.2719178776 -1.0870879482 H 0.6209512211 1.6895103454 -1.9495762700 H 1.1922604703 1.4151413741 -0.5050560893 O -3.0864644135 -0.0499031281 -0.4481649709 H -3.7001149440 -0.3157828315 -1.1569148167 H -11.6516596650 0.8582345719 2.4996210310 O -0.6991288349 -1.1151902202 -1.5773568069 H 0.2132286702 -1.3710140680 -1.8467218876 H -1.2619105350 -1.9222533117 -1.5806767710 O -1.6612052673 1.2862421935 -2.6260824650 H -1.7412409360 0.7776513965 -3.4682955906 H -2.1287445966 2.1521949471 -2.7171792868 O -0.8945648371 0.1481491969 1.0063451163 H -0.0404016187 -0.1290823764 1.3926596967 H -1.6184188712 -0.3831401228 1.4334379890 N -11.6464327742 0.7355634570 3.5904377186 H -11.0279693739 -0.0899584745 3.8860344244 H -11.2210259138 1.5603741763 4.0357287124 H -12.5976865382 0.4800044260 3.9659080144 23 # ORCA AIMD Position Step 448, t=448.00 fs, E_Pot=-756.23946858 Hartree Al -1.4244372126 0.5278050552 -0.8208311991 O -2.1287300448 2.3504426526 -0.3356849217 H -1.7808653641 3.1455606436 0.1049675678 H -3.0189444174 2.1105048241 0.0454145817 O 0.4223276047 1.2710587791 -1.0882540384 H 0.6209516116 1.6901831705 -1.9485253434 H 1.1942449478 1.4084915703 -0.5131951220 O -3.0789998882 -0.0468890018 -0.4490793717 H -3.7062844490 -0.3062113348 -1.1584419684 H -11.6718828524 0.8613748505 2.5369321980 O -0.6930519182 -1.1160874680 -1.5783747688 H 0.2089754454 -1.3727234047 -1.8619812683 H -1.2655883814 -1.9200479123 -1.5931305076 O -1.6555170833 1.2845575995 -2.6267633510 H -1.7457342189 0.7757405898 -3.4632763453 H -2.1257213051 2.1469232566 -2.7218284886 O -0.8959587501 0.1479311621 1.0040390840 H -0.0399592717 -0.1278496318 1.3841171316 H -1.6118489136 -0.3888035952 1.4456072829 N -11.6743268785 0.7350153184 3.6005648442 H -11.0458771602 -0.0772092952 3.8974124196 H -11.2354189999 1.5494731226 4.0349652825 H -12.6062864864 0.4806814652 3.9798226134 23 # ORCA AIMD Position Step 449, t=449.00 fs, E_Pot=-756.24012386 Hartree Al -1.4198799031 0.5295600412 -0.8234454266 O -2.1262920222 2.3520073259 -0.3358338792 H -1.7712397658 3.1418889535 0.1111019840 H -3.0260093746 2.0995759561 0.0368085867 O 0.4217577379 1.2700834484 -1.0894470674 H 0.6217440631 1.6923977053 -1.9495179113 H 1.1995238811 1.4028705083 -0.5181192246 O -3.0710372671 -0.0438584158 -0.4503106202 H -3.7113245332 -0.2962802791 -1.1559173956 H -11.6937444850 0.8616436232 2.5850021398 O -0.6872145857 -1.1170852762 -1.5794152160 H 0.2059456950 -1.3747956710 -1.8775374874 H -1.2682330221 -1.9172692446 -1.6053837112 O -1.6498034288 1.2828623429 -2.6276540412 H -1.7507560726 0.7746706851 -3.4586588329 H -2.1225569655 2.1398993898 -2.7266215871 O -0.8976468144 0.1475027090 1.0018296327 H -0.0378917876 -0.1274508284 1.3773163103 H -1.6026782829 -0.3916379423 1.4564483070 N -11.7013885691 0.7333592607 3.6101507151 H -11.0685060863 -0.0590378786 3.9023307711 H -11.2522176027 1.5465036233 4.0380799880 H -12.6176027475 0.4862552913 3.9930085314 23 # ORCA AIMD Position Step 450, t=450.00 fs, E_Pot=-756.23926898 Hartree Al -1.4156030206 0.5314152661 -0.8259882434 O -2.1241859834 2.3531932888 -0.3359409066 H -1.7611765740 3.1407241211 0.1197373641 H -3.0271560460 2.0915303827 0.0260670314 O 0.4209895562 1.2690354261 -1.0906734127 H 0.6230327588 1.6958347200 -1.9520832376 H 1.2073773689 1.3980462561 -0.5201690811 O -3.0627117022 -0.0408493947 -0.4519363557 H -3.7139927599 -0.2856072246 -1.1481987214 H -11.7178258408 0.8601112959 2.6307155170 O -0.6817532672 -1.1182011065 -1.5804523100 H 0.2055946914 -1.3775850154 -1.8938329628 H -1.2692820712 -1.9132225202 -1.6173157239 O -1.6440410301 1.2811592718 -2.6286985035 H -1.7562420978 0.7732048228 -3.4558665452 H -2.1197870669 2.1325084999 -2.7312967000 O -0.8995470180 0.1468428013 0.9997668566 H -0.0344981701 -0.1275424304 1.3719030836 H -1.5914481304 -0.3915605860 1.4655530332 N -11.7273142122 0.7308991109 3.6198744208 H -11.0938237908 -0.0394691845 3.9019757793 H -11.2719578483 1.5516441129 4.0454913194 H -12.6367023241 0.4952829435 4.0075141575 23 # ORCA AIMD Position Step 451, t=451.00 fs, E_Pot=-756.23850424 Hartree Al -1.4115925754 0.5333667964 -0.8284513788 O -2.1223463840 2.3540823691 -0.3359786982 H -1.7521017794 3.1401584641 0.1300029972 H -3.0218663477 2.0868960595 0.0135543670 O 0.4202087924 1.2679943579 -1.0919204344 H 0.6243793461 1.6997895910 -1.9549299150 H 1.2156255203 1.3935804577 -0.5208141895 O -3.0540631805 -0.0378630849 -0.4539320139 H -3.7145213863 -0.2744080168 -1.1357815217 H -11.7445785164 0.8585437728 2.6587276088 O -0.6766765428 -1.1194349512 -1.5814887223 H 0.2079392897 -1.3810169920 -1.9108649116 H -1.2687050035 -1.9079185464 -1.6288230105 O -1.6382039033 1.2794234910 -2.6298821657 H -1.7620767397 0.7704687812 -3.4556527119 H -2.1179864464 2.1262011606 -2.7356149715 O -0.9014639464 0.1459694584 0.9978724044 H -0.0308420382 -0.1275483033 1.3671895897 H -1.5797745058 -0.3893595522 1.4732960058 N -11.7520581392 0.7281417048 3.6306821528 H -11.1184753078 -0.0239064960 3.8984994173 H -11.2960095838 1.5626154993 4.0562529647 H -12.6660134584 0.5066394282 4.0244515773 23 # ORCA AIMD Position Step 452, t=452.00 fs, E_Pot=-756.24010302 Hartree Al -1.4078373100 0.5354032361 -0.8308282664 O -2.1205481751 2.3548344160 -0.3359543415 H -1.7454959173 3.1379673324 0.1407027280 H -3.0121614516 2.0854340241 0.0005760246 O 0.4196229184 1.2670455489 -1.0931674850 H 0.6253369183 1.7034833388 -1.9566155443 H 1.2217416183 1.3890259290 -0.5217906549 O -3.0450414254 -0.0348703461 -0.4561911039 H -3.7144677538 -0.2633720101 -1.1204911881 H -11.7743954375 0.8582642107 2.6604419395 O -0.6718686003 -1.1207675227 -1.5825577019 H 0.2116059044 -1.3845967616 -1.9281071619 H -1.2670444765 -1.9020979718 -1.6398366744 O -1.6322922170 1.2776230611 -2.6312591376 H -1.7680235648 0.7662985783 -3.4576529256 H -2.1174321424 2.1218504630 -2.7393431952 O -0.9031557310 0.1449344017 0.9961360487 H -0.0281470930 -0.1268809811 1.3624584763 H -1.5698713085 -0.3863583953 1.4805785096 N -11.7758744322 0.7256545987 3.6431764828 H -11.1389433996 -0.0175664156 3.8943997623 H -11.3257844761 1.5759493941 4.0686864730 H -12.7039331938 0.5198009980 4.0433233257 23 # ORCA AIMD Position Step 453, t=453.00 fs, E_Pot=-756.24245610 Hartree Al -1.4043254414 0.5375088988 -0.8331125680 O -2.1184814240 2.3556093857 -0.3359250710 H -1.7423900836 3.1326358778 0.1508974683 H -3.0019452140 2.0862819377 -0.0109839729 O 0.4193800499 1.2662498917 -1.0943960227 H 0.6255851902 1.7063807537 -1.9562108916 H 1.2239931340 1.3840963425 -0.5242552389 O -3.0355626918 -0.0318368205 -0.4585610983 H -3.7161604195 -0.2534132588 -1.1048223536 H -11.8075291659 0.8589432124 2.6415800705 O -0.6671574482 -1.1221648790 -1.5837063208 H 0.2145814133 -1.3876255041 -1.9447152774 H -1.2651828724 -1.8969051396 -1.6503255136 O -1.6263516955 1.2757470038 -2.6329407863 H -1.7737211808 0.7611943373 -3.4605477188 H -2.1179010059 2.1193851210 -2.7422257086 O -0.9044272748 0.1437985894 0.9945308397 H -0.0271584111 -0.1251668505 1.3572657379 H -1.5637051950 -0.3837911351 1.4882879948 N -11.7991405577 0.7239013749 3.6570564079 H -11.1535778862 -0.0230252079 3.8914982037 H -11.3619288152 1.5883477038 4.0811028104 H -12.7456394072 0.5345324678 4.0623098873 23 # ORCA AIMD Position Step 454, t=454.00 fs, E_Pot=-756.24308227 Hartree Al -1.4010412771 0.5396655138 -0.8353007369 O -2.1158639475 2.3565015420 -0.3359892263 H -1.7429748844 3.1240597063 0.1603615788 H -2.9955281282 2.0882825177 -0.0192989239 O 0.4195203994 1.2656253806 -1.0955962125 H 0.6250197472 1.7083881788 -1.9536874808 H 1.2221091139 1.3787411684 -0.5283191712 O -3.0255826021 -0.0287466924 -0.4609208466 H -3.7214563708 -0.2452283838 -1.0906958911 H -11.8438156842 0.8591234001 2.6170230465 O -0.6623996510 -1.1235933369 -1.5849760225 H 0.2152344151 -1.3895082528 -1.9599095050 H -1.2639322306 -1.8933440364 -1.6602653383 O -1.6204610898 1.2738197842 -2.6350541872 H -1.7787570978 0.7559581004 -3.4626995751 H -2.1187086612 2.1178855999 -2.7440099395 O -0.9052071621 0.1426000566 0.9930390852 H -0.0277668936 -0.1223830747 1.3516151894 H -1.5621553627 -0.3821585146 1.4966823299 N -11.8221568450 0.7230501795 3.6714387376 H -11.1641035024 -0.0385133248 3.8903063798 H -11.4039576636 1.5975958287 4.0923207158 H -12.7854279854 0.5504024227 4.0792655461 23 # ORCA AIMD Position Step 455, t=455.00 fs, E_Pot=-756.24220330 Hartree Al -1.3979617579 0.5418574260 -0.8373932428 O -2.1125756794 2.3574967216 -0.3362461922 H -1.7465291929 3.1135976811 0.1697257854 H -2.9954766697 2.0905686182 -0.0234171853 O 0.4199694040 1.2651447471 -1.0967703607 H 0.6237702986 1.7098926817 -1.9499417458 H 1.2173811808 1.3731271936 -0.5330053717 O -3.0151630978 -0.0256221061 -0.4632486659 H -3.7305462733 -0.2389228180 -1.0783908575 H -11.8826387809 0.8575262831 2.6007419833 O -0.6575438624 -1.1250382210 -1.5863852839 H 0.2130346491 -1.3899795495 -1.9733391940 H -1.2636507587 -1.8917848450 -1.6696077242 O -1.6146989555 1.2718944595 -2.6376945303 H -1.7828057751 0.7512393059 -3.4628799722 H -2.1189957051 2.1160964661 -2.7445065088 O -0.9055688284 0.1413345520 0.9916696182 H -0.0290502348 -0.1188494827 1.3459420367 H -1.5646483989 -0.3809536492 1.5051034050 N -11.8450825306 0.7229240294 3.6854915083 H -11.1749122288 -0.0587788541 3.8903987660 H -11.4502931503 1.6030229311 4.1019161538 H -12.8188239455 0.5665677440 4.0925983662 23 # ORCA AIMD Position Step 456, t=456.00 fs, E_Pot=-756.24133510 Hartree Al -1.3950536031 0.5440753110 -0.8393939249 O -2.1087355772 2.3584731412 -0.3367530435 H -1.7516871253 3.1035543967 0.1802372607 H -3.0011106613 2.0930199694 -0.0237377000 O 0.4205720740 1.2647505085 -1.0979330490 H 0.6221373141 1.7115965922 -1.9464246803 H 1.2121824300 1.3675636311 -0.5366148009 O -3.0044956516 -0.0225258097 -0.4656214444 H -3.7416839909 -0.2340076496 -1.0665451176 H -11.9231282257 0.8535943850 2.6013770975 O -0.6526557527 -1.1265099814 -1.5879234291 H 0.2087536825 -1.3891741043 -1.9852215694 H -1.2640747217 -1.8917937087 -1.6782337891 O -1.6091174079 1.2700337646 -2.6408918771 H -1.7857262252 0.7472237693 -3.4607436145 H -2.1180725492 2.1130338468 -2.7436486996 O -0.9056813416 0.1399668445 0.9904537515 H -0.0296756780 -0.1151016583 1.3409503202 H -1.5695363747 -0.3789836344 1.5122251136 N -11.8679850761 0.7231440674 3.6986548255 H -11.1907839546 -0.0777208449 3.8912647697 H -11.4984779222 1.6055962922 4.1102575604 H -12.8437047295 0.5817803637 4.1017093089 23 # ORCA AIMD Position Step 457, t=457.00 fs, E_Pot=-756.24168486 Hartree Al -1.3922789315 0.5463123646 -0.8413068618 O -2.1046451582 2.3592710012 -0.3375001996 H -1.7569746212 3.0961695974 0.1931395945 H -3.0088986717 2.0961710867 -0.0217774332 O 0.4211618438 1.2643816788 -1.0991029276 H 0.6204903779 1.7142452703 -1.9445817771 H 1.2090403552 1.3623886577 -0.5374141918 O -2.9938521382 -0.0195428062 -0.4681556451 H -3.7520472477 -0.2297237042 -1.0531056329 H -11.9643550557 0.8474472597 2.6220360321 O -0.6478950094 -1.1280335417 -1.5895535476 H 0.2041675558 -1.3875508317 -1.9962624976 H -1.2644482988 -1.8923443415 -1.6859526228 O -1.6037255759 1.2682902547 -2.6445983092 H -1.7876136139 0.7435324203 -3.4569571544 H -2.1156934108 2.1084273807 -2.7415365685 O -0.9057160306 0.1384585005 0.9894255865 H -0.0285746291 -0.1116789179 1.3373379177 H -1.5748964341 -0.3750134518 1.5166531399 N -11.8908833309 0.7233138261 3.7106216169 H -11.2150987926 -0.0904926316 3.8928038057 H -11.5456324162 1.6073786167 4.1182419275 H -12.8605103325 0.5945185136 4.1070836171 23 # ORCA AIMD Position Step 458, t=458.00 fs, E_Pot=-756.24312102 Hartree Al -1.3895938859 0.5485665296 -0.8431373752 O -2.1006191240 2.3598123564 -0.3384024383 H -1.7614718763 3.0923150499 0.2087674452 H -3.0146085087 2.1006362113 -0.0193690146 O 0.4216554401 1.2640099710 -1.1002888091 H 0.6190879445 1.7181344560 -1.9449110329 H 1.2091211907 1.3578007641 -0.5347476436 O -2.9834827885 -0.0167489832 -0.4709341896 H -3.7592072550 -0.2254840638 -1.0365335882 H -12.0055022053 0.8397926366 2.6604216145 O -0.6434397654 -1.1296295784 -1.5912276864 H 0.2012844252 -1.3856544698 -2.0073349507 H -1.2639991515 -1.8924334016 -1.6925674687 O -1.5984928711 1.2666898614 -2.6487071706 H -1.7887630616 0.7393998813 -3.4528932977 H -2.1121346116 2.1028278787 -2.7384445099 O -0.9057529018 0.1367985820 0.9886014288 H -0.0255291284 -0.1089410207 1.3355274352 H -1.5794468329 -0.3684579867 1.5176279984 N -11.9137578583 0.7231765759 3.7213356847 H -11.2487306704 -0.0949011930 3.8954882431 H -11.5890046149 1.6106533678 4.1268891885 H -12.8721940954 0.6031644256 4.1103016191 23 # ORCA AIMD Position Step 459, t=459.00 fs, E_Pot=-756.24393579 Hartree Al -1.3869612847 0.5508290891 -0.8448871452 O -2.0968636390 2.3601520819 -0.3393150165 H -1.7650112972 3.0911313062 0.2261881844 H -3.0150129360 2.1067021741 -0.0180337653 O 0.4220856049 1.2636469211 -1.1014769377 H 0.6180720944 1.7231251662 -1.9470003206 H 1.2119506865 1.3538447846 -0.5292470964 O -2.9735561650 -0.0141973928 -0.4739727491 H -3.7620396760 -0.2210797406 -1.0163857682 H -12.0460876534 0.8318348969 2.7088854924 O -0.6394105973 -1.1313011927 -1.5929085767 H 0.2014277234 -1.3838699769 -2.0190594455 H -1.2622154869 -1.8914396722 -1.6979398505 O -1.5933559664 1.2652250376 -2.6530876369 H -1.7895893487 0.7339972016 -3.4500969656 H -2.1081121846 2.0973988861 -2.7347896302 O -0.9057480459 0.1350097119 0.9879666350 H -0.0213901281 -0.1069802300 1.3355685370 H -1.5828321995 -0.3595254310 1.5152324069 N -11.9365384491 0.7226951385 3.7310632082 H -11.2902071503 -0.0914007054 3.9001639406 H -11.6266176800 1.6166521250 4.1367862524 H -12.8834107736 0.6062533700 4.1137667880 23 # ORCA AIMD Position Step 460, t=460.00 fs, E_Pot=-756.24260130 Hartree Al -1.3843388946 0.5530925709 -0.8465614573 O -2.0934157840 2.3604636163 -0.3400709945 H -1.7679750111 3.0904614737 0.2434123482 H -3.0090832970 2.1141162780 -0.0185551545 O 0.4225843719 1.2633391284 -1.1026360857 H 0.6174444372 1.7286258287 -1.9495695338 H 1.2155811152 1.3504390301 -0.5226920159 O -2.9641074444 -0.0119060553 -0.4772021495 H -3.7613819040 -0.2168232476 -0.9935965342 H -12.0862875203 0.8252202802 2.7544650607 O -0.6358049853 -1.1330311701 -1.5945934292 H 0.2045193071 -1.3822069600 -2.0314058488 H -1.2591168477 -1.8894619432 -1.7020523626 O -1.5882480407 1.2638555030 -2.6576389870 H -1.7904411847 0.7269243855 -3.4495362012 H -2.1044469261 2.0933656398 -2.7310662473 O -0.9055497023 0.1331526508 0.9874681955 H -0.0177163952 -0.1057059722 1.3372311242 H -1.5857626972 -0.3492380858 1.5104531257 N -11.9591929057 0.7220978226 3.7404760761 H -11.3357449636 -0.0832698931 3.9079667951 H -11.6576521634 1.6248026232 4.1477686605 H -12.8989488228 0.6028176891 4.1200959384 23 # ORCA AIMD Position Step 461, t=461.00 fs, E_Pot=-756.24082868 Hartree Al -1.3816835277 0.5553490699 -0.8481691835 O -2.0901582306 2.3609634866 -0.3405423895 H -1.7707655502 3.0880526343 0.2582779535 H -2.9982340825 2.1220784335 -0.0208765071 O 0.4233077606 1.2631426253 -1.1037335918 H 0.6171529807 1.7339060941 -1.9511085768 H 1.2177323269 1.3474825406 -0.5171279672 O -2.9550478018 -0.0098615765 -0.4804992140 H -3.7597111387 -0.2134208525 -0.9700176860 H -12.1269512770 0.8216147181 2.7823958718 O -0.6325005643 -1.1347832293 -1.5963153804 H 0.2091592386 -1.3803335892 -2.0436901147 H -1.2552321506 -1.8872691095 -1.7050165513 O -1.5831245581 1.2625263171 -2.6623260110 H -1.7914792506 0.7184974273 -3.4511728272 H -2.1017031682 2.0914262069 -2.7277735287 O -0.9049654266 0.1313130574 0.9870213087 H -0.0160607109 -0.1050114260 1.3402519567 H -1.5896414422 -0.3390487355 1.5048063804 N -11.9818506596 0.7218144046 3.7504814771 H -11.3799841783 -0.0759193751 3.9201048659 H -11.6823695908 1.6330288294 4.1590544139 H -12.9216361777 0.5927044201 4.1311918966 23 # ORCA AIMD Position Step 462, t=462.00 fs, E_Pot=-756.24154212 Hartree Al -1.3789533618 0.5575893037 -0.8497220405 O -2.0868726596 2.3618355420 -0.3406856524 H -1.7733823187 3.0825874757 0.2692905131 H -2.9859158306 2.1293649068 -0.0242282150 O 0.4243609837 1.2630971605 -1.1047477018 H 0.6171873638 1.7384228590 -1.9505236916 H 1.2168770037 1.3449427019 -0.5140104234 O -2.9462438512 -0.0080398245 -0.4837336795 H -3.7600587042 -0.2116827251 -0.9476209649 H -12.1685764526 0.8217476124 2.7848950870 O -0.6293214419 -1.1365066283 -1.5981230665 H 0.2133788025 -1.3778045267 -2.0549129055 H -1.2513501334 -1.8859728251 -1.7070219349 O -1.5779846301 1.2611963415 -2.6671733662 H -1.7926538886 0.7096969142 -3.4540500013 H -2.0999311265 2.0913758912 -2.7253665211 O -0.9038497625 0.1295763288 0.9865349957 H -0.0173060114 -0.1049254666 1.3445646431 H -1.5958253823 -0.3302641659 1.4997038232 N -12.0048644461 0.7223116302 3.7616341774 H -11.4176409752 -0.0748942031 3.9374108002 H -11.7016917223 1.6388145537 4.1696998654 H -12.9509122930 0.5767577493 4.1474539417 23 # ORCA AIMD Position Step 463, t=463.00 fs, E_Pot=-756.24359748 Hartree Al -1.3761118403 0.5598009163 -0.8512322112 O -2.0833284638 2.3631758447 -0.3405506753 H -1.7752549380 3.0741980515 0.2761286007 H -2.9764313849 2.1346215739 -0.0275197308 O 0.4257537301 1.2632097358 -1.1056724742 H 0.6176415312 1.7420435543 -1.9475600660 H 1.2128649444 1.3428903814 -0.5136881300 O -2.9376409068 -0.0064356412 -0.4868229379 H -3.7643456018 -0.2121117009 -0.9275531725 H -12.2099198644 0.8247491465 2.7676468024 O -0.6261272838 -1.1381486057 -1.6000520937 H 0.2155733190 -1.3743269526 -2.0642328326 H -1.2481245315 -1.8865205113 -1.7082515889 O -1.5728726415 1.2598606937 -2.6722256505 H -1.7937987710 0.7017869749 -3.4568261312 H -2.0986704547 2.0921740572 -2.7242328949 O -0.9021795028 0.1279983478 0.9859471274 H -0.0213185501 -0.1056770386 1.3504100466 H -1.6047833853 -0.3234810674 1.4957946964 N -12.0286908046 0.7238354882 3.7736678684 H -11.4459220289 -0.0826776253 3.9596524646 H -11.7167506797 1.6403102229 4.1790579807 H -12.9832110857 0.5567629797 4.1677195951 23 # ORCA AIMD Position Step 464, t=464.00 fs, E_Pot=-756.24412106 Hartree Al -1.3731256254 0.5619720809 -0.8527130026 O -2.0793974640 2.3649608963 -0.3402489314 H -1.7753293308 3.0644428821 0.2797560648 H -2.9729542707 2.1368570473 -0.0299818399 O 0.4273952925 1.2634516032 -1.1065197400 H 0.6187231192 1.7451045407 -1.9428897781 H 1.2070038969 1.3414849242 -0.5153003394 O -2.9293411380 -0.0050805439 -0.4897640999 H -3.7721005820 -0.2146019503 -0.9096252847 H -12.2483984879 0.8287999031 2.7446465366 O -0.6228764651 -1.1396737950 -1.6021078540 H 0.2151817480 -1.3699311493 -2.0713475091 H -1.2457023888 -1.8892285564 -1.7088077307 O -1.5678507050 1.2585506133 -2.6775087725 H -1.7947644794 0.6958100624 -3.4584347328 H -2.0971979966 2.0924202685 -2.7246842722 O -0.9000741067 0.1265882391 0.9852453925 H -0.0270394285 -0.1076548199 1.3582888984 H -1.6156757840 -0.3183639996 1.4926714677 N -12.0536629136 0.7261970998 3.7858329903 H -11.4659693365 -0.0966826452 3.9851641334 H -11.7286203280 1.6369912493 4.1870319972 H -13.0138383673 0.5351038052 4.1899756736 23 # ORCA AIMD Position Step 465, t=465.00 fs, E_Pot=-756.24285798 Hartree Al -1.3699617646 0.5640964567 -0.8541789016 O -2.0751395220 2.3670556055 -0.3398966659 H -1.7723914047 3.0557086952 0.2820614805 H -2.9757304972 2.1359177520 -0.0317199660 O 0.4291309277 1.2637697089 -1.1073168357 H 0.6207022491 1.7482864629 -1.9378253179 H 1.2015710857 1.3409203923 -0.5171214583 O -2.9215750494 -0.0040356801 -0.4926196652 H -3.7806901954 -0.2185096394 -0.8926086448 H -12.2816744296 0.8322235262 2.7289876747 O -0.6196412159 -1.1410752052 -1.6042610297 H 0.2128904191 -1.3649840458 -2.0766548829 H -1.2436072499 -1.8936345247 -1.7086867436 O -1.5629604399 1.2573159052 -2.6830100371 H -1.7955426221 0.6921849466 -3.4585525756 H -2.0948933998 2.0909884914 -2.7269439195 O -0.8977369327 0.1253141247 0.9844608371 H -0.0330310761 -0.1112655030 1.3687678653 H -1.6267188985 -0.3139188325 1.4891630566 N -12.0798748250 0.7288374655 3.7974821807 H -11.4817175463 -0.1107864153 4.0113198777 H -11.7381931042 1.6297090592 4.1940702009 H -13.0389415276 0.5142501426 4.2122754561 23 # ORCA AIMD Position Step 466, t=466.00 fs, E_Pot=-756.24179109 Hartree Al -1.3665897269 0.5661729980 -0.8556435888 O -2.0707784017 2.3692749860 -0.3395636067 H -1.7655515507 3.0501754104 0.2849911656 H -2.9819743556 2.1325456252 -0.0336654652 O 0.4308112033 1.2641109182 -1.1080936702 H 0.6238151302 1.7523135350 -1.9337544919 H 1.1988281657 1.3413480568 -0.5173322502 O -2.9145974341 -0.0033654526 -0.4954625177 H -3.7868830676 -0.2230491951 -0.8751533354 H -12.3084888085 0.8339521746 2.7287312463 O -0.6165745032 -1.1423652829 -1.6064552206 H 0.2103213799 -1.3600759641 -2.0810983445 H -1.2409620578 -1.8987610395 -1.7078165767 O -1.5582030681 1.2562031912 -2.6886730954 H -1.7963039922 0.6905830891 -3.4577177264 H -2.0915214742 2.0874979979 -2.7311455009 O -0.8953520568 0.1241267199 0.9836472709 H -0.0382492441 -0.1167416710 1.3821638797 H -1.6360472611 -0.3090750945 1.4839937735 N -12.1072182736 0.7311050135 3.8082762859 H -11.4974561090 -0.1187381370 4.0354224841 H -11.7461880065 1.6202076247 4.2009569359 H -13.0566393111 0.4963272504 4.2333469661 23 # ORCA AIMD Position Step 467, t=467.00 fs, E_Pot=-756.24263513 Hartree Al -1.3629851609 0.5682034016 -0.8571185489 O -2.0665788619 2.3714726008 -0.3392472462 H -1.7547064726 3.0487707942 0.2895569089 H -2.9874452836 2.1280121035 -0.0369856509 O 0.4323673305 1.2644491832 -1.1088642443 H 0.6281505009 1.7575918064 -1.9314981740 H 1.1998971032 1.3427908591 -0.5149344276 O -2.9085892140 -0.0031125177 -0.4983304832 H -3.7884570947 -0.2276857790 -0.8565170527 H -12.3287032799 0.8334932740 2.7467188859 O -0.6138452718 -1.1435571428 -1.6086239613 H 0.2093433235 -1.3558223115 -2.0857816098 H -1.2368904535 -1.9035917803 -1.7061261645 O -1.5535410904 1.2552386460 -2.6944073351 H -1.7973558578 0.6900730075 -3.4571055178 H -2.0873401540 2.0824656731 -2.7373297177 O -0.8930014032 0.1229808368 0.9828642235 H -0.0425876157 -0.1239938145 1.3982805831 H -1.6425068551 -0.3031671409 1.4763490813 N -12.1354296053 0.7324934005 3.8181401793 H -11.5162011992 -0.1164831866 4.0553140604 H -11.7532447100 1.6104778636 4.2085357621 H -13.0673989335 0.4828168478 4.2528518129 23 # ORCA AIMD Position Step 468, t=468.00 fs, E_Pot=-756.24488497 Hartree Al -1.3591373612 0.5701865339 -0.8586112019 O -2.0627084407 2.3736069973 -0.3388756892 H -1.7407804867 3.0506242327 0.2952213662 H -2.9885336139 2.1236097055 -0.0424029380 O 0.4338552914 1.2648033021 -1.1096145344 H 0.6335715063 1.7639771264 -1.9309572222 H 1.2041335343 1.3450940414 -0.5102920724 O -2.9035840301 -0.0032766497 -0.5012019616 H -3.7853089024 -0.2324089312 -0.8369525525 H -12.3432242348 0.8308677734 2.7807697019 O -0.6115536649 -1.1446493365 -1.6107204071 H 0.2110914862 -1.3526182749 -2.0913862623 H -1.2309325190 -1.9075535828 -1.7036197359 O -1.5489198468 1.2544164478 -2.7001154695 H -1.7989846071 0.6895271921 -3.4579895595 H -2.0829880774 2.0771087176 -2.7454409048 O -0.8906345668 0.1218509315 0.9821629171 H -0.0469329857 -0.1325668004 1.4162882534 H -1.6461246256 -0.2962040781 1.4662118916 N -12.1640919921 0.7327825054 3.8272389711 H -11.5390702131 -0.1030217153 4.0696712097 H -11.7602341937 1.6018685304 4.2173148875 H -13.0739393754 0.4744095754 4.2714125712 23 # ORCA AIMD Position Step 469, t=469.00 fs, E_Pot=-756.24610443 Hartree Al -1.3550536871 0.5721159339 -0.8601247090 O -2.0591736959 2.3757363349 -0.3383509722 H -1.7254371580 3.0535822496 0.3002990133 H -2.9835415994 2.1202654233 -0.0498829395 O 0.4354325682 1.2652321959 -1.1103140881 H 0.6397328809 1.7708147272 -1.9311719131 H 1.2094644243 1.3479559910 -0.5048883630 O -2.8994553005 -0.0038098008 -0.5040158098 H -3.7794580265 -0.2377525724 -0.8174331857 H -12.3540040701 0.8266268280 2.8233873674 O -0.6096806285 -1.1456212208 -1.6127394205 H 0.2153824541 -1.3504857455 -2.0978356122 H -1.2232209414 -1.9107499766 -1.7003810590 O -1.5442905967 1.2536990288 -2.7057348593 H -1.8013085789 0.6880862892 -3.4611302428 H -2.0792198278 2.0728689153 -2.7553346587 O -0.8880975571 0.1207363319 0.9815734120 H -0.0526547876 -0.1417902097 1.4349885531 H -1.6481492214 -0.2888036942 1.4542971558 N -12.1926906651 0.7320685848 3.8360112245 H -11.5651412342 -0.0805038574 4.0781751185 H -11.7683379668 1.5948147857 4.2273294948 H -13.0807120282 0.4709352431 4.2904962890 23 # ORCA AIMD Position Step 470, t=470.00 fs, E_Pot=-756.24488929 Hartree Al -1.3507462846 0.5739849397 -0.8616646762 O -2.0558203423 2.3779621843 -0.3376114486 H -1.7105067551 3.0553302413 0.3029251911 H -2.9731849439 2.1183662022 -0.0585899683 O 0.4372851329 1.2658124556 -1.1109366023 H 0.6461796557 1.7772205721 -1.9308445559 H 1.2134852670 1.3510250796 -0.5004776627 O -2.8959648137 -0.0046322559 -0.5066906013 H -3.7743291676 -0.2446274860 -0.7993047896 H -12.3638807476 0.8218691791 2.8621725684 O -0.6080933097 -1.1464355565 -1.6147201874 H 0.2207921642 -1.3491139718 -2.1043107480 H -1.2144200312 -1.9139050463 -1.6965585905 O -1.5396400844 1.2530339563 -2.7112694042 H -1.8041234455 0.6855378252 -3.4663469480 H -2.0764835940 2.0707330665 -2.7667935310 O -0.8852106027 0.1196580022 0.9810987298 H -0.0608182754 -0.1510161383 1.4532079303 H -1.6505777758 -0.2819233142 1.4417279458 N -12.2207572623 0.7307051059 3.8451933869 H -11.5916066353 -0.0538517124 4.0815869534 H -11.7790171090 1.5889709869 4.2381714943 H -13.0925350957 0.4716538414 4.3118281993 23 # ORCA AIMD Position Step 471, t=471.00 fs, E_Pot=-756.24352277 Hartree Al -1.3462372861 0.5757818490 -0.8632377918 O -2.0523788979 2.3803742335 -0.3366801737 H -1.6973997775 3.0544191961 0.3020136031 H -2.9603829597 2.1176844106 -0.0670682090 O 0.4395530304 1.2666091740 -1.1114744612 H 0.6524986996 1.7824665105 -1.9289732535 H 1.2145256479 1.3540033284 -0.4982292644 O -2.8928740143 -0.0056607515 -0.5091706533 H -3.7728682701 -0.2538452663 -0.7835685831 H -12.3758654257 0.8179635093 2.8834832099 O -0.6066094158 -1.1470480619 -1.6167237450 H 0.2254377384 -1.3480569282 -2.1097050639 H -1.2054409659 -1.9180251694 -1.6922954861 O -1.5350020702 1.2523831623 -2.7167889979 H -1.8069289219 0.6823070297 -3.4725937314 H -2.0746528005 2.0707948093 -2.7795434571 O -0.8818501221 0.1186433141 0.9807251546 H -0.0716479989 -0.1598317961 1.4701839163 H -1.6553330163 -0.2763925450 1.4294592878 N -12.2480607857 0.7291778077 3.8556194780 H -11.6142870370 -0.0298479399 4.0816369254 H -11.7936618053 1.5838242762 4.2492483433 H -13.1127406700 0.4757427836 4.3364797035 23 # ORCA AIMD Position Step 472, t=472.00 fs, E_Pot=-756.24473417 Hartree Al -1.3415517371 0.5774946428 -0.8648525296 O -2.0485589734 2.3829967958 -0.3356724034 H -1.6867627273 3.0507978078 0.2977456818 H -2.9491504300 2.1176183263 -0.0736518598 O 0.4422804798 1.2676528376 -1.1119419407 H 0.6584271078 1.7862509134 -1.9252889182 H 1.2122669389 1.3567152163 -0.4982269026 O -2.8900761878 -0.0068475919 -0.5114467545 H -3.7758313275 -0.2656252173 -0.7704437031 H -12.3918331721 0.8157469292 2.8811106598 O -0.6050862427 -1.1474264978 -1.6188004733 H 0.2278899539 -1.3469549592 -2.1131539290 H -1.1970013833 -1.9238372388 -1.6876698421 O -1.5304539503 1.2517458583 -2.7223913501 H -1.8090840016 0.6791209455 -3.4784449687 H -2.0730188414 2.0722346020 -2.7932366360 O -0.8780228779 0.1177056118 0.9804417249 H -0.0843437856 -0.1681582097 1.4857511589 H -1.6633093153 -0.2724695995 1.4177701649 N -12.2746905372 0.7279301924 3.8676698139 H -11.6292364571 -0.0149435389 4.0803863048 H -11.8131763389 1.5793071842 4.2600665759 H -13.1416331246 0.4827209767 4.3639777173 23 # ORCA AIMD Position Step 473, t=473.00 fs, E_Pot=-756.24683008 Hartree Al -1.3367244996 0.5791085544 -0.8665152978 O -2.0441694967 2.3857562087 -0.3347675778 H -1.6783764576 3.0458626193 0.2916318519 H -2.9428797765 2.1176049463 -0.0770047023 O 0.4454042656 1.2689296367 -1.1123701064 H 0.6639070701 1.7888044193 -1.9204041665 H 1.2078175894 1.3591289091 -0.4994044160 O -2.8876371009 -0.0081927218 -0.5135520121 H -3.7812480643 -0.2793682891 -0.7593925504 H -12.4119480329 0.8149894093 2.8617045813 O -0.6034805289 -1.1475684535 -1.6209661935 H 0.2277766377 -1.3456733930 -2.1143965493 H -1.1893273329 -1.9313564287 -1.6826712634 O -1.5260928560 1.2511588562 -2.7281538969 H -1.8100087032 0.6765799798 -3.4826875490 H -2.0705769401 2.0737632003 -2.8074540671 O -0.8738825036 0.1168340943 0.9802526666 H -0.0973329859 -0.1762086568 1.5002682344 H -1.6739093415 -0.2696913509 1.4061227947 N -12.3008868727 0.7271719911 3.8809284511 H -11.6352921174 -0.0121805875 4.0792332583 H -11.8377651927 1.5759335115 4.2703493672 H -13.1764265329 0.4924355430 4.3922223281 23 # ORCA AIMD Position Step 474, t=474.00 fs, E_Pot=-756.24699323 Hartree Al -1.3317986060 0.5806086446 -0.8682283659 O -2.0392194235 2.3884816261 -0.3341479777 H -1.6713199375 3.0419727982 0.2860621751 H -2.9424714653 2.1176132431 -0.0766676174 O 0.4487848542 1.2703892745 -1.1127988417 H 0.6690825973 1.7907908168 -1.9155786233 H 1.2032482359 1.3613391507 -0.4999166105 O -2.8857141297 -0.0097240978 -0.5155403124 H -3.7855907903 -0.2939646961 -0.7495225918 H -12.4354808979 0.8148614882 2.8391576413 O -0.6018610980 -1.1475053898 -1.6231975145 H 0.2259588064 -1.3443326994 -2.1138947964 H -1.1820919496 -1.9398164909 -1.6771971408 O -1.5219914548 1.2506775292 -2.7341064045 H -1.8093886214 0.6747872078 -3.4848115747 H -2.0664626937 2.0742829331 -2.8217799383 O -0.8696629778 0.1159976293 0.9801757722 H -0.1089126542 -0.1843445586 1.5143658545 H -1.6854152130 -0.2671088006 1.3934481068 N -12.3267941293 0.7267587969 3.8945700605 H -11.6356025130 -0.0195216093 4.0784086458 H -11.8669116803 1.5746804928 4.2800772562 H -13.2127911830 0.5047114513 4.4183869844 23 # ORCA AIMD Position Step 475, t=475.00 fs, E_Pot=-756.24552598 Hartree Al -1.3268132760 0.5819855479 -0.8699921047 O -2.0339077102 2.3909590651 -0.3339324862 H -1.6645137750 3.0414357703 0.2833418851 H -2.9458302521 2.1183345095 -0.0731607762 O 0.4522744720 1.2719704395 -1.1132605764 H 0.6742131110 1.7930093811 -1.9122032188 H 1.2006699276 1.3634919781 -0.4979163563 O -2.8844294501 -0.0114663202 -0.5174518712 H -3.7858223706 -0.3083875707 -0.7401744560 H -12.4617401657 0.8146476657 2.8260574912 O -0.6003696999 -1.1472878302 -1.6254430888 H 0.2241761826 -1.3432326774 -2.1126258581 H -1.1746587809 -1.9479895664 -1.6711173971 O -1.5181686879 1.2503504613 -2.7402263220 H -1.8072361796 0.6732406058 -3.4851647620 H -2.0602778697 2.0733792025 -2.8358730926 O -0.8655785000 0.1151562739 0.9802359762 H -0.1179514146 -0.1928355595 1.5284989828 H -1.6958326562 -0.2637574305 1.3787144710 N -12.3523877007 0.7263114497 3.9078913676 H -11.6362596956 -0.0314876214 4.0775173966 H -11.8996519902 1.5765389795 4.2893643968 H -13.2466601572 0.5190639167 4.4399481424 23 # ORCA AIMD Position Step 476, t=476.00 fs, E_Pot=-756.24471182 Hartree Al -1.3218024553 0.5832353132 -0.8718059235 O -2.0285006343 2.3930306340 -0.3341269537 H -1.6574272593 3.0452864119 0.2845323108 H -2.9491447376 2.1208482543 -0.0676028274 O 0.4557930506 1.2736309978 -1.1137613168 H 0.6795402739 1.7960201575 -1.9111858962 H 1.2011712735 1.3656820283 -0.4924655643 O -2.8837791923 -0.0134103136 -0.5192959071 H -3.7808524854 -0.3221912112 -0.7312129180 H -12.4903644093 0.8140064238 2.8299676645 O -0.5991505241 -1.1469614586 -1.6276478421 H 0.2242824601 -1.3426871875 -2.1116318060 H -1.1664597490 -1.9547253057 -1.6643276650 O -1.5145865829 1.2501989102 -2.7464460023 H -1.8038395315 0.6709889055 -3.4847489536 H -2.0522137809 2.0714891381 -2.8495293034 O -0.8617403598 0.1142733690 0.9804612254 H -0.1243695784 -0.2016541889 1.5425692761 H -1.7037479792 -0.2590647381 1.3613901294 N -12.3775465745 0.7254644249 3.9204828778 H -11.6433911304 -0.0422738218 4.0763435026 H -11.9349081832 1.5820253160 4.2982705044 H -13.2754343169 0.5345910824 4.4553702428 23 # ORCA AIMD Position Step 477, t=477.00 fs, E_Pot=-756.24586126 Hartree Al -1.3168079987 0.5843519701 -0.8736661617 O -2.0231921710 2.3946723387 -0.3346181861 H -1.6504689673 3.0526466134 0.2888402476 H -2.9488518520 2.1260491667 -0.0611654934 O 0.4593685801 1.2753683506 -1.1142734623 H 0.6851715582 1.7998572018 -1.9125129769 H 1.2042278180 1.3678842577 -0.4840822330 O -2.8836029977 -0.0154950998 -0.5210521917 H -3.7718464350 -0.3356728869 -0.7230166133 H -12.5212840795 0.8129466119 2.8531113478 O -0.5982742265 -1.1465491975 -1.6297819839 H 0.2273527816 -1.3428329534 -2.1114971998 H -1.1573322156 -1.9594325893 -1.6567806437 O -1.5111686948 1.2502052759 -2.7526730067 H -1.7996176799 0.6669937520 -3.4847690689 H -2.0429779536 2.0697490467 -2.8627039527 O -0.8581306362 0.1133285027 0.9808746084 H -0.1290663845 -0.2104471769 1.5558704216 H -1.7088627427 -0.2530638253 1.3416522388 N -12.4021133407 0.7240411149 3.9321969321 H -11.6610903472 -0.0478491082 4.0752032383 H -11.9717227175 1.5908513185 4.3066606492 H -13.2984874830 0.5499942314 4.4644129142 23 # ORCA AIMD Position Step 478, t=478.00 fs, E_Pot=-756.24808334 Hartree Al -1.3118783564 0.5853276834 -0.8755669993 O -2.0180393563 2.3959883854 -0.3352222575 H -1.6447312066 3.0611703472 0.2940301243 H -2.9430306470 2.1342861236 -0.0546931747 O 0.4631142024 1.2772173984 -1.1147505671 H 0.6910455126 1.8040077010 -1.9152477697 H 1.2080387376 1.3699781800 -0.4745013429 O -2.8836206318 -0.0176151220 -0.5226786694 H -3.7617380123 -0.3497672922 -0.7163145522 H -12.5546879098 0.8117897706 2.8926053914 O -0.5976950495 -1.1460452524 -1.6318595431 H 0.2331050226 -1.3435117360 -2.1120237318 H -1.1476422903 -1.9622977128 -1.6484938308 O -1.5078341401 1.2503133603 -2.7588225847 H -1.7949164684 0.6606191564 -3.4860545664 H -2.0335061196 2.0695070211 -2.8754854616 O -0.8546354998 0.1123280169 0.9814772218 H -0.1333886915 -0.2187031247 1.5673992609 H -1.7120446354 -0.2463777558 1.3203468808 N -12.4259226053 0.7221078962 3.9431242571 H -11.6906483535 -0.0467031839 4.0749052210 H -12.0093685727 1.6018194609 4.3141708917 H -13.3171083659 0.5637180645 4.4681375543 23 # ORCA AIMD Position Step 479, t=479.00 fs, E_Pot=-756.24924199 Hartree Al -1.3070609022 0.5861549773 -0.8775038584 O -2.0129702908 2.3971426896 -0.3357669986 H -1.6412688182 3.0682831869 0.2975805146 H -2.9319414248 2.1452429006 -0.0485272488 O 0.4671612860 1.2792289102 -1.1151533564 H 0.6970051914 1.8076726807 -1.9179705384 H 1.2105291657 1.3718428046 -0.4658142036 O -2.8835315779 -0.0196544262 -0.5241313015 H -3.7537624650 -0.3655839770 -0.7118436635 H -12.5911262261 0.8111926018 2.9403497420 O -0.5972688284 -1.1454195699 -1.6339331887 H 0.2400822477 -1.3443253655 -2.1123562611 H -1.1381530525 -1.9641596148 -1.6395222069 O -1.5045292106 1.2504467971 -2.7648510307 H -1.7898587073 0.6519918021 -3.4886596635 H -2.0245551697 2.0716669324 -2.8880370986 O -0.8511105328 0.1113079997 0.9822339664 H -0.1384550590 -0.2260292084 1.5763666756 H -1.7149277451 -0.2399896884 1.2986931275 N -12.4488591016 0.7199442406 3.9536233785 H -11.7303920131 -0.0400405411 4.0765877012 H -12.0472586691 1.6131919013 4.3203823261 H -13.3341285575 0.5741674668 4.4687269022 23 # ORCA AIMD Position Step 480, t=480.00 fs, E_Pot=-756.24833594 Hartree Al -1.3023985081 0.5868242694 -0.8794765191 O -2.0078217666 2.3982888331 -0.3361607031 H -1.6404628924 3.0723129848 0.2977571317 H -2.9179501185 2.1579849500 -0.0424679814 O 0.4715954622 1.2814424951 -1.1154666188 H 0.7029365619 1.8101621812 -1.9194253328 H 1.2103237161 1.3734479664 -0.4595558516 O -2.8831333992 -0.0215315924 -0.5253886873 H -3.7495815549 -0.3837309610 -0.7099565261 H -12.6316596734 0.8121409450 2.9836636138 O -0.5968185445 -1.1446314357 -1.6360706005 H 0.2464157881 -1.3448189471 -2.1114377129 H -1.1297075746 -1.9661009740 -1.6299082324 O -1.5012432724 1.2505395648 -2.7707669327 H -1.7843323636 0.6420120086 -3.4918668351 H -2.0163714952 2.0761979844 -2.9005347337 O -0.8474501167 0.1103252238 0.9830750064 H -0.1447014244 -0.2323740571 1.5825986973 H -1.7191893098 -0.2348731915 1.2778377284 N -12.4709426605 0.7179791456 3.9643244691 H -11.7758689872 -0.0316998094 4.0815375172 H -12.0848271514 1.6232106367 4.3250397051 H -13.3530401280 0.5799937713 4.4689882552 23 # ORCA AIMD Position Step 481, t=481.00 fs, E_Pot=-756.24732318 Hartree Al -1.2979197199 0.5873298829 -0.8814897914 O -2.0024073902 2.3995109878 -0.3364165283 H -1.6417270361 3.0731011752 0.2941787243 H -2.9046630988 2.1712333587 -0.0359797698 O 0.4764152630 1.2838651542 -1.1157038527 H 0.7088747249 1.8111930753 -1.9190038000 H 1.2073049009 1.3749007442 -0.4561414925 O -2.8824022005 -0.0232386272 -0.5264600051 H -3.7482419090 -0.4038052490 -0.7104597218 H -12.6774950631 0.8155735318 3.0097176619 O -0.5962153176 -1.1436516797 -1.6383228430 H 0.2507334439 -1.3446902170 -2.1085238071 H -1.1228506351 -1.9688736748 -1.6196741599 O -1.4980029488 1.2505617783 -2.7766115305 H -1.7781232412 0.6320019329 -3.4946045611 H -2.0086338993 2.0820673961 -2.9130942976 O -0.8436540805 0.1094378023 0.9839084878 H -0.1517269386 -0.2381038888 1.5866674616 H -1.7256182288 -0.2316048865 1.2584907256 N -12.4924132302 0.7167050256 3.9758795366 H -11.8207046531 -0.0274397209 4.0909376099 H -12.1213732187 1.6306853992 4.3282632248 H -13.3766385968 0.5803648265 4.4715052529 23 # ORCA AIMD Position Step 482, t=482.00 fs, E_Pot=-756.24825868 Hartree Al -1.2936469096 0.5876683791 -0.8835487493 O -1.9966081302 2.4007938520 -0.3366319260 H -1.6435578325 3.0720437607 0.2878741321 H -2.8954987456 2.1837354897 -0.0285979086 O 0.4815230892 1.2864617180 -1.1159013462 H 0.7150515342 1.8110172755 -1.9169562156 H 1.2026582700 1.3764396078 -0.4547560298 O -2.8814543683 -0.0248301788 -0.5273761351 H -3.7467637611 -0.4244876538 -0.7127545678 H -12.7286238502 0.8215318269 3.0136227700 O -0.5954295449 -1.1424811964 -1.6407023757 H 0.2527172780 -1.3439131239 -2.1034865441 H -1.1175955841 -1.9724836685 -1.6088474824 O -1.4948477246 1.2505242197 -2.7824187799 H -1.7711069180 0.6231902740 -3.4960066468 H -2.0007155306 2.0876933463 -2.9257594480 O -0.8398453013 0.1086899018 0.9846380230 H -0.1585006143 -0.2439080074 1.5897147084 H -1.7336542790 -0.2301918404 1.2408157719 N -12.5137392491 0.7165449419 3.9884552766 H -11.8588056124 -0.0327400022 4.1054369628 H -12.1560060719 1.6352897339 4.3306112981 H -13.4056917002 0.5751664812 4.4777706933 23 # ORCA AIMD Position Step 483, t=483.00 fs, E_Pot=-756.24965888 Hartree Al -1.2896012131 0.5878397261 -0.8856554277 O -1.9904618058 2.4020239530 -0.3369298563 H -1.6439035361 3.0715962056 0.2808560717 H -2.8919879985 2.1946807937 -0.0204528077 O 0.4867506458 1.2891607414 -1.1161038182 H 0.7218527851 1.8103350358 -1.9142574312 H 1.1984256918 1.3783770576 -0.4537204470 O -2.8804339903 -0.0263793660 -0.5281686474 H -3.7419301441 -0.4441881696 -0.7161873487 H -12.7825554220 0.8286575177 3.0021965239 O -0.5945384949 -1.1411524930 -1.6431744201 H 0.2532193479 -1.3427569818 -2.0968627162 H -1.1134500575 -1.9761649595 -1.5975221641 O -1.4918020974 1.2504621695 -2.7881808825 H -1.7633815527 0.6163069100 -3.4958220138 H -1.9920718650 2.0916064853 -2.9385285310 O -0.8362239017 0.1081023425 0.9851821944 H -0.1638888516 -0.2505250694 1.5929650904 H -1.7416283526 -0.2301898403 1.2246328066 N -12.5354763880 0.7176232772 4.0015137873 H -11.8875450965 -0.0492904858 4.1246373050 H -12.1876690372 1.6376778690 4.3330385339 H -13.4384932341 0.5650658720 4.4878130223 23 # ORCA AIMD Position Step 484, t=484.00 fs, E_Pot=-756.24934951 Hartree Al -1.2857965191 0.5878498312 -0.8878085083 O -1.9841656564 2.4030415127 -0.3373880043 H -1.6408529371 3.0742234447 0.2751783893 H -2.8929794211 2.2039366917 -0.0124601410 O 0.4919221925 1.2918787212 -1.1163456076 H 0.7297204113 1.8100339408 -1.9122053525 H 1.1966904698 1.3810125660 -0.4511959295 O -2.8794149088 -0.0279282866 -0.5288527258 H -3.7319051614 -0.4618907913 -0.7203677599 H -12.8351767205 0.8348947218 2.9880483145 O -0.5936901884 -1.1397105666 -1.6456749201 H 0.2539231025 -1.3417020024 -2.0896163229 H -1.1096432972 -1.9787607944 -1.5858340126 O -1.4888556673 1.2504137133 -2.7938401083 H -1.7552830596 0.6113584962 -3.4945395024 H -1.9824987540 2.0929991667 -2.9514389729 O -0.8329766111 0.1076686328 0.9854960817 H -0.1673055066 -0.2584186120 1.5971552875 H -1.7475077699 -0.2309793434 1.2096406857 N -12.5580556977 0.7196163322 4.0142522959 H -11.9091994166 -0.0731774329 4.1469892302 H -12.2154033908 1.6391587115 4.3366474905 H -13.4715989464 0.5513953534 4.5005115585 23 # ORCA AIMD Position Step 485, t=485.00 fs, E_Pot=-756.24771418 Hartree Al -1.2822412646 0.5877094621 -0.8900062855 O -1.9779733571 2.4037412168 -0.3379797013 H -1.6334300947 3.0810098031 0.2717147927 H -2.8953875609 2.2118720512 -0.0060375599 O 0.4969367877 1.2945555137 -1.1166264857 H 0.7389861201 1.8107806738 -1.9117657922 H 1.1985185577 1.3845140915 -0.4462227468 O -2.8783441842 -0.0294622433 -0.5294224475 H -3.7169172881 -0.4775436140 -0.7253156367 H -12.8826300415 0.8385202221 2.9819223299 O -0.5930275995 -1.1381865729 -1.6481394967 H 0.2565453408 -1.3412453418 -2.0826968875 H -1.1055178069 -1.9793218567 -1.5739566468 O -1.4859534984 1.2503952827 -2.7993049554 H -1.7473089800 0.6077120911 -3.4932416096 H -1.9722972240 2.0920446719 -2.9646112252 O -0.8301915780 0.1073582557 0.9855843017 H -0.1690757421 -0.2675364116 1.6021351128 H -1.7498284479 -0.2321100440 1.1957100906 N -12.5817056625 0.7219042942 4.0260925637 H -11.9288394168 -0.0970629703 4.1703337235 H -12.2386433931 1.6410192506 4.3423988799 H -13.5013232001 0.5358644794 4.5144158315 23 # ORCA AIMD Position Step 486, t=486.00 fs, E_Pot=-756.24664191 Hartree Al -1.2789392289 0.5874335912 -0.8922471932 O -1.9720713409 2.4041367921 -0.3385746011 H -1.6219537491 3.0909798894 0.2695868036 H -2.8958333045 2.2190217829 -0.0025051907 O 0.5018096485 1.2971772727 -1.1169074635 H 0.7497305164 1.8127151493 -1.9130954391 H 1.2034438106 1.3888575437 -0.4392609037 O -2.8770542328 -0.0309058834 -0.5298516355 H -3.6990661693 -0.4921122652 -0.7314579656 H -12.9223261050 0.8385428953 2.9899159095 O -0.5926179011 -1.1365835522 -1.6505354704 H 0.2619766087 -1.3416947283 -2.0765882811 H -1.1007920135 -1.9775438738 -1.5620428406 O -1.4830123885 1.2503876832 -2.8044753928 H -1.7399598825 0.6044386253 -3.4931824170 H -1.9621790499 2.0897748741 -2.9782492358 O -0.8278373836 0.1071288204 0.9854909963 H -0.1702947057 -0.2773347501 1.6069511113 H -1.7481751830 -0.2334682003 1.1829718387 N -12.6064886632 0.7238899720 4.0367998780 H -11.9512217959 -0.1139030067 4.1925698677 H -12.2574534551 1.6437517951 4.3508342144 H -13.5250228689 0.5202229491 4.5284533919 23 # ORCA AIMD Position Step 487, t=487.00 fs, E_Pot=-756.24734547 Hartree Al -1.2758918041 0.5870400863 -0.8945310586 O -1.9665141768 2.4043471655 -0.3389991569 H -1.6077542009 3.1015979743 0.2666632995 H -2.8920797376 2.2258056826 -0.0025907429 O 0.5066520216 1.2997768816 -1.1171311063 H 0.7617211087 1.8153814626 -1.9154457786 H 1.2097581275 1.3938474722 -0.4319576265 O -2.8753259628 -0.0321465292 -0.5301022448 H -3.6813787010 -0.5071741988 -0.7394634806 H -12.9531523996 0.8346832560 3.0134038299 O -0.5924152696 -1.1348765355 -1.6528771024 H 0.2697617218 -1.3430398816 -2.0710811109 H -1.0956465735 -1.9739127551 -1.5501832305 O -1.4799522563 1.2503344497 -2.8092736590 H -1.7335573785 0.6008106069 -3.4952555877 H -1.9530061170 2.0876184322 -2.9925701531 O -0.8257929882 0.1069460355 0.9852715352 H -0.1722625609 -0.2870405576 1.6103327849 H -1.7433088645 -0.2353142963 1.1718058219 N -12.6323175680 0.7252133079 4.0464284718 H -11.9791085898 -0.1191859614 4.2120357291 H -12.2726076878 1.6466153382 4.3619336718 H -13.5418075340 0.5059804925 4.5423226871 23 # ORCA AIMD Position Step 488, t=488.00 fs, E_Pot=-756.24931691 Hartree Al -1.2730999018 0.5865494332 -0.8968577443 O -1.9612232235 2.4045242500 -0.3391235334 H -1.5924944708 3.1100539582 0.2607216622 H -2.8838179665 2.2323837047 -0.0061873190 O 0.5116050628 1.3024119560 -1.1172534117 H 0.7744752150 1.8179495486 -1.9175243625 H 1.2154157954 1.3992070313 -0.4262777590 O -2.8729961259 -0.0330901286 -0.5301446380 H -3.6661817012 -0.5240175629 -0.7498790646 H -12.9755486354 0.8273097676 3.0491996264 O -0.5922806388 -1.1330230462 -1.6552151459 H 0.2783155755 -1.3449920648 -2.0654374667 H -1.0906247143 -1.9695306834 -1.5383940181 O -1.4767290666 1.2501600653 -2.8136732029 H -1.7281217045 0.5967018352 -3.4996000730 H -1.9454292812 2.0867284344 -3.0076744477 O -0.8239061482 0.1068000432 0.9849611006 H -0.1758358814 -0.2959947396 1.6112920030 H -1.7369054147 -0.2381723934 1.1627193845 N -12.6589508534 0.7258069052 4.0552762129 H -12.0128291559 -0.1116623568 4.2276687709 H -12.2854697257 1.6478474116 4.3751606044 H -13.5527353216 0.4942187320 4.5565973616 23 # ORCA AIMD Position Step 489, t=489.00 fs, E_Pot=-756.25062146 Hartree Al -1.2705607236 0.5859838555 -0.8992286326 O -1.9560193537 2.4047783352 -0.3389245893 H -1.5775098360 3.1144800261 0.2504661351 H -2.8727552940 2.2386510815 -0.0123647564 O 0.5167731288 1.3051357257 -1.1172633038 H 0.7874278961 1.8195945965 -1.9181084280 H 1.2189516241 1.4046831969 -0.4235772934 O -2.8700462995 -0.0337191078 -0.5299792018 H -3.6537486029 -0.5427655624 -0.7627545313 H -12.9916761398 0.8174124691 3.0894448473 O -0.5920492329 -1.1309821574 -1.6576090413 H 0.2857275927 -1.3471587387 -2.0588150634 H -1.0863467835 -1.9656284705 -1.5266422889 O -1.4733530904 1.2498033573 -2.8177110730 H -1.7233685251 0.5926544407 -3.5055582067 H -1.9395684906 2.0873884891 -3.0234224660 O -0.8220567262 0.1067086729 0.9845573561 H -0.1810028702 -0.3039243219 1.6095502253 H -1.7309473800 -0.2425934099 1.1561447200 N -12.6860325564 0.7258506271 4.0638821402 H -12.0503103945 -0.0934416934 4.2391214559 H -12.2976515522 1.6455224139 4.3896984281 H -13.5605890337 0.4854863214 4.5726039957 23 # ORCA AIMD Position Step 490, t=490.00 fs, E_Pot=-756.25008309 Hartree Al -1.2682644179 0.5853658593 -0.9016476742 O -1.9506784370 2.4051294617 -0.3385001637 H -1.5633937806 3.1146206886 0.2360032334 H -2.8620052379 2.2443549630 -0.0196429363 O 0.5221839351 1.3079736194 -1.1171839665 H 0.8001339943 1.8198560071 -1.9166148303 H 1.2200398050 1.4101300416 -0.4240167758 O -2.8666072809 -0.0341079992 -0.5296424258 H -3.6422157412 -0.5621829885 -0.7775373127 H -13.0052689996 0.8064661766 3.1224484574 O -0.5916067805 -1.1287364796 -1.6600988350 H 0.2906464280 -1.3492431980 -2.0506729895 H -1.0831671462 -1.9629692559 -1.5149076485 O -1.4698810515 1.2492455158 -2.8214743839 H -1.7188336343 0.5895646170 -3.5120204245 H -1.9349406687 2.0888758304 -3.0393972099 O -0.8202081975 0.1067048227 0.9840228577 H -0.1868345074 -0.3110381345 1.6056291127 H -1.7269162089 -0.2488551775 1.1522399010 N -12.7132096421 0.7256960186 4.0729826075 H -12.0872697577 -0.0697991879 4.2468745831 H -12.3105959529 1.6385032901 4.4047422802 H -13.5691299469 0.4798384851 4.5920161764 23 # ORCA AIMD Position Step 491, t=491.00 fs, E_Pot=-756.24948841 Hartree Al -1.2661949130 0.5847175802 -0.9041198244 O -1.9450150819 2.4054882876 -0.3380382821 H -1.5498687627 3.1119298901 0.2188205953 H -2.8548192067 2.2492966830 -0.0264901794 O 0.5277796244 1.3109128466 -1.1170622710 H 0.8123916550 1.8187940460 -1.9133428779 H 1.2195493084 1.4155389656 -0.4264900935 O -2.8628779718 -0.0343833776 -0.5291922078 H -3.6287755456 -0.5803049802 -0.7933179243 H -13.0203282108 0.7959628136 3.1369111837 O -0.5909361275 -1.1263056552 -1.6626876747 H 0.2928360055 -1.3511738924 -2.0409912349 H -1.0809846106 -1.9614899118 -1.5032550933 O -1.4663890017 1.2485141738 -2.8250659732 H -1.7140533221 0.5882009815 -3.5179341588 H -1.9306900701 2.0898719547 -3.0549800980 O -0.8184260486 0.1068153049 0.9833043879 H -0.1917841573 -0.3179133524 1.6006081103 H -1.7251940230 -0.2567401426 1.1507876510 N -12.7403014949 0.7257714712 4.0832592127 H -12.1179855028 -0.0481539238 4.2521585705 H -12.3252662220 1.6269695816 4.4196957742 H -13.5818009393 0.4770709473 4.6161091836 23 # ORCA AIMD Position Step 492, t=492.00 fs, E_Pot=-756.25088585 Hartree Al -1.2643316674 0.5840623878 -0.9066472840 O -1.9389819832 2.4056674464 -0.3377522989 H -1.5359839162 3.1091111103 0.2013367575 H -2.8529010227 2.2535885541 -0.0319147764 O 0.5334351425 1.3139038839 -1.1169500214 H 0.8242525147 1.8169520056 -1.9093972693 H 1.2191615549 1.4210088446 -0.4290103058 O -2.8590276519 -0.0346589678 -0.5286814146 H -3.6112860914 -0.5954502918 -0.8092639387 H -13.0387639221 0.7867491084 3.1294813491 O -0.5901214534 -1.1237428775 -1.6653379591 H 0.2932573302 -1.3531296947 -2.0302683092 H -1.0792845776 -1.9603554221 -1.4918791972 O -1.4629437089 1.2476650134 -2.8285633462 H -1.7087104872 0.5888137715 -3.5227139371 H -1.9259685161 2.0891427444 -3.0694943797 O -0.8168483626 0.1070376990 0.9823649290 H -0.1942969022 -0.3251552013 1.5955751241 H -1.7249613882 -0.2655038530 1.1512489698 N -12.7674017680 0.7263945335 4.0948701758 H -12.1374149610 -0.0353688036 4.2563904663 H -12.3418938116 1.6127044897 4.4343246966 H -13.6003829779 0.4770047390 4.6449363878 23 # ORCA AIMD Position Step 493, t=493.00 fs, E_Pot=-756.25285515 Hartree Al -1.2626540312 0.5834263536 -0.9092249359 O -1.9327031182 2.4054434967 -0.3378040536 H -1.5207092245 3.1090030770 0.1859909325 H -2.8553970499 2.2577710035 -0.0357771883 O 0.5390067108 1.3168775858 -1.1168800387 H 0.8359221366 1.8151149407 -1.9062724905 H 1.2206003325 1.4266583715 -0.4295170812 O -2.8551365417 -0.0349882205 -0.5281386729 H -3.5892140021 -0.6069356310 -0.8249545468 H -13.0595425681 0.7789390801 3.1078598259 O -0.5893067873 -1.1211145242 -1.6679854161 H 0.2936594628 -1.3554501432 -2.0193170376 H -1.0774121596 -1.9584155053 -1.4810662101 O -1.4595811422 1.2467552646 -2.8319928551 H -1.7027077347 0.5909589183 -3.5264309287 H -1.9202802628 2.0861508812 -3.0823696111 O -0.8156152764 0.1073276850 0.9812140269 H -0.1934581500 -0.3329938658 1.5910425210 H -1.7246987066 -0.2740882272 1.1529252239 N -12.7947244616 0.7275198834 4.1073038267 H -12.1443523113 -0.0339471248 4.2602954914 H -12.3599965023 1.5987468875 4.4487278378 H -13.6243466526 0.4796219566 4.6769592673 23 # ORCA AIMD Position Step 494, t=494.00 fs, E_Pot=-756.25305110 Hartree Al -1.2611404721 0.5828375765 -0.9118431080 O -1.9263889159 2.4046602062 -0.3382449200 H -1.5037422856 3.1131130473 0.1741185242 H -2.8593596779 2.2626734201 -0.0386131022 O 0.5444047096 1.3197780679 -1.1168447086 H 0.8475935081 1.8139363400 -1.9052143930 H 1.2247265847 1.4325164404 -0.4268558972 O -2.8511789747 -0.0353462477 -0.5275579913 H -3.5637906049 -0.6153690590 -0.8405743192 H -13.0804341748 0.7724469866 3.0850413694 O -0.5886252177 -1.1184738351 -1.6705704548 H 0.2957903411 -1.3584507640 -2.0089047129 H -1.0748990682 -1.9547825207 -1.4710725859 O -1.4562954601 1.2458184227 -2.8353301241 H -1.6961338103 0.5936153829 -3.5297274593 H -1.9136408947 2.0813295980 -3.0932843850 O -0.8147980895 0.1076036683 0.9799171000 H -0.1893704659 -0.3410457034 1.5866244164 H -1.7229247461 -0.2814693722 1.1551620991 N -12.8223401217 0.7286700154 4.1198106913 H -12.1428625968 -0.0405337495 4.2636146921 H -12.3787273514 1.5884156637 4.4631246172 H -13.6513521207 0.4849709201 4.7094703576 23 # ORCA AIMD Position Step 495, t=495.00 fs, E_Pot=-756.25157278 Hartree Al -1.2597656425 0.5823252394 -0.9144926164 O -1.9201996615 2.4033062349 -0.3390080427 H -1.4860195901 3.1207051560 0.1653335288 H -2.8612972746 2.2691167854 -0.0411497957 O 0.5496433555 1.3225915952 -1.1167950750 H 0.8592754902 1.8136030213 -1.9066447102 H 1.2310356530 1.4384552290 -0.4213602548 O -2.8470517435 -0.0356455707 -0.5269013430 H -3.5374630207 -0.6224196099 -0.8568756645 H -13.0998670712 0.7673476536 3.0722047704 O -0.5881287628 -1.1158459540 -1.6730688796 H 0.3005174912 -1.3622073369 -1.9994025340 H -1.0716829381 -1.9492366274 -1.4620084902 O -1.4530440461 1.2448478243 -2.8385222535 H -1.6891537487 0.5955504894 -3.5334898780 H -1.9065339748 2.0759617864 -3.1022146962 O -0.8143696924 0.1077711122 0.9785734011 H -0.1830002218 -0.3484177630 1.5812195247 H -1.7188140903 -0.2869716111 1.1575246701 N -12.8501039072 0.7292191163 4.1318442934 H -12.1400403704 -0.0486733322 4.2657546346 H -12.3974837922 1.5839746839 4.4774844137 H -13.6785241677 0.4929524903 4.7395226246 23 # ORCA AIMD Position Step 496, t=496.00 fs, E_Pot=-756.25033222 Hartree Al -1.2585014209 0.5819178404 -0.9171672405 O -1.9141673491 2.4015053559 -0.3399613593 H -1.4694404668 3.1292483653 0.1579526126 H -2.8587097425 2.2776460748 -0.0438687393 O 0.5548287290 1.3253511308 -1.1166667000 H 0.8707072047 1.8137330402 -1.9099734539 H 1.2379261328 1.4442194875 -0.4146215408 O -2.8426433031 -0.0357867514 -0.5261210343 H -3.5127648879 -0.6299963416 -0.8748004009 H -13.1174717474 0.7638667443 3.0758300237 O -0.5877567461 -1.1132291370 -1.6755028299 H 0.3073757362 -1.3664355189 -1.9906591622 H -1.0681497760 -1.9423250336 -1.4537878025 O -1.4497701091 1.2437963859 -2.8415203462 H -1.6818722299 0.5958078682 -3.5383930577 H -1.8996829475 2.0716991932 -3.1093537684 O -0.8142202164 0.1077573000 0.9772751468 H -0.1756167334 -0.3540912168 1.5735801487 H -1.7125250008 -0.2904378788 1.1598816280 N -12.8777329532 0.7287461171 4.1431825492 H -12.1426461923 -0.0525218508 4.2664839679 H -12.4164741792 1.5856086648 4.4911915642 H -13.7036047982 0.5031602522 4.7647529787 23 # ORCA AIMD Position Step 497, t=497.00 fs, E_Pot=-756.25076360 Hartree Al -1.2573176814 0.5816417668 -0.9198633775 O -1.9082029023 2.3994383099 -0.3409841189 H -1.4560070365 3.1358038763 0.1500345750 H -2.8509501889 2.2884101150 -0.0467885417 O 0.5600964085 1.3281145207 -1.1164130428 H 0.8814297194 1.8135700428 -1.9139136116 H 1.2435223759 1.4495371372 -0.4086425020 O -2.8379182130 -0.0357264497 -0.5251958127 H -3.4910768786 -0.6391525581 -0.8948659930 H -13.1339520783 0.7622811659 3.0974578212 O -0.5873616377 -1.1106072366 -1.6779265093 H 0.3148246806 -1.3705572385 -1.9821621674 H -1.0649874182 -1.9351325646 -1.4461699859 O -1.4464334182 1.2425965735 -2.8443092383 H -1.6742408314 0.5941074140 -3.5445265266 H -1.8937090544 2.0698667078 -3.1149368362 O -0.8141974777 0.1075394963 0.9760707746 H -0.1681940527 -0.3573441320 1.5628982533 H -1.7051804446 -0.2922336359 1.1624001353 N -12.9048749005 0.7271780769 4.1538797147 H -12.1551670528 -0.0487294506 4.2661384790 H -12.4367746800 1.5914742553 4.5030728768 H -13.7255898521 0.5148219312 4.7838689386 23 # ORCA AIMD Position Step 498, t=498.00 fs, E_Pot=-756.25240375 Hartree Al -1.2561841801 0.5815203172 -0.9225777195 O -1.9021470592 2.3972566934 -0.3420235793 H -1.4469520676 3.1383983484 0.1403021765 H -2.8393780326 2.3011674916 -0.0494558692 O 0.5655394947 1.3309311208 -1.1160251535 H 0.8909791724 1.8123469478 -1.9170905923 H 1.2465299920 1.4542441391 -0.4049163979 O -2.8329643451 -0.0355237247 -0.5241611282 H -3.4719604528 -0.6493397379 -0.9166550013 H -13.1509250091 0.7628840166 3.1337594786 O -0.5867790171 -1.1079685582 -1.6803966926 H 0.3210593435 -1.3739263208 -1.9733647025 H -1.0628905147 -1.9287879315 -1.4388807338 O -1.4430328763 1.2411955432 -2.8469201909 H -1.6660667885 0.5909392441 -3.5513251469 H -1.8888162337 2.0708333540 -3.1190606542 O -0.8141562536 0.1071548632 0.9749474286 H -0.1610081124 -0.3580457581 1.5491706360 H -1.6984985876 -0.2930849729 1.1654436043 N -12.9311626073 0.7247471947 4.1642121056 H -12.1791731440 -0.0368635183 4.2655409524 H -12.4598357447 1.5987069442 4.5118090477 H -13.7448784524 0.5268498730 4.7968281494 23 # ORCA AIMD Position Step 499, t=499.00 fs, E_Pot=-756.25333543 Hartree Al -1.2550695634 0.5815725953 -0.9253069502 O -1.8958320475 2.3950277341 -0.3431126743 H -1.4422357681 3.1367807194 0.1285828991 H -2.8268378362 2.3153941891 -0.0511161780 O 0.5711651993 1.3338162926 -1.1155310282 H 0.8991030778 1.8096311268 -1.9186397902 H 1.2467462560 1.4583668000 -0.4038417397 O -2.8279583648 -0.0353206403 -0.5231041967 H -3.4536976777 -0.6587205722 -0.9388887029 H -13.1708457584 0.7660119909 3.1764801485 O -0.5859007222 -1.1053233015 -1.6829443667 H 0.3248499293 -1.3760763591 -1.9639714618 H -1.0622368242 -1.9239115893 -1.4317775417 O -1.4396053805 1.2395828376 -2.8494185931 H -1.6571135439 0.5873068320 -3.5578427943 H -1.8846904036 2.0738225724 -3.1216176482 O -0.8140062198 0.1066853974 0.9738365485 H -0.1535615514 -0.3567126102 1.5332199223 H -1.6941017535 -0.2937692675 1.1694094338 N -12.9563015129 0.7218823640 4.1746603243 H -12.2131638788 -0.0193533864 4.2658576812 H -12.4867933500 1.6047127882 4.5164786137 H -13.7631222826 0.5379728727 4.8048067841 23 # ORCA AIMD Position Step 500, t=500.00 fs, E_Pot=-756.25260081 Hartree Al -1.2539424265 0.5818130050 -0.9280484322 O -1.8891527913 2.3927116349 -0.3443511924 H -1.4404576162 3.1325650366 0.1158137980 H -2.8164783729 2.3304564860 -0.0510624413 O 0.5768885302 1.3367423664 -1.1149822152 H 0.9059017059 1.8055009370 -1.9185471480 H 1.2451294799 1.4621423946 -0.4045933816 O -2.8230834166 -0.0352760007 -0.5221273410 H -3.4344408724 -0.6652089674 -0.9600309698 H -13.1967292209 0.7720615151 3.2136853436 O -0.5847186168 -1.1027089171 -1.6855626054 H 0.3260713030 -1.3768892251 -1.9540571391 H -1.0629074598 -1.9203068048 -1.4249491882 O -1.4362024855 1.2377936436 -2.8518719743 H -1.6472257350 0.5842613162 -3.5632203407 H -1.8806779819 2.0772948447 -3.1223919825 O -0.8137422431 0.1062245877 0.9726417534 H -0.1448380073 -0.3543212369 1.5163835361 H -1.6927634768 -0.2947711092 1.1745445128 N -12.9801895473 0.7191113094 4.1858420354 H -12.2526211617 -0.0012894805 4.2684300614 H -12.5179797076 1.6081042210 4.5169396423 H -13.7827573276 0.5469407667 4.8098898288 23 # ORCA AIMD Position Step 501, t=501.00 fs, E_Pot=-756.25197452 Hartree Al -1.2527720325 0.5822521037 -0.9307989754 O -1.8821344736 2.3901837826 -0.3458568327 H -1.4392448846 3.1286913783 0.1036546469 H -2.8102408510 2.3457594458 -0.0490585354 O 0.5825583217 1.3396451452 -1.1144330952 H 0.9118286184 1.8005161393 -1.9176335208 H 1.2434337568 1.4659631321 -0.4054714891 O -2.8184599860 -0.0354993440 -0.5213065909 H -3.4132361276 -0.6675073536 -0.9789773864 H -13.2311368134 0.7812914696 3.2345766023 O -0.5833226296 -1.1001787358 -1.6882103250 H 0.3257440027 -1.3766201623 -1.9440292609 H -1.0643603485 -1.9170928406 -1.4187051464 O -1.4328618597 1.2358892381 -2.8543145640 H -1.6364192210 0.5824834086 -3.5670812901 H -1.8761291785 2.0796555261 -3.1212402056 O -0.8134344839 0.1058392106 0.9712782542 H -0.1338699846 -0.3519000630 1.4999813688 H -1.6939929462 -0.2960856339 1.1808336684 N -13.0030127064 0.7169670213 4.1982277222 H -12.2908539450 0.0104686263 4.2744993313 H -12.5527447290 1.6090819108 4.5139488585 H -13.8062022594 0.5527468151 4.8144409561 23 # ORCA AIMD Position Step 502, t=502.00 fs, E_Pot=-756.25321096 Hartree Al -1.2515315536 0.5828973654 -0.9335501197 O -1.8749467917 2.3873131869 -0.3476989402 H -1.4361347896 3.1281500003 0.0937090654 H -2.8078611375 2.3607810055 -0.0455989604 O 0.5880070615 1.3424427336 -1.1139160831 H 0.9175492434 1.7955004165 -1.9171912898 H 1.2434808285 1.4702476741 -0.4046727278 O -2.8141197631 -0.0360160261 -0.5206670048 H -3.3904666186 -0.6656379922 -0.9954770097 H -13.2744572173 0.7932710658 3.2366485427 O -0.5818586771 -1.0977815141 -1.6908290887 H 0.3256166855 -1.3757831507 -1.9344716458 H -1.0659039597 -1.9131890040 -1.4134478060 O -1.4295893787 1.2339307697 -2.8567239743 H -1.6249117574 0.5820658578 -3.5697128288 H -1.8707179910 2.0799104192 -3.1182521097 O -0.8131746746 0.1055451610 0.9697076001 H -0.1204054222 -0.3500746689 1.4847972257 H -1.6962322799 -0.2972944097 1.1880132811 N -13.0252223650 0.7158407117 4.2117118074 H -12.3215572388 0.0097925323 4.2847656471 H -12.5895269821 1.6093315674 4.5090436054 H -13.8348521393 0.5548273682 4.8202795230 23 # ORCA AIMD Position Step 503, t=503.00 fs, E_Pot=-756.25493861 Hartree Al -1.2501979689 0.5837547519 -0.9362867283 O -1.8678297880 2.3840708703 -0.3498434974 H -1.4296803760 3.1323072351 0.0865711455 H -2.8070528798 2.3750249330 -0.0418036855 O 0.5931142636 1.3450640821 -1.1134211885 H 0.9236986794 1.7911965429 -1.9183727769 H 1.2463089352 1.4752817993 -0.4012332321 O -2.8100160074 -0.0367648310 -0.5201747318 H -3.3677836848 -0.6609791930 -1.0102573548 H -13.3241199116 0.8064964465 3.2274790587 O -0.5804634430 -1.0955449113 -1.6933658520 H 0.3273951663 -1.3749242267 -1.9259169718 H -1.0669919272 -1.9078339210 -1.4095094029 O -1.4263555622 1.2319566418 -2.8590211134 H -1.6130803708 0.5825497823 -3.5719830460 H -1.8646072379 2.0780146901 -3.1138154160 O -0.8130131725 0.1053094790 0.9679480941 H -0.1052623237 -0.3488312351 1.4708622349 H -1.6975144439 -0.2978497083 1.1957019511 N -13.0473252520 0.7157745419 4.2255708176 H -12.3425532403 -0.0050300649 4.2989857501 H -12.6261824592 1.6114698828 4.5042000268 H -13.8683065137 0.5531960755 4.8280338247 23 # ORCA AIMD Position Step 504, t=504.00 fs, E_Pot=-756.25493679 Hartree Al -1.2487524613 0.5848263740 -0.9389911766 O -1.8609674211 2.3805927665 -0.3521530487 H -1.4200442930 3.1399709975 0.0813589330 H -2.8048553221 2.3879768929 -0.0389537546 O 0.5978600910 1.3474795372 -1.1128962066 H 0.9306375155 1.7879340642 -1.9215840171 H 1.2516569052 1.4811092693 -0.3956226044 O -2.8060565746 -0.0376331448 -0.5197574582 H -3.3474595953 -0.6556796330 -1.0247074284 H -13.3758927316 0.8188279123 3.2186365400 O -0.5791945207 -1.0934662673 -1.6957985161 H 0.3318849605 -1.3743602015 -1.9186162688 H -1.0674554299 -1.9009680729 -1.4069982833 O -1.4231014782 1.2299650712 -2.8610959533 H -1.6013423057 0.5832124492 -3.5750081958 H -1.8584131458 2.0748464307 -3.1085754003 O -0.8129205343 0.1050754868 0.9660538884 H -0.0901541188 -0.3476111038 1.4576094829 H -1.6962425785 -0.2973918475 1.2035826394 N -13.0696551542 0.7163943997 4.2389543801 H -12.3573575422 -0.0296358164 4.3160239612 H -12.6606722850 1.6178854098 4.5012795041 H -13.9043482469 0.5484388674 4.8370747421 23 # ORCA AIMD Position Step 505, t=505.00 fs, E_Pot=-756.25328085 Hartree Al -1.2471790064 0.5861115338 -0.9416486446 O -1.8544146182 2.3771337691 -0.3544464548 H -1.4086147191 3.1480323939 0.0761613151 H -2.7990494775 2.3991409308 -0.0380184009 O 0.6023259638 1.3497112099 -1.1122759827 H 0.9383248652 1.7854861086 -1.9262171527 H 1.2581715771 1.4875516539 -0.3895267014 O -2.8021611889 -0.0385233407 -0.5193504157 H -3.3313843461 -0.6515978634 -1.0401336442 H -13.4257468473 0.8282779662 3.2193662598 O -0.5779981637 -1.0915156572 -1.6981461133 H 0.3385593630 -1.3740399550 -1.9124529874 H -1.0675499281 -1.8932802344 -1.4057520159 O -1.4197561731 1.2279124252 -2.8628489981 H -1.5900190922 0.5834798231 -3.5796924258 H -1.8529819708 2.0717915234 -3.1032815327 O -0.8127955284 0.1048005110 0.9640753711 H -0.0769956325 -0.3457074922 1.4443402250 H -1.6917418901 -0.2959576807 1.2115535690 N -13.0923575218 0.7171616946 4.2513151941 H -12.3724132427 -0.0562591325 4.3343664798 H -12.6918513713 1.6292915702 4.5014958481 H -13.9397543802 0.5415456179 4.8460907538 23 # ORCA AIMD Position Step 506, t=506.00 fs, E_Pot=-756.25181797 Hartree Al -1.2454641453 0.5876062295 -0.9442497182 O -1.8481046360 2.3739573259 -0.3565782887 H -1.3970213053 3.1531389336 0.0690258201 H -2.7890243373 2.4081061501 -0.0393692685 O 0.6066415640 1.3518155717 -1.1115189285 H 0.9463865148 1.7832199431 -1.9309257456 H 1.2641679477 1.4943314661 -0.3849820891 O -2.7983167159 -0.0394155624 -0.5189481779 H -3.3202185384 -0.6492953541 -1.0569074760 H -13.4707951934 0.8334384232 3.2344203405 O -0.5767361652 -1.0896482790 -1.7004561683 H 0.3458492262 -1.3736254969 -1.9070584868 H -1.0678048679 -1.8859275946 -1.4054193489 O -1.4162635968 1.2257346629 -2.8642281897 H -1.5792521065 0.5832794535 -3.5863303561 H -1.8490384287 2.0700510982 -3.0985793672 O -0.8125030375 0.1044854059 0.9620262435 H -0.0671412223 -0.3426871321 1.4306925117 H -1.6844188015 -0.2940143042 1.2197800407 N -13.1154791395 0.7176940701 4.2624866430 H -12.3933963052 -0.0775983892 4.3525895001 H -12.7198192898 1.6439735886 4.5052259232 H -13.9714424759 0.5336463916 4.8538954291 23 # ORCA AIMD Position Step 507, t=507.00 fs, E_Pot=-756.25185233 Hartree Al -1.2436008074 0.5893003224 -0.9467880808 O -1.8418937742 2.3712422162 -0.3584906663 H -1.3863099790 3.1531400220 0.0587541266 H -2.7759948406 2.4146074630 -0.0427075503 O 0.6109174248 1.3538522143 -1.1106258208 H 0.9543207859 1.7804192131 -1.9342388864 H 1.2684020227 1.5012092356 -0.3834688726 O -2.7945902705 -0.0403835743 -0.5186275902 H -3.3132154116 -0.6477513255 -1.0740846818 H -13.5095305068 0.8335827425 3.2640769588 O -0.5752536838 -1.0878225020 -1.7027785475 H 0.3519304404 -1.3727247010 -1.9020297814 H -1.0687458423 -1.8800497855 -1.4056303606 O -1.4126056010 1.2233847919 -2.8652446777 H -1.5690106965 0.5831117756 -3.5945006918 H -1.8468703947 2.0700134147 -3.0948415008 O -0.8119186636 0.1041839741 0.9598722523 H -0.0608847288 -0.3386443645 1.4169005155 H -1.6755680119 -0.2923359409 1.2286312617 N -13.1390072391 0.7178834828 4.2725935927 H -12.4234145665 -0.0889195228 4.3695585958 H -12.7455922455 1.6583982790 4.5122220045 H -13.9974027825 0.5257645124 4.8600503166 23 # ORCA AIMD Position Step 508, t=508.00 fs, E_Pot=-756.25293330 Hartree Al -1.2415849194 0.5911770223 -0.9492593308 O -1.8356172261 2.3690337993 -0.3602262221 H -1.3765417259 3.1478204623 0.0452637384 H -2.7626227311 2.4185733869 -0.0471839407 O 0.6151956902 1.3558556436 -1.1096370529 H 0.9617321479 1.7766122134 -1.9352116928 H 1.2705618731 1.5080816131 -0.3853147979 O -2.7910985306 -0.0415497366 -0.5185140830 H -3.3088699970 -0.6450940730 -1.0899008422 H -13.5419660925 0.8287010788 3.3043410977 O -0.5734514603 -1.0860191089 -1.7051384977 H 0.3555215632 -1.3711239093 -1.8971188526 H -1.0705806974 -1.8762485954 -1.4062001805 O -1.4088108569 1.2208645324 -2.8659622111 H -1.5591602636 0.5838370971 -3.6032542135 H -1.8461836464 2.0709867028 -3.0921013429 O -0.8109715261 0.1039879800 0.9575414760 H -0.0573697152 -0.3342155062 1.4037814368 H -1.6668222590 -0.2917380449 1.2385248485 N -13.1628686539 0.7178431419 4.2819775606 H -12.4626969671 -0.0886039444 4.3844917665 H -12.7704574302 1.6686205863 4.5219586904 H -14.0171482997 0.5186620922 4.8651249319 23 # ORCA AIMD Position Step 509, t=509.00 fs, E_Pot=-756.25340931 Hartree Al -1.2394227757 0.5932129884 -0.9516565260 O -1.8291555680 2.3672353173 -0.3619068572 H -1.3667386887 3.1390076367 0.0295650890 H -2.7519480726 2.4201212723 -0.0517444629 O 0.6194344354 1.3578213369 -1.1086158199 H 0.9685071942 1.7717535078 -1.9338326199 H 1.2713697250 1.5150325314 -0.3895600023 O -2.7879439107 -0.0430212859 -0.5187295500 H -3.3057524996 -0.6395851291 -1.1026383472 H -13.5698884028 0.8195384849 3.3470560316 O -0.5713301296 -1.0842489158 -1.7075264687 H 0.3564527540 -1.3689396197 -1.8923227369 H -1.0730507124 -1.8743091450 -1.4072234525 O -1.4049380162 1.2182289916 -2.8664659926 H -1.5495445953 0.5862398411 -3.6115778544 H -1.8462652906 2.0715505297 -3.0901287142 O -0.8096703334 0.1039927944 0.9549544041 H -0.0548931013 -0.3303723558 1.3924731788 H -1.6594236250 -0.2927311718 1.2496796236 N -13.1869500522 0.7178185209 4.2911643492 H -12.5086275361 -0.0783254579 4.3970477292 H -12.7953875102 1.6717510181 4.5339217418 H -14.0318599939 0.5127470900 4.8707144831 23 # ORCA AIMD Position Step 510, t=510.00 fs, E_Pot=-756.25252190 Hartree Al -1.2371251482 0.5953803066 -0.9539728488 O -1.8224975819 2.3656475028 -0.3636853456 H -1.3552197884 3.1299832614 0.0134062008 H -2.7459460723 2.4194952634 -0.0555937975 O 0.6235300880 1.3597106128 -1.1076227923 H 0.9748491754 1.7662256630 -1.9310406418 H 1.2722619132 1.5222886991 -0.3943338715 O -2.7851675949 -0.0448385992 -0.5193424242 H -3.3032318644 -0.6304685081 -1.1114368814 H -13.5966361299 0.8074295429 3.3813213737 O -0.5689867496 -1.0825424382 -1.7099031088 H 0.3557005124 -1.3666098508 -1.8878713493 H -1.0755081309 -1.8733289133 -1.4090366902 O -1.4010471002 1.2155632460 -2.8668266713 H -1.5400494523 0.5906613487 -3.6187993781 H -1.8463143683 2.0702448111 -3.0885972233 O -0.8080905731 0.1042552237 0.9520634762 H -0.0516713505 -0.3279992049 1.3839776427 H -1.6536481021 -0.2952752172 1.2619023029 N -13.2111747539 0.7181271094 4.3007823224 H -12.5559992409 -0.0629672563 4.4074166612 H -12.8207163429 1.6668627048 4.5477695443 H -14.0440614378 0.5080835767 4.8791066016 23 # ORCA AIMD Position Step 511, t=511.00 fs, E_Pot=-756.25187345 Hartree Al -1.2347077756 0.5976490174 -0.9561991241 O -1.8157541163 2.3640575353 -0.3656805270 H -1.3404097320 3.1241151396 -0.0014548006 H -2.7444505687 2.4170026110 -0.0585368907 O 0.6273668463 1.3614696578 -1.1066897881 H 0.9811803661 1.7606629709 -1.9283772490 H 1.2747366682 1.5301010153 -0.3976250924 O -2.7827312590 -0.0469605463 -0.5203481758 H -3.3017188815 -0.6182139642 -1.1166360151 H -13.6256038675 0.7937800956 3.3977383689 O -0.5665688607 -1.0809283850 -1.7122192392 H 0.3549777110 -1.3647594726 -1.8841194964 H -1.0772243969 -1.8721977106 -1.4120361628 O -1.3971748550 1.2129492579 -2.8670770743 H -1.5306202061 0.5968251252 -3.6248234440 H -1.8457910128 2.0662501173 -3.0872392140 O -0.8063228135 0.1047631159 0.9488844113 H -0.0467207553 -0.3274334221 1.3786893916 H -1.6487310899 -0.2987651990 1.2745457447 N -13.2356212887 0.7191027730 4.3113080479 H -12.5979246695 -0.0497244760 4.4162918806 H -12.8460398234 1.6552632888 4.5633826545 H -14.0568241858 0.5045126119 4.8926238757 23 # ORCA AIMD Position Step 512, t=512.00 fs, E_Pot=-756.25306403 Hartree Al -1.2321867623 0.5999894529 -0.9583231980 O -1.8090963173 2.3623486974 -0.3679252118 H -1.3219000048 3.1231378342 -0.0140670753 H -2.7451965708 2.4130043910 -0.0609590435 O 0.6308757018 1.3630571933 -1.1058030011 H 0.9879095243 1.7556527383 -1.9273338322 H 1.2795660585 1.5385585815 -0.3982126566 O -2.7805332792 -0.0492764866 -0.5216704288 H -3.3025723427 -0.6043523351 -1.1197082943 H -13.6577160388 0.7794982567 3.3943178663 O -0.5642092942 -1.0794185250 -1.7144352110 H 0.3559684882 -1.3639657237 -1.8813970243 H -1.0777029703 -1.8701051106 -1.4164883928 O -1.3933275788 1.2104413723 -2.8672083940 H -1.5212507274 0.6038996363 -3.6300933572 H -1.8446148150 2.0597391644 -3.0859292381 O -0.8044166609 0.1054340679 0.9455036335 H -0.0403434311 -0.3282372838 1.3761837194 H -1.6433166493 -0.3022622554 1.2866612980 N -13.2605843510 0.7209361753 4.3227207305 H -12.6282296387 -0.0453543713 4.4245068703 H -12.8702483264 1.6403185959 4.5808427990 H -14.0726061921 0.5018665841 4.9127160268 23 # ORCA AIMD Position Step 513, t=513.00 fs, E_Pot=-756.25490327 Hartree Al -1.2295849213 0.6023672465 -0.9603289695 O -1.8026472743 2.3605650638 -0.3703612719 H -1.3010625205 3.1261892648 -0.0246727919 H -2.7450572873 2.4079338758 -0.0634514884 O 0.6340773663 1.3644704466 -1.1049103457 H 0.9951764631 1.7514451891 -1.9286702478 H 1.2863200389 1.5474471618 -0.3962433807 O -2.7784448971 -0.0516502225 -0.5232048432 H -3.3074579752 -0.5907243310 -1.1225437882 H -13.6905552811 0.7650641647 3.3780504258 O -0.5619588094 -1.0780032448 -1.7165380877 H 0.3594700099 -1.3644995367 -1.8798537883 H -1.0769194520 -1.8669062604 -1.4223811999 O -1.3894858086 1.2080537723 -2.8671857326 H -1.5119490968 0.6107548354 -3.6353303363 H -1.8431832720 2.0518640071 -3.0847043356 O -0.8023512975 0.1061472241 0.9420543057 H -0.0338879623 -0.3293625738 1.3753925535 H -1.6362075101 -0.3048520708 1.2972696446 N -13.2864096448 0.7234058090 4.3344838058 H -12.6450017033 -0.0519448232 4.4324246866 H -12.8917771878 1.6266926853 4.6003150945 H -14.0921998901 0.5001672078 4.9391866177 23 # ORCA AIMD Position Step 514, t=514.00 fs, E_Pot=-756.25539624 Hartree Al -1.2269248489 0.6047471313 -0.9622016982 O -1.7964149735 2.3588686022 -0.3728884175 H -1.2805843562 3.1304574808 -0.0343632882 H -2.7414810952 2.4022982524 -0.0664097622 O 0.6370819024 1.3657537898 -1.1039542198 H 1.0027155639 1.7478005631 -1.9320439233 H 1.2935520031 1.5562854323 -0.3930622877 O -2.7763680454 -0.0539828928 -0.5248768267 H -3.3174876560 -0.5785328414 -1.1264938672 H -13.7203994062 0.7510467953 3.3598997547 O -0.5597564410 -1.0766557354 -1.7185476039 H 0.3649723466 -1.3661985184 -1.8793901009 H -1.0753454064 -1.8631589238 -1.4294219590 O -1.3856166999 1.2057614393 -2.8669784095 H -1.5026721828 0.6163610703 -3.6411276862 H -1.8421820000 2.0443082375 -3.0836907421 O -0.8000508798 0.1067914763 0.9386657267 H -0.0289301248 -0.3296156466 1.3750667282 H -1.6269334404 -0.3059495416 1.3056728514 N -13.3132417094 0.7258526801 4.3459600634 H -12.6519370028 -0.0652992521 4.4397577592 H -12.9093262272 1.6185146061 4.6217123220 H -14.1144933955 0.4996771614 4.9701086892 23 # ORCA AIMD Position Step 515, t=515.00 fs, E_Pot=-756.25458250 Hartree Al -1.2242262721 0.6070935364 -0.9639345208 O -1.7902979989 2.3574374692 -0.3754296237 H -1.2632982410 3.1328433381 -0.0443142658 H -2.7334472271 2.3966393454 -0.0697857062 O 0.6400430214 1.3669820166 -1.1029052095 H 1.0099379933 1.7441115725 -1.9362282917 H 1.2995108466 1.5645040542 -0.3904342579 O -2.7742793085 -0.0562564248 -0.5266927020 H -3.3324905653 -0.5676755301 -1.1315623531 H -13.7444321302 0.7382826266 3.3493888488 O -0.5574554891 -1.0753412844 -1.7205068250 H 0.3709470676 -1.3685585281 -1.8797227771 H -1.0737712363 -1.8598604106 -1.4371524066 O -1.3816932225 1.2035203943 -2.8665905497 H -1.4932897035 0.6201558478 -3.6475522077 H -1.8422293071 2.0385574196 -3.0829833033 O -0.7974176720 0.1073058977 0.9354194068 H -0.0264335121 -0.3281301716 1.3742518982 H -1.6160181513 -0.3054572771 1.3116311666 N -13.3409667334 0.7275461115 4.3567666969 H -12.6557850271 -0.0780363668 4.4460171575 H -12.9227234306 1.6173518278 4.6442640157 H -14.1372326997 0.5007630716 5.0025049959 23 # ORCA AIMD Position Step 516, t=516.00 fs, E_Pot=-756.25389118 Hartree Al -1.2215089548 0.6093700879 -0.9655252837 O -1.7841365657 2.3563746147 -0.3779735810 H -1.2510961771 3.1314650072 -0.0551603878 H -2.7217275728 2.3914765524 -0.0730409899 O 0.6430912999 1.3682277921 -1.1017780886 H 1.0161793573 1.7396940429 -1.9397321792 H 1.3029223599 1.5716622746 -0.3896689901 O -2.7722339675 -0.0585289133 -0.5287444744 H -3.3509104576 -0.5568136283 -1.1363481834 H -13.7616460222 0.7277084164 3.3520734083 O -0.5548943754 -1.0740334177 -1.7224612192 H 0.3756550781 -1.3709859654 -1.8805335426 H -1.0729760874 -1.8579429221 -1.4451378530 O -1.3777139914 1.2013043803 -2.8660747725 H -1.4836108435 0.6221336850 -3.6540612039 H -1.8435339185 2.0352357583 -3.0825313224 O -0.7943703166 0.1076973202 0.9323278096 H -0.0262368183 -0.3246630938 1.3726057086 H -1.6048704218 -0.3037344788 1.3153551056 N -13.3692779385 0.7280760851 4.3668698086 H -12.6628616205 -0.0837219156 4.4509813624 H -12.9334152251 1.6212771280 4.6662738398 H -14.1581792112 0.5036761103 5.0333228767 23 # ORCA AIMD Position Step 517, t=517.00 fs, E_Pot=-756.25426887 Hartree Al -1.2187869741 0.6115402759 -0.9669772084 O -1.7777759436 2.3556683977 -0.3805792397 H -1.2443913661 3.1263453297 -0.0667525007 H -2.7085266424 2.3872609697 -0.0752731160 O 0.6462840077 1.3695321314 -1.1006235471 H 1.0209787232 1.7340900194 -1.9414916907 H 1.3034667448 1.5776007218 -0.3910727108 O -2.7703292022 -0.0608823100 -0.5311491557 H -3.3705702270 -0.5442472286 -1.1389531457 H -13.7727902011 0.7201552408 3.3692520714 O -0.5519705489 -1.0727304297 -1.7244357606 H 0.3779291391 -1.3730474828 -1.8816021915 H -1.0733850023 -1.8577766201 -1.4531573716 O -1.3737141943 1.1991307411 -2.8655216481 H -1.4734402919 0.6227332043 -3.6596624041 H -1.8457294008 2.0338253884 -3.0820971884 O -0.7908766682 0.1080286401 0.9293418402 H -0.0270665013 -0.3196137303 1.3704340345 H -1.5953112267 -0.3013948711 1.3173516550 N -13.3977537199 0.7274247470 4.3765065872 H -12.6773083281 -0.0787815698 4.4548097343 H -12.9439773926 1.6261655121 4.6854826051 H -14.1759535868 0.5083823513 5.0601713862 23 # ORCA AIMD Position Step 518, t=518.00 fs, E_Pot=-756.25536066 Hartree Al -1.2160778357 0.6135642641 -0.9682937258 O -1.7711367386 2.3551915995 -0.3833546629 H -1.2419915217 3.1195239436 -0.0781691142 H -2.6965360515 2.3842980185 -0.0755184767 O 0.6495835687 1.3708886712 -1.0995088850 H 1.0242721184 1.7272486608 -1.9413092373 H 1.3018785156 1.5824930101 -0.3938298042 O -2.7686389534 -0.0633682394 -0.5339938316 H -3.3895555407 -0.5287182523 -1.1378947190 H -13.7802418217 0.7162396891 3.3978978712 O -0.5486854835 -1.0714618129 -1.7264244550 H 0.3776926623 -1.3746382929 -1.8828911439 H -1.0748945378 -1.8589077903 -1.4612707087 O -1.3697536967 1.1970620823 -2.8650276833 H -1.4626533881 0.6225072893 -3.6633569806 H -1.8480273093 2.0329884835 -3.0813442091 O -0.7869716561 0.1083877484 0.9263831375 H -0.0269410575 -0.3138392357 1.3685231633 H -1.5889002032 -0.2989990718 1.3181031405 N -13.4259293116 0.7258529274 4.3860987286 H -12.7005302039 -0.0629297652 4.4580054902 H -12.9571027061 1.6278901942 4.6997880312 H -14.1904794721 0.5144823441 5.0817921137 23 # ORCA AIMD Position Step 519, t=519.00 fs, E_Pot=-756.25594318 Hartree Al -1.2133988590 0.6154015178 -0.9694780265 O -1.7642663327 2.3547437398 -0.3864139490 H -1.2415326314 3.1144157868 -0.0880207354 H -2.6876575939 2.3827007769 -0.0731595497 O 0.6528745421 1.3722472754 -1.0984929878 H 1.0264420629 1.7195431488 -1.9399383859 H 1.2996564611 1.5867808993 -0.3963201097 O -2.7671695220 -0.0659776813 -0.5372932236 H -3.4069749416 -0.5099264997 -1.1327950231 H -13.7877863607 0.7163182929 3.4308450867 O -0.5451398561 -1.0702752217 -1.7283955553 H 0.3759768330 -1.3760025662 -1.8845442115 H -1.0769712014 -1.8602409196 -1.4697465016 O -1.3658915253 1.1951807242 -2.8646588233 H -1.4512335260 0.6218257402 -3.6645450767 H -1.8495747151 2.0312473287 -3.0799945262 O -0.7827464086 0.1088421104 0.9233882540 H -0.0240234303 -0.3082325868 1.3677139855 H -1.5862475106 -0.2967579307 1.3177712942 N -13.4533875388 0.7237716789 4.3961887074 H -12.7310971993 -0.0390379942 4.4613419720 H -12.9747163124 1.6239963483 4.7078759463 H -14.2030374749 0.5212356368 5.0982501571 23 # ORCA AIMD Position Step 520, t=520.00 fs, E_Pot=-756.25553461 Hartree Al -1.2107642299 0.6170153477 -0.9705312990 O -1.7573287651 2.3541405903 -0.3898242991 H -1.2405285184 3.1143605734 -0.0950414470 H -2.6820257626 2.3823818323 -0.0682395449 O 0.6560138726 1.3735356759 -1.0976017898 H 1.0281989340 1.7116172414 -1.9387638970 H 1.2984284167 1.5909907211 -0.3968264045 O -2.7658423620 -0.0686427938 -0.5409842705 H -3.4232554965 -0.4885396846 -1.1245129511 H -13.7999575393 0.7204976640 3.4582372424 O -0.5414856067 -1.0692122043 -1.7303091516 H 0.3744996850 -1.3776161574 -1.8868144019 H -1.0789638619 -1.8605391162 -1.4788919881 O -1.3621594705 1.1935556069 -2.8644271421 H -1.4392685758 0.6206958837 -3.6632653987 H -1.8498308170 2.0276571856 -3.0779722210 O -0.7783047921 0.1094036908 0.9203443643 H -0.0175280560 -0.3032633842 1.3684148185 H -1.5867422910 -0.2944347692 1.3160855710 N -13.4798770080 0.7216611807 4.4073333413 H -12.7647943679 -0.0128418419 4.4657694130 H -12.9975147806 1.6144103648 4.7095481709 H -14.2160139081 0.5276734260 5.1108729582 23 # ORCA AIMD Position Step 521, t=521.00 fs, E_Pot=-756.25532470 Hartree Al -1.2081841923 0.6183734498 -0.9714533755 O -1.7505195367 2.3533277795 -0.3935637520 H -1.2376837610 3.1207965470 -0.0987750897 H -2.6780325785 2.3830933974 -0.0614613646 O 0.6588961489 1.3746918034 -1.0968132971 H 1.0303248389 1.7041264689 -1.9391784740 H 1.2991915562 1.5954814726 -0.3943929694 O -2.7645098679 -0.0712608381 -0.5449504703 H -3.4399055915 -0.4658264028 -1.1147733846 H -13.8204230825 0.7286474905 3.4718879719 O -0.5378548267 -1.0682900905 -1.7321365351 H 0.3748846806 -1.3799469761 -1.8899329222 H -1.0804421597 -1.8589547855 -1.4888857244 O -1.3585491088 1.1922176741 -2.8642883458 H -1.4269210312 0.6187725060 -3.6601605949 H -1.8487877975 2.0221799137 -3.0754764658 O -0.7737139296 0.1100251251 0.9172971461 H -0.0081650544 -0.2987540641 1.3703332108 H -1.5888662598 -0.2915122886 1.3124962264 N -13.5054290536 0.7199703833 4.4198326229 H -12.7954568991 0.0081292159 4.4722068738 H -13.0248038774 1.6015632437 4.7058033300 H -14.2323123691 0.5327856689 5.1218269426 23 # ORCA AIMD Position Step 522, t=522.00 fs, E_Pot=-756.25632338 Hartree Al -1.2056622092 0.6194500055 -0.9722434851 O -1.7439709998 2.3524394956 -0.3975158059 H -1.2335711803 3.1322551623 -0.0999154884 H -2.6732371052 2.3844944398 -0.0538982865 O 0.6615012448 1.3756913353 -1.0960680465 H 1.0333635532 1.6974671214 -1.9418654743 H 1.3018285320 1.6002599635 -0.3893833921 O -2.7630100271 -0.0737334605 -0.5490645940 H -3.4587506474 -0.4430657482 -1.1054254123 H -13.8500930502 0.7402784283 3.4707440833 O -0.5342990562 -1.0674983523 -1.7338730060 H 0.3778676481 -1.3831957774 -1.8939700384 H -1.0814075982 -1.8553641843 -1.4996852311 O -1.3550158002 1.1911497890 -2.8641600428 H -1.4143950869 0.6155324854 -3.6562153987 H -1.8469887841 2.0156889346 -3.0729668026 O -0.7689861409 0.1106283949 0.9143246773 H 0.0021825867 -0.2940464638 1.3726156470 H -1.5908569678 -0.2875005267 1.3064972316 N -13.5303489459 0.7189421244 4.4334240175 H -12.8175145143 0.0172529354 4.4811907973 H -13.0546135707 1.5899900488 4.6986680215 H -14.2544114117 0.5357739258 5.1332899796 23 # ORCA AIMD Position Step 523, t=523.00 fs, E_Pot=-756.25774885 Hartree Al -1.2032023714 0.6202219572 -0.9729026353 O -1.7377171172 2.3517482337 -0.4015129017 H -1.2300310443 3.1451494150 -0.0999753312 H -2.6655831982 2.3861950782 -0.0465749518 O 0.6638970614 1.3765553468 -1.0953034114 H 1.0374198151 1.6916346867 -1.9463870853 H 1.3052358923 1.6049971539 -0.3833428519 O -2.7612379017 -0.0760066472 -0.5532515389 H -3.4806870149 -0.4208590555 -1.0974287809 H -13.8868298016 0.7543313982 3.4616625442 O -0.5307647557 -1.0668053030 -1.7355408723 H 0.3829250521 -1.3871668744 -1.8987614830 H -1.0823273200 -1.8504035629 -1.5110265158 O -1.3514953976 1.1902931440 -2.8639547990 H -1.4019040836 0.6105780547 -3.6523314891 H -1.8453198958 2.0095876944 -3.0710688456 O -0.7640921798 0.1111505857 0.9114938852 H 0.0113578695 -0.2884436773 1.3743118726 H -1.5914248161 -0.2822333282 1.2979253808 N -13.5549921024 0.7184374311 4.4473468199 H -12.8296122704 0.0124313400 4.4925926583 H -13.0842664771 1.5851041261 4.6906875056 H -14.2833298812 0.5363133963 5.1464628044 23 # ORCA AIMD Position Step 524, t=524.00 fs, E_Pot=-756.25841399 Hartree Al -1.2008024600 0.6206728879 -0.9734356551 O -1.7317165890 2.3515406523 -0.4054034526 H -1.2289051438 3.1556380948 -0.1005759620 H -2.6542356598 2.3878146691 -0.0401371274 O 0.6661986527 1.3773342394 -1.0944906018 H 1.0421817030 1.6862865509 -1.9513423380 H 1.3079703129 1.6092311749 -0.3782375706 O -2.7592011545 -0.0780892211 -0.5575149283 H -3.5049372673 -0.3989024572 -1.0904188538 H -13.9270853170 0.7692348835 3.4544573929 O -0.5271219540 -1.0661701179 -1.7371800802 H 0.3885558741 -1.3913574033 -1.9039533741 H -1.0839379450 -1.8451775207 -1.5225428736 O -1.3479278364 1.1895713235 -2.8636143380 H -1.3896456453 0.6039021651 -3.6489517850 H -1.8446260231 2.0051483902 -3.0704037757 O -0.7589917794 0.1115776217 0.9088188835 H 0.0178226111 -0.2816082975 1.3748454851 H -1.5901360385 -0.2759892903 1.2871134021 N -13.5795174407 0.7180072283 4.4608084784 H -12.8359469784 -0.0026280413 4.5057186085 H -13.1116765860 1.5907029574 4.6840436821 H -14.3179990764 0.5347113481 5.1609222255 23 # ORCA AIMD Position Step 525, t=525.00 fs, E_Pot=-756.25823879 Hartree Al -1.1984554928 0.6207921679 -0.9738524484 O -1.7258919762 2.3520129783 -0.4091019696 H -1.2310336667 3.1612471507 -0.1028436839 H -2.6398764136 2.3890106503 -0.0346826331 O 0.6685094796 1.3780785913 -1.0936476946 H 1.0471515667 1.6809677979 -1.9550179011 H 1.3089713260 1.6126152633 -0.3755800693 O -2.7570051133 -0.0800326171 -0.5619208477 H -3.5292420613 -0.3762914464 -1.0830215332 H -13.9676066730 0.7832494601 3.4569919204 O -0.5232317976 -1.0655585407 -1.7388306976 H 0.3930586018 -1.3952171254 -1.9091411463 H -1.0869022608 -1.8407377273 -1.5339269245 O -1.3442801711 1.1889254778 -2.8631291871 H -1.3777956100 0.5959880370 -3.6459115461 H -1.8453005311 2.0028427423 -3.0714119163 O -0.7536607334 0.1119568255 0.9062438509 H 0.0212180271 -0.2737763277 1.3743080863 H -1.5874753179 -0.2694546555 1.2748448280 N -13.6038672064 0.7172424582 4.4733498022 H -12.8434847976 -0.0211252779 4.5196839895 H -13.1366388484 1.6065696945 4.6798709712 H -14.3556117786 0.5318079862 5.1748900377 23 # ORCA AIMD Position Step 526, t=526.00 fs, E_Pot=-756.25793817 Hartree Al -1.1961517050 0.6205741810 -0.9741668838 O -1.7201694927 2.3532186921 -0.4126060040 H -1.2358523487 3.1616685678 -0.1071118149 H -2.6244597010 2.3894891013 -0.0297939435 O 0.6708741652 1.3788131027 -1.0928287551 H 1.0519347996 1.6753601386 -1.9561440254 H 1.3080230549 1.6150853214 -0.3758447699 O -2.7547835661 -0.0818910402 -0.5665445919 H -3.5509410398 -0.3521346605 -1.0737277029 H -14.0062097874 0.7948023482 3.4732287155 O -0.5190182651 -1.0649585046 -1.7405149805 H 0.3953178020 -1.3984154973 -1.9140193565 H -1.0914507069 -1.8375621815 -1.5450644898 O -1.3405587199 1.1883414297 -2.8625341384 H -1.3665183881 0.5876698436 -3.6426045802 H -1.8470804138 2.0020521464 -3.0742498469 O -0.7481134433 0.1123841674 0.9036540127 H 0.0224270615 -0.2657329961 1.3734815575 H -1.5845338780 -0.2635318105 1.2621467250 N -13.6278859668 0.7160396201 4.4848931781 H -12.8583592979 -0.0366912934 4.5336849579 H -13.1609311047 1.6282804839 4.6783102037 H -14.3927011783 0.5286681827 5.1861903537 23 # ORCA AIMD Position Step 527, t=527.00 fs, E_Pot=-756.25817504 Hartree Al -1.1938818653 0.6200172746 -0.9743944949 O -1.7145203894 2.3550644134 -0.4159823875 H -1.2414834470 3.1588137565 -0.1128921967 H -2.6104968506 2.3889963225 -0.0247736785 O 0.6732594104 1.3795242605 -1.0921013629 H 1.0564428109 1.6694337720 -1.9543974085 H 1.3058369904 1.6168994042 -0.3783301140 O -2.7526226579 -0.0836905461 -0.5714232683 H -3.5681432653 -0.3260105128 -1.0616583121 H -14.0419671686 0.8026979213 3.5030352704 O -0.5145087424 -1.0643847555 -1.7422286785 H 0.3952575562 -1.4009964684 -1.9184759643 H -1.0972149711 -1.8353284153 -1.5560642890 O -1.3368019017 1.1878509681 -2.8618841061 H -1.3559721624 0.5798311868 -3.6383491914 H -1.8491840372 2.0013569656 -3.0788132612 O -0.7424125158 0.1129719878 0.9009113891 H 0.0231519726 -0.2585762665 1.3735866003 H -1.5824512716 -0.2590630935 1.2499921708 N -13.6514309173 0.7145777939 4.4956291844 H -12.8840560433 -0.0452407019 4.5470826840 H -13.1870876237 1.6495057343 4.6791057834 H -14.4262891778 0.5262427382 5.1932607038 23 # ORCA AIMD Position Step 528, t=528.00 fs, E_Pot=-756.25894827 Hartree Al -1.1916357229 0.6191263057 -0.9745497049 O -1.7089973369 2.3573490463 -0.4193271257 H -1.2452700939 3.1561409167 -0.1191041151 H -2.5999785410 2.3873262901 -0.0190572850 O 0.6755668270 1.3801640937 -1.0915209899 H 1.0609567765 1.6634724837 -1.9505319640 H 1.3037809111 1.6185491526 -0.3814479928 O -2.7505141007 -0.0854205832 -0.5765298218 H -3.5805443746 -0.2981219854 -1.0469627145 H -14.0752895423 0.8062597735 3.5423732824 O -0.5098292997 -1.0638666580 -1.7439444478 H 0.3938546309 -1.4033820094 -1.9226074822 H -1.1033492675 -1.8331086116 -1.5671791310 O -1.3330587647 1.1875094558 -2.8612243863 H -1.3462973052 0.5730860839 -3.6327556934 H -1.8506955161 1.9992094769 -3.0848504209 O -0.7366568753 0.1138043158 0.8979053504 H 0.0250543453 -0.2532972923 1.3757666594 H -1.5817692401 -0.2565449927 1.2390179578 N -13.6744268229 0.7131709651 4.5059165533 H -12.9210073686 -0.0454791690 4.5594220071 H -13.2170576753 1.6646496088 4.6820978225 H -14.4546250794 0.5251469584 5.1957688441 23 # ORCA AIMD Position Step 529, t=529.00 fs, E_Pot=-756.25955628 Hartree Al -1.1894012355 0.6179137789 -0.9746446233 O -1.7037305400 2.3598546597 -0.4227096898 H -1.2447653409 3.1571672972 -0.1245971064 H -2.5934477409 2.3843600796 -0.0125905209 O 0.6776766168 1.3806700080 -1.0911065910 H 1.0660282029 1.6579649402 -1.9460855373 H 1.3032900149 1.6205506513 -0.3834091078 O -2.7483473543 -0.0870445522 -0.5817787504 H -3.5895777992 -0.2691379068 -1.0307357880 H -14.1079700250 0.8054201644 3.5837594364 O -0.5051559715 -1.0634273201 -1.7456251861 H 0.3927157705 -1.4062202730 -1.9266481455 H -1.1088851317 -1.8298568616 -1.5786720594 O -1.3293649170 1.1873658419 -2.8605698202 H -1.3375902386 0.5675779802 -3.6259266361 H -1.8509748297 1.9946049135 -3.0921022092 O -0.7309442253 0.1149010181 0.8945978583 H 0.0288416014 -0.2503534104 1.3805154256 H -1.5820966177 -0.2559878850 1.2293880393 N -13.6968869252 0.7121630008 4.5162178224 H -12.9666205633 -0.0390007826 4.5704671066 H -13.2515079428 1.6704166529 4.6873896506 H -14.4775298949 0.5255610761 5.1948467857 23 # ORCA AIMD Position Step 530, t=530.00 fs, E_Pot=-756.25946684 Hartree Al -1.1871680140 0.6163978953 -0.9746875979 O -1.6988657996 2.3624664585 -0.4261248188 H -1.2389072732 3.1635318487 -0.1288369842 H -2.5897719481 2.3801325664 -0.0059343825 O 0.6795089754 1.3809944609 -1.0908275634 H 1.0722341167 1.6533981797 -1.9427256639 H 1.3051531905 1.6231781828 -0.3830836631 O -2.7459460209 -0.0885196039 -0.5870611108 H -3.5977551353 -0.2398427815 -1.0145052071 H -14.1427582986 0.8006411341 3.6179758798 O -0.5006401543 -1.0630688491 -1.7472424083 H 0.3933385725 -1.4101121288 -1.9308275681 H -1.1131399587 -1.8249249052 -1.5906943092 O -1.3257248813 1.1874386971 -2.8599000737 H -1.3298802417 0.5629510137 -3.6184438970 H -1.8499301555 1.9874921691 -3.1004142574 O -0.7253296149 0.1162098276 0.8910394352 H 0.0338335426 -0.2494701107 1.3873652886 H -1.5822706687 -0.2569847838 1.2208542148 N -13.7189483496 0.7118864484 4.5269861334 H -13.0155045610 -0.0302320586 4.5802524825 H -13.2896736502 1.6664143225 4.6953278661 H -14.4964261126 0.5272219832 5.1929996675 23 # ORCA AIMD Position Step 531, t=531.00 fs, E_Pot=-756.25915351 Hartree Al -1.1849172937 0.6146065356 -0.9746864863 O -1.6944866818 2.3652379103 -0.4294852612 H -1.2286172828 3.1739006751 -0.1322837201 H -2.5867850069 2.3749046659 -0.0000092823 O 0.6810735622 1.3811308295 -1.0906178938 H 1.0798527147 1.6500235676 -1.9414593538 H 1.3090707636 1.6262886044 -0.3805615754 O -2.7431542601 -0.0898239776 -0.5922834735 H -3.6074914756 -0.2107961400 -0.9995779996 H -14.1818114988 0.7925328912 3.6380197237 O -0.4963414642 -1.0627719618 -1.7487896116 H 0.3963145597 -1.4153035958 -1.9352068705 H -1.1159811643 -1.8183850639 -1.6032438817 O -1.3221105572 1.1877039680 -2.8591723915 H -1.3231202758 0.5585406323 -3.6111121579 H -1.8480405712 1.9787711545 -3.1097705384 O -0.7198165585 0.1176305261 0.8873419807 H 0.0383339123 -0.2498101224 1.3950634870 H -1.5808597841 -0.2589288936 1.2130009111 N -13.7409306306 0.7126069983 4.5384298706 H -13.0606226905 -0.0254634885 4.5890537972 H -13.3294715057 1.6552446249 4.7064296177 H -14.5139197848 0.5295158699 5.1935786273 23 # ORCA AIMD Position Step 532, t=532.00 fs, E_Pot=-756.25938213 Hartree Al -1.1826338213 0.6125708179 -0.9746490079 O -1.6905829107 2.3683407018 -0.4326686016 H -1.2162323871 3.1848335051 -0.1360690513 H -2.5823651738 2.3691347708 0.0043624806 O 0.6824725590 1.3811185077 -1.0904133596 H 1.0886508681 1.6477284496 -1.9421507891 H 1.3137911532 1.6293668018 -0.3770386976 O -2.7399231383 -0.0909629795 -0.5974137486 H -3.6195134329 -0.1821294978 -0.9863238751 H -14.2248126995 0.7815059954 3.6429875117 O -0.4922065774 -1.0625050590 -1.7502860155 H 0.4010508830 -1.4215603730 -1.9396050987 H -1.1178664201 -1.8110176325 -1.6161752102 O -1.3184728338 1.1881013098 -2.8583467753 H -1.3172005652 0.5536575075 -3.6046300402 H -1.8461589584 1.9699357122 -3.1202516909 O -0.7143741540 0.1190580513 0.8836329627 H 0.0405652193 -0.2503997157 1.4021378603 H -1.5768206716 -0.2612770967 1.2054592090 N -13.7633164832 0.7143724802 4.5503171584 H -13.0959120309 -0.0302385795 4.5972169869 H -13.3678058598 1.6421391843 4.7212692453 H -14.5329121378 0.5316785003 5.1998476204 23 # ORCA AIMD Position Step 533, t=533.00 fs, E_Pot=-756.26002427 Hartree Al -1.1802978893 0.6103299804 -0.9745857749 O -1.6870715431 2.3719457561 -0.4355811164 H -1.2043465634 3.1926742073 -0.1413221676 H -2.5752923390 2.3634274112 0.0068242222 O 0.6838591656 1.3810253258 -1.0901884779 H 1.0979032567 1.6460822554 -1.9436301495 H 1.3177311212 1.6317598953 -0.3741155106 O -2.7363492841 -0.0919654685 -0.6024769637 H -3.6324507971 -0.1536958492 -0.9741682602 H -14.2685844407 0.7678801535 3.6383264318 O -0.4881056956 -1.0622367760 -1.7517658464 H 0.4060824283 -1.4282690350 -1.9436552287 H -1.1196121777 -1.8040054072 -1.6292859315 O -1.3147678164 1.1885557376 -2.8574144969 H -1.3119741907 0.5479015679 -3.5992652398 H -1.8451016854 1.9624159980 -3.1318828167 O -0.7089719040 0.1204180689 0.8800076134 H 0.0395375759 -0.2505296019 1.4074781584 H -1.5698775176 -0.2637192945 1.1980854936 N -13.7865636890 0.7168124521 4.5620763496 H -13.1197390595 -0.0455441884 4.6049172520 H -13.4012950688 1.6335262131 4.7402566927 H -14.5552402237 0.5330956393 5.2137194007 23 # ORCA AIMD Position Step 534, t=534.00 fs, E_Pot=-756.26045436 Hartree Al -1.1778901411 0.6079272304 -0.9745106136 O -1.6838330634 2.3761284180 -0.4382033765 H -1.1947969127 3.1951799371 -0.1486205652 H -2.5656679432 2.3584321857 0.0076718189 O 0.6853757408 1.3809179778 -1.0899661863 H 1.1066681014 1.6445363058 -1.9443380998 H 1.3196743864 1.6329521985 -0.3729916371 O -2.7326224306 -0.0928630139 -0.6075277381 H -3.6435624739 -0.1253453235 -0.9620535163 H -14.3088421435 0.7522958878 3.6320530610 O -0.4839044810 -1.0619493378 -1.7532622780 H 0.4098342359 -1.4347283844 -1.9469625403 H -1.1219953128 -1.7984199855 -1.6424122194 O -1.3109813771 1.1890092331 -2.8564160899 H -1.3072847868 0.5413214247 -3.5947359958 H -1.8452217135 1.9569276955 -3.1444576923 O -0.7036003880 0.1216867071 0.8765023102 H 0.0355225827 -0.2499895689 1.4107135035 H -1.5606585974 -0.2662485457 1.1909959600 N -13.8109069500 0.7192200195 4.5731568314 H -13.1356296381 -0.0667129805 4.6121597169 H -13.4275486759 1.6341349601 4.7632388308 H -14.5806994037 0.5335524917 5.2349347998 23 # ORCA AIMD Position Step 535, t=535.00 fs, E_Pot=-756.26038905 Hartree Al -1.1753925124 0.6054063886 -0.9744395952 O -1.6807498887 2.3808267176 -0.4406023407 H -1.1881245798 3.1923055265 -0.1577596162 H -2.5548089890 2.3547543444 0.0078009207 O 0.6871019081 1.3808356328 -1.0898028259 H 1.1141543235 1.6426571154 -1.9431026926 H 1.3192348437 1.6327538254 -0.3739257631 O -2.7289267190 -0.0936761466 -0.6126113618 H -3.6502417184 -0.0971104691 -0.9490969089 H -14.3421349298 0.7358314096 3.6310047739 O -0.4795356277 -1.0616500397 -1.7547930866 H 0.4113648382 -1.4404529232 -1.9492693610 H -1.1253344908 -1.7947206011 -1.6555012008 O -1.3071400550 1.1894438088 -2.8554379362 H -1.3029854397 0.5343457598 -3.5903526518 H -1.8461968528 1.9531755359 -3.1574372052 O -0.6982804854 0.1228892737 0.8730918759 H 0.0300301995 -0.2490900599 1.4122834435 H -1.5505000156 -0.2691049360 1.1844921222 N -13.8363298269 0.7209714958 4.5833102419 H -13.1495045318 -0.0863777214 4.6189798439 H -13.4464319541 1.6439539737 4.7890541199 H -14.6071434048 0.5332809760 5.2612161301 23 # ORCA AIMD Position Step 536, t=536.00 fs, E_Pot=-756.25995448 Hartree Al -1.1727895457 0.6028094040 -0.9743894881 O -1.6777478456 2.3858447699 -0.4429121436 H -1.1834763493 3.1862309096 -0.1677884885 H -2.5446745082 2.3528982641 0.0084226450 O 0.6890306863 1.3807767881 -1.0897627755 H 1.1200000528 1.6402856752 -1.9396660875 H 1.3169576776 1.6313482208 -0.3761162158 O -2.7253581419 -0.0944127876 -0.6177392698 H -3.6512652509 -0.0691967262 -0.9350080404 H -14.3667942194 0.7198007660 3.6390740044 O -0.4750357596 -1.0613721505 -1.7563551333 H 0.4107687430 -1.4453545275 -1.9505479208 H -1.1292973896 -1.7925500705 -1.6686116834 O -1.3033009486 1.1898812053 -2.8545876894 H -1.2989455980 0.5275409928 -3.5853345016 H -1.8471781521 1.9500993795 -3.1700148397 O -0.6930601293 0.1240786202 0.8697141388 H 0.0253178499 -0.2484747600 1.4131797979 H -1.5409929959 -0.2726135725 1.1789028093 N -13.8626410381 0.7218291081 4.5926398616 H -13.1665515624 -0.0981412493 4.6255590201 H -13.4601218048 1.6580888866 4.8155151774 H -14.6316167368 0.5327674483 5.2892793140 23 # ORCA AIMD Position Step 537, t=537.00 fs, E_Pot=-756.25966601 Hartree Al -1.1700676826 0.6001757565 -0.9743755941 O -1.6748317812 2.3908970364 -0.4452891664 H -1.1789511558 3.1806756736 -0.1772772996 H -2.5369656164 2.3532652532 0.0106066249 O 0.6910773416 1.3807021376 -1.0898921078 H 1.1243830994 1.6375855531 -1.9348237191 H 1.3140725234 1.6291994021 -0.3779919057 O -2.7218888643 -0.0950768767 -0.6228829951 H -3.6473709775 -0.0418461317 -0.9201838128 H -14.3831520574 0.7055069426 3.6567614194 O -0.4705341091 -1.0611611587 -1.7579287393 H 0.4091351709 -1.4497494587 -1.9509948969 H -1.1330498916 -1.7909451966 -1.6818521688 O -1.2995266443 1.1903621768 -2.8539597506 H -1.2950499042 0.5213271481 -3.5791419375 H -1.8472011447 1.9464835564 -3.1813304642 O -0.6879983486 0.1252969508 0.8663161795 H 0.0235141638 -0.2487462913 1.4143802001 H -1.5333726960 -0.2769514696 1.1743968182 N -13.8895574876 0.7218980070 4.6015084615 H -13.1897447237 -0.0984058659 4.6322083364 H -13.4718925233 1.6697061133 4.8399891800 H -14.6516425005 0.5324829422 5.3159810482 23 # ORCA AIMD Position Step 538, t=538.00 fs, E_Pot=-756.25993982 Hartree Al -1.1672145669 0.5975441969 -0.9744101698 O -1.6720833593 2.3957012275 -0.4478509006 H -1.1725097757 3.1793752751 -0.1848445848 H -2.5322754177 2.3561918498 0.0148326801 O 0.6931199670 1.3805527996 -1.0901960859 H 1.1279252879 1.6349689097 -1.9301330083 H 1.3119430437 1.6268355949 -0.3778722320 O -2.7183845308 -0.0956797191 -0.6279844571 H -3.6410279816 -0.0151799742 -0.9055173903 H -14.3935013726 0.6940638207 3.6811500799 O -0.4661996103 -1.0610553772 -1.7594889434 H 0.4080876797 -1.4541847735 -1.9509290368 H -1.1356586875 -1.7888251551 -1.6953017150 O -1.2958593800 1.1909199769 -2.8536065317 H -1.2911960709 0.5157818473 -3.5716854183 H -1.8456219534 1.9415692842 -3.1907233411 O -0.6831402882 0.1265379520 0.8629030785 H 0.0257114894 -0.2500605181 1.4162105208 H -1.5280348691 -0.2819607500 1.1708554692 N -13.9167596678 0.7214551799 4.6104278267 H -13.2195015405 -0.0867803455 4.6393207066 H -13.4847526257 1.6731996798 4.8601343371 H -14.6660691207 0.5326792828 5.3391333047 23 # ORCA AIMD Position Step 539, t=539.00 fs, E_Pot=-756.26043924 Hartree Al -1.1642194521 0.5949536667 -0.9745017077 O -1.6696018044 2.4001016371 -0.4506233549 H -1.1632326354 3.1841038539 -0.1898089505 H -2.5297932950 2.3619722046 0.0208088767 O 0.6950597101 1.3802784237 -1.0906293681 H 1.1314046407 1.6329165861 -1.9272545894 H 1.3113999503 1.6245844952 -0.3747875868 O -2.7146734387 -0.0962452143 -0.6329802539 H -3.6353595539 0.0108666002 -0.8919850568 H -14.4017902028 0.6862697820 3.7063286359 O -0.4621670432 -1.0610741243 -1.7610190939 H 0.4090420138 -1.4591291591 -1.9506260139 H -1.1365346061 -1.7854982258 -1.7089592191 O -1.2923040064 1.1915598031 -2.8535254305 H -1.2872980175 0.5106006161 -3.5633541179 H -1.8424000200 1.9354225942 -3.1979229344 O -0.6784982992 0.1277329582 0.8595580559 H 0.0315474580 -0.2519434187 1.4180351406 H -1.5244369736 -0.2871215958 1.1678796843 N -13.9439398789 0.7208423814 4.6199620444 H -13.2536796061 -0.0660188886 4.6473325218 H -13.5006519022 1.6658400587 4.8743942447 H -14.6754009668 0.5332936591 5.3579224663 23 # ORCA AIMD Position Step 540, t=540.00 fs, E_Pot=-756.26050468 Hartree Al -1.1610689477 0.5924453558 -0.9746560639 O -1.6674302207 2.4041395137 -0.4535321702 H -1.1520487868 3.1936022014 -0.1925318537 H -2.5277426026 2.3708309179 0.0276636511 O 0.6968716497 1.3798613649 -1.0911124244 H 1.1353709757 1.6317534925 -1.9271580777 H 1.3123301782 1.6224121120 -0.3690117963 O -2.7106484728 -0.0968069596 -0.6378292586 H -3.6325947957 0.0364477557 -0.8801905340 H -14.4126515556 0.6825431286 3.7250654656 O -0.4584759269 -1.0612191892 -1.7625207127 H 0.4125118727 -1.4646669690 -1.9501654653 H -1.1356951563 -1.7809526816 -1.7227492394 O -1.2888252507 1.1922498642 -2.8536663063 H -1.2832948097 0.5052438009 -3.5548437231 H -1.8381216504 1.9289277498 -3.2031004950 O -0.6740529099 0.1287725602 0.8564155882 H 0.0395488543 -0.2534776699 1.4185170553 H -1.5214214438 -0.2917128363 1.1649446066 N -13.9708879377 0.7204110120 4.6305855799 H -13.2878119656 -0.0416679678 4.6566713038 H -13.5201551721 1.6482586046 4.8822522987 H -14.6817580586 0.5339408403 5.3730451103 23 # ORCA AIMD Position Step 541, t=541.00 fs, E_Pot=-756.26016987 Hartree Al -1.1577533741 0.5900568829 -0.9748776410 O -1.6655310538 2.4080095031 -0.4564474613 H -1.1412212418 3.2044191516 -0.1941432862 H -2.5242648114 2.3828368700 0.0343855145 O 0.6986152163 1.3793230899 -1.0915696730 H 1.1398697472 1.6314965949 -1.9296126564 H 1.3137908815 1.6199713136 -0.3619594954 O -2.7063406801 -0.0973869454 -0.6425332321 H -3.6327095517 0.0615519616 -0.8700676257 H -14.4295980295 0.6829679844 3.7322010966 O -0.4550525021 -1.0614816517 -1.7640150753 H 0.4178838930 -1.4703928478 -1.9493839219 H -1.1337823681 -1.7758532143 -1.7365553112 O -1.2853581512 1.1929270213 -2.8539552712 H -1.2791659097 0.4991964803 -3.5468846381 H -1.8337852367 1.9234566071 -3.2067751381 O -0.6697661760 0.1295508349 0.8536085085 H 0.0479694206 -0.2537302842 1.4162628588 H -1.5178039809 -0.2950846980 1.1615971509 N -13.9975972478 0.7204264062 4.6424559033 H -13.3161099618 -0.0208663824 4.6676421636 H -13.5423180054 1.6244527260 4.8843482291 H -14.6884898343 0.5339908997 5.3865438069 23 # ORCA AIMD Position Step 542, t=542.00 fs, E_Pot=-756.25999188 Hartree Al -1.1542605102 0.5878251366 -0.9751713547 O -1.6638176652 2.4119402816 -0.4592466047 H -1.1330927064 3.2128272601 -0.1959302112 H -2.5181813133 2.3978589235 0.0402215526 O 0.7003988681 1.3787093275 -1.0919665383 H 1.1444373477 1.6318654548 -1.9332814511 H 1.3145737553 1.6168280294 -0.3554953637 O -2.7019144411 -0.0979899690 -0.6471243535 H -3.6336203292 0.0858513311 -0.8610539926 H -14.4532825703 0.6873884105 3.7281392532 O -0.4517499091 -1.0618492252 -1.7655333556 H 0.4237735811 -1.4755706453 -1.9479640049 H -1.1317936068 -1.7712551559 -1.7502708287 O -1.2818350751 1.1935163528 -2.8543283715 H -1.2749481852 0.4922716124 -3.5399526641 H -1.8303615544 1.9202528916 -3.2095505162 O -0.6656048382 0.1300055828 0.8512145683 H 0.0556054004 -0.2521597691 1.4104496913 H -1.5128521051 -0.2968911050 1.1576536872 N -14.0242577311 0.7208705320 4.6552309894 H -13.3340887340 -0.0094340413 4.6802423405 H -13.5647620439 1.6013291970 4.8823970708 H -14.6993026976 0.5327623012 5.4011145914 23 # ORCA AIMD Position Step 543, t=543.00 fs, E_Pot=-756.26026787 Hartree Al -1.1505805852 0.5857841601 -0.9755433325 O -1.6621966206 2.4160921047 -0.4618595571 H -1.1290032846 3.2164301312 -0.1988310236 H -2.5094132438 2.4155517000 0.0449171761 O 0.7023225321 1.3780645841 -1.0923190281 H 1.1483782378 1.6324485423 -1.9363666872 H 1.3138242156 1.6127037056 -0.3511291636 O -2.6975818709 -0.0986045277 -0.6516406554 H -3.6324640154 0.1087701265 -0.8524786094 H -14.4816409517 0.6953879108 3.7186896457 O -0.4484219260 -1.0623138840 -1.7671034967 H 0.4287426287 -1.4794690868 -1.9455964233 H -1.1306445063 -1.7681324244 -1.7638219463 O -1.2782143744 1.1939596132 -2.8547574170 H -1.2707450247 0.4847654573 -3.5341427731 H -1.8283461036 1.9198331873 -3.2118254128 O -0.6615535069 0.1301398714 0.8492308997 H 0.0622514704 -0.2488307458 1.4011615066 H -1.5065590550 -0.2972184505 1.1532862175 N -14.0510601436 0.7213250998 4.6682087289 H -13.3415528117 -0.0087261449 4.6940609274 H -13.5844202389 1.5868783381 4.8786774762 H -14.7169641635 0.5298475038 5.4188760142 23 # ORCA AIMD Position Step 544, t=544.00 fs, E_Pot=-756.26082611 Hartree Al -1.1467122455 0.5839612426 -0.9760006902 O -1.6606018390 2.4205033553 -0.4642865295 H -1.1287331817 3.2149675183 -0.2031807813 H -2.4989947162 2.4353833930 0.0487553159 O 0.7044276581 1.3774094100 -1.0926786970 H 1.1511426656 1.6329194591 -1.9374185721 H 1.3114491000 1.6076270991 -0.3494406924 O -2.6935006196 -0.0992147248 -0.6561053027 H -3.6271169969 0.1297438541 -0.8439046513 H -14.5116225941 0.7062061137 3.7115048868 O -0.4449941432 -1.0628799261 -1.7687404271 H 0.4319757944 -1.4816864223 -1.9421271601 H -1.1307217516 -1.7669032835 -1.7771575507 O -1.2744965948 1.1942384701 -2.8552567058 H -1.2667185336 0.4773952922 -3.5292357107 H -1.8275188936 1.9216880997 -3.2136172474 O -0.6576187268 0.1300221946 0.8475758828 H 0.0687497402 -0.2444160536 1.3893923670 H -1.4996338995 -0.2965780395 1.1489953031 N -14.0779840596 0.7211925113 4.6807358393 H -13.3431087656 -0.0152000089 4.7083986757 H -13.5993608635 1.5864132755 4.8750398442 H -14.7420980566 0.5254542859 5.4400852612 23 # ORCA AIMD Position Step 545, t=545.00 fs, E_Pot=-756.26097110 Hartree Al -1.1426597028 0.5823766604 -0.9765501239 O -1.6590207295 2.4250832609 -0.4665889073 H -1.1304750053 3.2103523835 -0.2086901477 H -2.4886839752 2.4567109643 0.0523782538 O 0.7066758358 1.3767296901 -1.0931076062 H 1.1526055537 1.6331948206 -1.9359127989 H 1.3081923207 1.6019502519 -0.3499054049 O -2.6897110681 -0.0998198671 -0.6605174404 H -3.6172307243 0.1485268267 -0.8352917013 H -14.5407173689 0.7187617403 3.7127599134 O -0.4414976121 -1.0635658964 -1.7704441452 H 0.4336062713 -1.4823117313 -1.9376130390 H -1.1316784222 -1.7672314405 -1.7902283151 O -1.2707179593 1.1943767921 -2.8558656252 H -1.2630606636 0.4710430433 -3.5249089501 H -1.8270746314 1.9244970091 -3.2146176012 O -0.6538233780 0.1297615992 0.8461181912 H 0.0765716403 -0.2399585200 1.3766782426 H -1.4931656632 -0.2957381418 1.1454822431 N -14.1047656901 0.7201246874 4.6925093806 H -13.3455395032 -0.0231439662 4.7224993182 H -13.6105983121 1.5992435075 4.8721658460 H -14.7729796892 0.5204794384 5.4628051682 23 # ORCA AIMD Position Step 546, t=546.00 fs, E_Pot=-756.26033100 Hartree Al -1.1384297760 0.5810445619 -0.9771958380 O -1.6575094813 2.4296498669 -0.4688549314 H -1.1313193013 3.2059953928 -0.2146360335 H -2.4802203199 2.4788575332 0.0563985842 O 0.7089602764 1.3759796524 -1.0936505491 H 1.1531601151 1.6334891621 -1.9324374309 H 1.3053766846 1.5962357596 -0.3511615453 O -2.6861220522 -0.1004464231 -0.6648556746 H -3.6044658079 0.1653718373 -0.8269696617 H -14.5676702985 0.7318050837 3.7255254619 O -0.4380543988 -1.0643947331 -1.7722042413 H 0.4346641358 -1.4819001349 -1.9322968451 H -1.1325931512 -1.7682072759 -1.8029587358 O -1.2669247391 1.1944232166 -2.8566188982 H -1.2599564417 0.4664231913 -3.5209863238 H -1.8260465592 1.9267327706 -3.2144286377 O -0.6501885774 0.1294656003 0.8447273459 H 0.0870442550 -0.2364648821 1.3644786234 H -1.4880985022 -0.2954547221 1.1434370626 N -14.1310202674 0.7182105829 4.7036053332 H -13.3547805259 -0.0276299996 4.7357209486 H -13.6219633740 1.6191491082 4.8698204770 H -14.8064569082 0.5162282143 5.4837916266 23 # ORCA AIMD Position Step 547, t=547.00 fs, E_Pot=-756.25972792 Hartree Al -1.1340343449 0.5799716162 -0.9779392731 O -1.6561715710 2.4340236078 -0.4711478879 H -1.1283452576 3.2052991251 -0.2202960886 H -2.4745793629 2.5011624887 0.0610002408 O 0.7111483673 1.3750992138 -1.0943104476 H 1.1535945686 1.6342481528 -1.9284350538 H 1.3043703653 1.5910459392 -0.3516673311 O -2.6825541644 -0.1011415911 -0.6690916496 H -3.5917373588 0.1809564244 -0.8194382144 H -14.5926027960 0.7441054455 3.7494576520 O -0.4348177858 -1.0653792877 -1.7740079133 H 0.4366014329 -1.4812435488 -1.9264986441 H -1.1324295243 -1.7688242454 -1.8152442468 O -1.2631451041 1.1944253324 -2.8575211343 H -1.2575538757 0.4638508424 -3.5175923692 H -1.8237692089 1.9273073181 -3.2128290663 O -0.6467091567 0.1291978756 0.8433272317 H 0.1005245339 -0.2344929972 1.3535679028 H -1.4847590507 -0.2962135183 1.1433208332 N -14.1564094080 0.7158171657 4.7143340202 H -13.3743273187 -0.0259580104 4.7475969567 H -13.6379598978 1.6383077437 4.8677007908 H -14.8393205665 0.5139533064 5.4999394385 23 # ORCA AIMD Position Step 548, t=548.00 fs, E_Pot=-756.26003389 Hartree Al -1.1294886515 0.5791611538 -0.9787782341 O -1.6550968763 2.4381403663 -0.4734583478 H -1.1200141184 3.2097852909 -0.2254878132 H -2.4715713417 2.5230039265 0.0657280729 O 0.7131391612 1.3740394451 -1.0950387560 H 1.1547789657 1.6359710188 -1.9255743028 H 1.3059829953 1.5867221323 -0.3504864121 O -2.6788297799 -0.1019567919 -0.6732016464 H -3.5819146034 0.1960573830 -0.8131341131 H -14.6169313794 0.7546121543 3.7809806222 O -0.4319012278 -1.0665152322 -1.7758466957 H 0.4405849345 -1.4810250173 -1.9204813961 H -1.1304859853 -1.7684442302 -1.8269702631 O -1.2593744290 1.1944085405 -2.8585369072 H -1.2559471628 0.4631816637 -3.5151607014 H -1.8201620201 1.9259638286 -3.2099265964 O -0.6433456144 0.1289566068 0.8419202020 H 0.1159951940 -0.2339629037 1.3437910518 H -1.4826132967 -0.2980751529 1.1452424312 N -14.1807292145 0.7133871428 4.7251050127 H -13.4048065387 -0.0179620139 4.7578442882 H -13.6618616358 1.6505982129 4.8659375801 H -14.8692818007 0.5145081766 5.5093722452 23 # ORCA AIMD Position Step 549, t=549.00 fs, E_Pot=-756.26085913 Hartree Al -1.1248114360 0.5786156288 -0.9797066142 O -1.6543004919 2.4421101546 -0.4756948905 H -1.1069909741 3.2180791130 -0.2308326819 H -2.4700126838 2.5438330989 0.0696260119 O 0.7149127884 1.3727865238 -1.0957531977 H 1.1572528844 1.6389728348 -1.9249380903 H 1.3100772375 1.5832501507 -0.3478145041 O -2.6748749715 -0.1029207330 -0.6771787697 H -3.5762968380 0.2110817113 -0.8081979553 H -14.6430979341 0.7625752731 3.8139906398 O -0.4293212332 -1.0677826319 -1.7777195868 H 0.4468561912 -1.4815089652 -1.9143382507 H -1.1266907074 -1.7670829293 -1.8380611893 O -1.2555742099 1.1943649738 -2.8595990113 H -1.2551774561 0.4639237129 -3.5142985644 H -1.8157809906 1.9233450193 -3.2061651487 O -0.6400384121 0.1286867376 0.8405710299 H 0.1314191939 -0.2343140514 1.3343263270 H -1.4804301963 -0.3007132027 1.1489750812 N -14.2039437086 0.7113434350 4.7363237203 H -13.4438696377 -0.0060340865 4.7663732737 H -13.6949004518 1.6530028526 4.8651444854 H -14.8954573492 0.5181763452 5.5120101345 23 # ORCA AIMD Position Step 550, t=550.00 fs, E_Pot=-756.26125019 Hartree Al -1.1200244187 0.5783363399 -0.9807161502 O -1.6537103431 2.4461636782 -0.4777296455 H -1.0916629930 3.2267518867 -0.2374466044 H -2.4683942556 2.5631957870 0.0716519691 O 0.7165425435 1.3713697763 -1.0963796991 H 1.1609289616 1.6431939656 -1.9264591802 H 1.3156744109 1.5803163954 -0.3448719366 O -2.6707629328 -0.1040158832 -0.6810351291 H -3.5738909108 0.2257007800 -0.8044447214 H -14.6737866160 0.7675400872 3.8417557299 O -0.4269838595 -1.0691507041 -1.7796318932 H 0.4545634753 -1.4824577194 -1.9080037288 H -1.1216280356 -1.7654236970 -1.8484907866 O -1.2516843977 1.1942563976 -2.8606322147 H -1.2552356124 0.4654907780 -3.5155588358 H -1.8116004607 1.9207001530 -3.2021816725 O -0.6367314120 0.1283173175 0.8393606745 H 0.1446273214 -0.2348919883 1.3242820734 H -1.4767814802 -0.3036224693 1.1540946992 N -14.2262281700 0.7100561901 4.7482588696 H -13.4864428742 0.0051008214 4.7732848134 H -13.7361639837 1.6458954600 4.8662899891 H -14.9185176399 0.5246214270 5.5096935231 23 # ORCA AIMD Position Step 551, t=551.00 fs, E_Pot=-756.26110137 Hartree Al -1.1151522905 0.5783211749 -0.9817986724 O -1.6532035684 2.4505330809 -0.4794634781 H -1.0768279543 3.2321904930 -0.2463589072 H -2.4655935972 2.5808132709 0.0711260802 O 0.7181629271 1.3698497349 -1.0968897923 H 1.1651066959 1.6481995569 -1.9289756036 H 1.3214610001 1.5774875555 -0.3432507908 O -2.6666651540 -0.1051855060 -0.6847963734 H -3.5720805967 0.2389963603 -0.8014966855 H -14.7105723510 0.7692070837 3.8599051580 O -0.4247247002 -1.0705829895 -1.7815900896 H 0.4621807682 -1.4833256894 -1.9013297583 H -1.1162899521 -1.7645438483 -1.8582971464 O -1.2476462993 1.1940326167 -2.8615844000 H -1.2560751286 0.4674790353 -3.5192050091 H -1.8085931730 1.9193212369 -3.1985477548 O -0.6333913733 0.1277993425 0.8383428868 H 0.1542121956 -0.2353067497 1.3131931429 H -1.4705876344 -0.3063686507 1.1601736464 N -14.2479972969 0.7097711369 4.7608751536 H -13.5259705007 0.0094845290 4.7788192851 H -13.7827553163 1.6330012658 4.8705208096 H -14.9405025728 0.5329614927 5.5058620732 23 # ORCA AIMD Position Step 552, t=552.00 fs, E_Pot=-756.26111315 Hartree Al -1.1102225821 0.5785639376 -0.9829477246 O -1.6526510802 2.4553492193 -0.4808713378 H -1.0644983862 3.2321766913 -0.2580669396 H -2.4613550741 2.5966327614 0.0680150852 O 0.7199114912 1.3682936259 -1.0973096910 H 1.1687854406 1.6533574228 -1.9308611548 H 1.3263884460 1.5744196530 -0.3441322176 O -2.6627528059 -0.1063635399 -0.6884879847 H -3.5681673475 0.2499516511 -0.7990107749 H -14.7527156177 0.7672798560 3.8686916826 O -0.4223839182 -1.0720459971 -1.7835963335 H 0.4682360695 -1.4835931851 -1.8942064771 H -1.1116152607 -1.7654336633 -1.8675375284 O -1.2434323053 1.1936605316 -2.8624521604 H -1.2576200759 0.4698510656 -3.5250705349 H -1.8072456852 1.9198953972 -3.1954932486 O -0.6300165632 0.1271298417 0.8375183414 H 0.1600391806 -0.2356290373 1.3012704774 H -1.4615000807 -0.3087766035 1.1669447072 N -14.2698029389 0.7104478752 4.7737560304 H -13.5572793815 0.0025858837 4.7832490931 H -13.8301973425 1.6209529617 4.8789459844 H -14.9642002836 0.5419518178 5.5046983194 23 # ORCA AIMD Position Step 553, t=553.00 fs, E_Pot=-756.26169831 Hartree Al -1.1052691181 0.5790524879 -0.9841582713 O -1.6519524921 2.4605931219 -0.4820132447 H -1.0552594569 3.2266103022 -0.2723796490 H -2.4563835299 2.6108436346 0.0629713486 O 0.7218759951 1.3667517172 -1.0977019895 H 1.1710830660 1.6580932763 -1.9308290863 H 1.3300726880 1.5709891133 -0.3477679300 O -2.6591120129 -0.1075040206 -0.6921252900 H -3.5606976908 0.2579522190 -0.7968266760 H -14.7972910633 0.7615665559 3.8723856482 O -0.4198769481 -1.0735200468 -1.7856464503 H 0.4719572724 -1.4830543588 -1.8866426808 H -1.1080352468 -1.7685177972 -1.8762203260 O -1.2390637808 1.1931469700 -2.8632856758 H -1.2597654561 0.4729124289 -3.5325940961 H -1.8072996744 1.9221651022 -3.1927815390 O -0.6266329401 0.1263560299 0.8368334279 H 0.1632701244 -0.2363835066 1.2893548822 H -1.4500192814 -0.3109962706 1.1743735105 N -14.2920961907 0.7116418400 4.7862721162 H -13.5796803986 -0.0155976120 4.7868589297 H -13.8735623682 1.6173949135 4.8923118884 H -14.9919085365 0.5503188757 5.5096562458 23 # ORCA AIMD Position Step 554, t=554.00 fs, E_Pot=-756.26246044 Hartree Al -1.1003337385 0.5797677069 -0.9854266081 O -1.6510658005 2.4660968329 -0.4830150155 H -1.0481352303 3.2175226211 -0.2884824500 H -2.4520122049 2.6238333605 0.0570999321 O 0.7240660451 1.3652423741 -1.0981355644 H 1.1715654531 1.6621038142 -1.9285267040 H 1.3328961004 1.5673204359 -0.3533655344 O -2.6557050508 -0.1085974786 -0.6957106011 H -3.5500674296 0.2630696982 -0.7950026481 H -14.8405691507 0.7522449844 3.8765000396 O -0.4172278283 -1.0750053408 -1.7877318558 H 0.4735735577 -1.4819412405 -1.8787816871 H -1.1052605071 -1.7734222502 -1.8842516613 O -1.2346045789 1.1925407423 -2.8641698515 H -1.2623727633 0.4771067254 -3.5410049037 H -1.8078755202 1.9250955720 -3.1898139150 O -0.6232748805 0.1255587999 0.8362031454 H 0.1658921582 -0.2383429653 1.2786043624 H -1.4373481567 -0.3134431061 1.1826222034 N -14.3150638414 0.7127166264 4.7979049308 H -13.5971105155 -0.0401358166 4.7900752858 H -13.9095141791 1.6269783668 4.9105899246 H -15.0240326014 0.5571463767 5.5219719456 23 # ORCA AIMD Position Step 555, t=555.00 fs, E_Pot=-756.26253993 Hartree Al -1.0954596628 0.5806865164 -0.9867484743 O -1.6500247124 2.4715870396 -0.4840293306 H -1.0409261179 3.2084830785 -0.3051748770 H -2.4495903329 2.6361076437 0.0515523239 O 0.7264192854 1.3637505015 -1.0986585226 H 1.1703583959 1.6654514749 -1.9247003516 H 1.3358166492 1.5637118969 -0.3593665528 O -2.6523806019 -0.1096780694 -0.6992358451 H -3.5384539218 0.2661066009 -0.7937782874 H -14.8793269442 0.7399463878 3.8855213301 O -0.4145527076 -1.0765158814 -1.7898430078 H 0.4742171274 -1.4808637932 -1.8708491886 H -1.1024427107 -1.7791405129 -1.8914524691 O -1.2301344060 1.1919133645 -2.8651931468 H -1.2652713633 0.4827622898 -3.5495662164 H -1.8078831079 1.9274183233 -3.1858816299 O -0.6199599666 0.1248179448 0.8355477082 H 0.1698735010 -0.2421751119 1.2700069259 H -1.4249416740 -0.3165944025 1.1919144917 N -14.3386684087 0.7132706061 4.8084628316 H -13.6153259975 -0.0639064323 4.7935131572 H -13.9378803135 1.6479010372 4.9327169028 H -15.0585745584 0.5620640763 5.5401996802 23 # ORCA AIMD Position Step 556, t=556.00 fs, E_Pot=-756.26180955 Hartree Al -1.0906894728 0.5817823479 -0.9881183808 O -1.6489182412 2.4767875095 -0.4851809577 H -1.0312771426 3.2031833391 -0.3212794046 H -2.4497395417 2.6481432217 0.0470394789 O 0.7288380166 1.3622393071 -1.0992737659 H 1.1680578218 1.6685193095 -1.9209451833 H 1.3398900864 1.5604773230 -0.3641029152 O -2.6489357641 -0.1107998086 -0.7026919171 H -3.5287750073 0.2682210230 -0.7934459586 H -14.9117382456 0.7256625555 3.9015880032 O -0.4119954084 -1.0780668700 -1.7919729587 H 0.4753903978 -1.4805624632 -1.8630734095 H -1.0986412083 -1.7845132046 -1.8976157222 O -1.2257144699 1.1913324183 -2.8664164623 H -1.2682707500 0.4898696722 -3.5578051878 H -1.8065219796 1.9282760066 -3.1804550097 O -0.6166596134 0.1241694138 0.8348386677 H 0.1761821972 -0.2480401736 1.2638791318 H -1.4139578844 -0.3207278556 1.2023131906 N -14.3627880727 0.7133269709 4.8181097982 H -13.6388964348 -0.0808591506 4.7978748490 H -13.9611728676 1.6727218590 4.9567794963 H -15.0919999283 0.5651480539 5.5611462070 23 # ORCA AIMD Position Step 557, t=557.00 fs, E_Pot=-756.26120407 Hartree Al -1.0860604851 0.5830293080 -0.9895290176 O -1.6478224533 2.4815381376 -0.4865250738 H -1.0181690805 3.2036562140 -0.3360601131 H -2.4519561290 2.6602769794 0.0435748134 O 0.7312440657 1.3606732700 -1.0999333363 H 1.1654253039 1.6718150253 -1.9190568299 H 1.3457117983 1.5577712278 -0.3665439572 O -2.6452118789 -0.1120041049 -0.7060763441 H -3.5232566212 0.2703427406 -0.7942096882 H -14.9376706567 0.7105661212 3.9242076119 O -0.4096525749 -1.0796655016 -1.7941178634 H 0.4782353837 -1.4815776517 -1.8556100025 H -1.0932862961 -1.7887226891 -1.9025861138 O -1.2213668279 1.1908403974 -2.8678575301 H -1.2711795099 0.4980243963 -3.5656049306 H -1.8035908554 1.9276074953 -3.1733435023 O -0.6133001274 0.1235803486 0.8341208897 H 0.1843466895 -0.2554229135 1.2597007673 H -1.4048080745 -0.3257004368 1.2135322823 N -14.3873153569 0.7131607326 4.8272457443 H -13.6699860703 -0.0875320227 4.8038044545 H -13.9826253851 1.6927355396 4.9805825047 H -15.1207718316 0.5666461212 5.5814031992 23 # ORCA AIMD Position Step 558, t=558.00 fs, E_Pot=-756.26128642 Hartree Al -1.0816068950 0.5844026760 -0.9909701708 O -1.6467299449 2.4858596293 -0.4880431554 H -1.0028775034 3.2092500181 -0.3493750366 H -2.4547916311 2.6726602945 0.0405789120 O 0.7336242358 1.3590425346 -1.1005599641 H 1.1630023823 1.6756903555 -1.9202269951 H 1.3530713711 1.5554953818 -0.3667562405 O -2.6411780433 -0.1132848204 -0.7093976587 H -3.5221523255 0.2726086708 -0.7960740648 H -14.9586991319 0.6958539753 3.9503837344 O -0.4075199644 -1.0813080201 -1.7962747130 H 0.4829343280 -1.4839854646 -1.8485156191 H -1.0864572639 -1.7915968381 -1.9063109129 O -1.2170712996 1.1904459518 -2.8694924312 H -1.2738258064 0.5065164966 -3.5731557933 H -1.7995511407 1.9262001373 -3.1647202191 O -0.6097925079 0.1229579032 0.8334996547 H 0.1928123889 -0.2633084434 1.2563790653 H -1.3970836836 -0.3309089843 1.2248827647 N -14.4121743327 0.7130979269 4.8363725105 H -13.7081379445 -0.0834207557 4.8117996289 H -14.0047034134 1.7015143646 5.0021749338 H -15.1425653856 0.5667533126 5.5985382549 23 # ORCA AIMD Position Step 559, t=559.00 fs, E_Pot=-756.26165649 Hartree Al -1.0773590010 0.5858793499 -0.9924308706 O -1.6455423860 2.4899103644 -0.4896787396 H -0.9884634091 3.2172593483 -0.3614644214 H -2.4565043383 2.6852958727 0.0372644467 O 0.7360419499 1.3573753117 -1.1010886151 H 1.1608199989 1.6801036451 -1.9244407851 H 1.3610172062 1.5533382595 -0.3658326970 O -2.6369404223 -0.1145831421 -0.7126730032 H -3.5236260971 0.2742812320 -0.7988490763 H -14.9777872321 0.6826095833 3.9752411286 O -0.4054880911 -1.0829789868 -1.7984375630 H 0.4886371281 -1.4873693343 -1.8417794598 H -1.0788976809 -1.7936454389 -1.9088515864 O -1.2127795186 1.1901280464 -2.8712721569 H -1.2760718096 0.5145599369 -3.5807752161 H -1.7953164821 1.9253889943 -3.1550137755 O -0.6060696583 0.1221868591 0.8330999667 H 0.1998296569 -0.2705928341 1.2527569754 H -1.3898944541 -0.3354780758 1.2354230513 N -14.4373207599 0.7134385278 4.8459850718 H -13.7503712520 -0.0709576600 4.8221684860 H -14.0285985364 1.6961927127 5.0201424696 H -15.1568300580 0.5655158367 5.6116593477 23 # ORCA AIMD Position Step 560, t=560.00 fs, E_Pot=-756.26184730 Hartree Al -1.0733379090 0.5874399092 -0.9939000014 O -1.6441217990 2.4938782527 -0.4913808325 H -0.9782669294 3.2245521913 -0.3726420674 H -2.4557462518 2.6981255573 0.0330122180 O 0.7386079162 1.3557287677 -1.1015032895 H 1.1583995090 1.6846033353 -1.9304816721 H 1.3683323942 1.5509315127 -0.3653002784 O -2.6326742803 -0.1158199665 -0.7159219019 H -3.5248792749 0.2742313087 -0.8022605491 H -14.9983475778 0.6716817738 3.9935958262 O -0.4033876268 -1.0846545907 -1.8005968642 H 0.4938903861 -1.4910211604 -1.8353615963 H -1.0717336314 -1.7958000790 -1.9103512367 O -1.2084393796 1.1898535551 -2.8731495586 H -1.2778296854 0.5215740717 -3.5886862118 H -1.7918351794 1.9264904968 -3.1446969129 O -0.6021091408 0.1211731640 0.8330186427 H 0.2042925338 -0.2764914482 1.2480503178 H -1.3823529235 -0.3385546799 1.2442522495 N -14.4627859047 0.7144188069 4.8564334266 H -13.7915586708 -0.0552044460 4.8349904605 H -14.0540933186 1.6778359483 5.0338048311 H -15.1649864012 0.5627984734 5.6216538800 23 # ORCA AIMD Position Step 561, t=561.00 fs, E_Pot=-756.26189951 Hartree Al -1.0695613950 0.5890631341 -0.9953685773 O -1.6423502464 2.4978840746 -0.4931368034 H -0.9744217434 3.2290996113 -0.3830635389 H -2.4520904070 2.7110999058 0.0276732481 O 0.7414244418 1.3541647151 -1.1018440012 H 1.1550573538 1.6885256383 -1.9365385036 H 1.3741098845 1.5480322923 -0.3663926373 O -2.6285243892 -0.1169262072 -0.7191602826 H -3.5235401695 0.2715182486 -0.8060741119 H -15.0226475231 0.6636720824 4.0024222609 O -0.4010637986 -1.0863110526 -1.8027411731 H 0.4974053593 -1.4942912803 -1.8292552324 H -1.0660280812 -1.7989373446 -1.9109476992 O -1.2040241363 1.1896074210 -2.8751026874 H -1.2790593625 0.5273606744 -3.5968492409 H -1.7895999989 1.9301547758 -3.1340945471 O -0.5979318534 0.1198804629 0.8332907354 H 0.2062701937 -0.2808038815 1.2421248562 H -1.3740988970 -0.3396276409 1.2507871965 N -14.4887235215 0.7161061087 4.8677562780 H -13.8257947318 -0.0424118637 4.8500907656 H -14.0795278358 1.6514463721 5.0433377362 H -15.1701664688 0.5583121388 5.6309958396 23 # ORCA AIMD Position Step 562, t=562.00 fs, E_Pot=-756.26200793 Hartree Al -1.0660421646 0.5907264386 -0.9968300377 O -1.6401700768 2.5019336801 -0.4949764982 H -0.9771214913 3.2306904828 -0.3926908097 H -2.4461229410 2.7242101136 0.0216019121 O 0.7445364350 1.3527232995 -1.1021858718 H 1.1502892475 1.6913027932 -1.9410301531 H 1.3781380894 1.5446316347 -0.3695557657 O -2.6245369425 -0.1178726592 -0.7223947011 H -3.5187688859 0.2658586190 -0.8101897755 H -15.0506615357 0.6589996500 4.0025596071 O -0.3984442470 -1.0879379915 -1.8048609682 H 0.4986512054 -1.4968623153 -1.8234955816 H -1.0623078163 -1.8033777816 -1.9106948139 O -1.1995498522 1.1894126769 -2.8771416307 H -1.2797664057 0.5321344919 -3.6049305550 H -1.7883746651 1.9360102086 -3.1232952553 O -0.5935893804 0.1183413728 0.8338788295 H 0.2069992385 -0.2839424666 1.2354824260 H -1.3655035066 -0.3386796781 1.2549340365 N -14.5153539959 0.7182227466 4.8796054972 H -13.8489304831 -0.0372205602 4.8670485912 H -14.1019388275 1.6254316230 5.0497721631 H -15.1764578807 0.5517285281 5.6430790134 23 # ORCA AIMD Position Step 563, t=563.00 fs, E_Pot=-756.26238500 Hartree Al -1.0627891819 0.5924039956 -0.9982806904 O -1.6376039840 2.5059152561 -0.4969598719 H -0.9845324408 3.2310099330 -0.4013400230 H -2.4392206356 2.7374567686 0.0155180900 O 0.7479081294 1.3514071717 -1.1026082198 H 1.1440428978 1.6927073975 -1.9432323520 H 1.3809968707 1.5409709782 -0.3743105255 O -2.6206399503 -0.1186757248 -0.7256204134 H -3.5115592815 0.2577389022 -0.8146685743 H -15.0803362566 0.6579214600 3.9982142379 O -0.3955666068 -1.0895449359 -1.8069510362 H 0.4980818013 -1.4988623922 -1.8181475036 H -1.0603598621 -1.8086608405 -1.9095319502 O -1.1950694440 1.1893295396 -2.8792947627 H -1.2799953619 0.5363825964 -3.6124219700 H -1.7873031355 1.9428148351 -3.1122387460 O -0.5891405928 0.1166455251 0.8346875393 H 0.2084316925 -0.2867470738 1.2290365883 H -1.3575955440 -0.3361764640 1.2570887771 N -14.5428003758 0.7201040445 4.8914049907 H -13.8610252015 -0.0399327039 4.8852454037 H -14.1179755667 1.6091759681 5.0545972764 H -15.1874909995 0.5429437416 5.6608297678 23 # ORCA AIMD Position Step 564, t=564.00 fs, E_Pot=-756.26313574 Hartree Al -1.0598068590 0.5940702676 -0.9997156201 O -1.6347543116 2.5096387188 -0.4991494807 H -0.9933849898 3.2330710727 -0.4087900460 H -2.4329663693 2.7507438192 0.0101620495 O 0.7514315676 1.3501795451 -1.1031649931 H 1.1367957937 1.6929582142 -1.9435258619 H 1.3838480496 1.5374664558 -0.3794858732 O -2.6166715044 -0.1193882566 -0.7288228405 H -3.5043528836 0.2482304863 -0.8197053584 H -15.1089573034 0.6604398719 3.9947378559 O -0.3925587112 -1.0911537070 -1.8090106417 H 0.4969803585 -1.5008069025 -1.8132788763 H -1.0593964461 -1.8137310027 -1.9073213583 O -1.1906461572 1.1894343060 -2.8815841393 H -1.2798291128 0.5406130622 -3.6188721242 H -1.7853424795 1.9490330003 -3.1008919864 O -0.5846229534 0.1149028348 0.8355990519 H 0.2123773164 -0.2900977718 1.2237053271 H -1.3516686795 -0.3328635333 1.2579537674 N -14.5709460590 0.7210325661 4.9026851874 H -13.8663334620 -0.0465944604 4.9039136672 H -14.1259951390 1.6082220039 5.0588946983 H -15.2049060222 0.5324279541 5.6850709447 23 # ORCA AIMD Position Step 565, t=565.00 fs, E_Pot=-756.26362939 Hartree Al -1.0570930176 0.5957004768 -1.0011302937 O -1.6317611829 2.5129258805 -0.5015796720 H -1.0002746718 3.2399087505 -0.4149280278 H -2.4285270212 2.7637657903 0.0059517493 O 0.7549651340 1.3489782308 -1.1038606600 H 1.1294372383 1.6926539821 -1.9432185190 H 1.3879511894 1.5345576923 -0.3837819035 O -2.6124560828 -0.1200698166 -0.7319829643 H -3.4998749346 0.2384928100 -0.8255298295 H -15.1344874987 0.6662095010 3.9964117312 O -0.3895749017 -1.0927849641 -1.8110399985 H 0.4968580280 -1.5033385995 -1.8089389133 H -1.0584738089 -1.8174119779 -1.9039279291 O -1.1863240809 1.1897909757 -2.8840035727 H -1.2793826006 0.5451518812 -3.6240673567 H -1.7817418902 1.9534840452 -3.0894073374 O -0.5800287769 0.1131966696 0.8365211533 H 0.2195739917 -0.2944755080 1.2199820457 H -1.3487236222 -0.3294626766 1.2582317612 N -14.5994157172 0.7207139244 4.9133431156 H -13.8708352332 -0.0517780108 4.9221993845 H -14.1280810235 1.6203444119 5.0626748531 H -15.2277245299 0.5214153365 5.7137218688 23 # ORCA AIMD Position Step 566, t=566.00 fs, E_Pot=-756.26331738 Hartree Al -1.0546368917 0.5972744919 -1.0025189837 O -1.6287252534 2.5157255368 -0.5042342033 H -1.0033450073 3.2528196464 -0.4198987305 H -2.4261768410 2.7759474064 0.0027435551 O 0.7583900583 1.3477402958 -1.1046459255 H 1.1229768209 1.6925421328 -1.9439611230 H 1.3940933598 1.5325367966 -0.3864339213 O -2.6078994156 -0.1207524993 -0.7350869391 H -3.4996541118 0.2291767586 -0.8322699755 H -15.1561852437 0.6745470395 4.0053536913 O -0.3867214385 -1.0944476200 -1.8130375079 H 0.4987414992 -1.5069077495 -1.8051529643 H -1.0569446787 -1.8189215935 -1.8992911894 O -1.1821060156 1.1904297231 -2.8865110513 H -1.2787980367 0.5500264093 -3.6281372717 H -1.7763722359 1.9558020301 -3.0781713581 O -0.5753081808 0.1115495589 0.8374191209 H 0.2292417337 -0.2997346373 1.2177413853 H -1.3489372070 -0.3263648157 1.2583141452 N -14.6277048018 0.7193419175 4.9236267512 H -13.8797660565 -0.0512011098 4.9392541531 H -14.1293595652 1.6375216634 5.0652700830 H -15.2532532118 0.5116361038 5.7426985681 23 # ORCA AIMD Position Step 567, t=567.00 fs, E_Pot=-756.26259840 Hartree Al -1.0524176451 0.5987790360 -1.0038748211 O -1.6256507384 2.5181745124 -0.5070476934 H -1.0031883068 3.2703444244 -0.4241401927 H -2.4252840885 2.7865015097 -0.0001274226 O 0.7616587611 1.3464293543 -1.1054424816 H 1.1181777546 1.6931847680 -1.9469309639 H 1.4022135750 1.5314420978 -0.3876386608 O -2.6030487392 -0.1214221254 -0.7381332566 H -3.5030802057 0.2200926142 -0.8398499750 H -15.1747206623 0.6845385743 4.0212306907 O -0.3840046560 -1.0961356692 -1.8149976059 H 0.5026397008 -1.5115243679 -1.8019355405 H -1.0547363624 -1.8181856413 -1.8934551869 O -1.1779486599 1.1913384401 -2.8890359735 H -1.2782325647 0.5549892424 -3.6315101740 H -1.7697941697 1.9565521475 -3.0677567594 O -0.5704012269 0.1099228445 0.8383152241 H 0.2394311099 -0.3052382986 1.2163968743 H -1.3514718863 -0.3234988667 1.2581377797 N -14.6553511983 0.7173389607 4.9339632732 H -13.8963205519 -0.0429093011 4.9543375021 H -14.1353913499 1.6511487756 5.0661755358 H -15.2786174351 0.5047846441 5.7677021052 23 # ORCA AIMD Position Step 568, t=568.00 fs, E_Pot=-756.26220903 Hartree Al -1.0504070379 0.6002065831 -1.0051913252 O -1.6224607898 2.5205439405 -0.5099313097 H -1.0021725165 3.2889473572 -0.4282481924 H -2.4247465971 2.7945901430 -0.0035520082 O 0.7648075549 1.3450519997 -1.1061883445 H 1.1152854532 1.6946809251 -1.9521772947 H 1.4114508442 1.5310759106 -0.3884740152 O -2.5980722680 -0.1220275641 -0.7411316258 H -3.5077004703 0.2103907101 -0.8479982885 H -15.1919944975 0.6951800540 4.0414769330 O -0.3813299708 -1.0978269332 -1.8169098899 H 0.5075551248 -1.5167532146 -1.7993102391 H -1.0523829439 -1.8158622060 -1.8865514047 O -1.1737776926 1.1924695580 -2.8914969611 H -1.2778372075 0.5596643862 -3.6347381831 H -1.7630524095 1.9569761358 -3.0588090882 O -0.5652771316 0.1082505895 0.8392578982 H 0.2479439677 -0.3102588941 1.2152910553 H -1.3547865306 -0.3204678603 1.2573066383 N -14.6820328205 0.7151501593 4.9447989505 H -13.9212196630 -0.0274908608 4.9668946409 H -14.1502207859 1.6554059233 5.0654678023 H -15.3018679285 0.5020872315 5.7856835313 23 # ORCA AIMD Position Step 569, t=569.00 fs, E_Pot=-756.26253502 Hartree Al -1.0485716625 0.6015536254 -1.0064624894 O -1.6190586168 2.5231126714 -0.5128071440 H -1.0028827191 3.3047883186 -0.4327691714 H -2.4235935525 2.7995232508 -0.0082740817 O 0.7679280523 1.3436536950 -1.1068764491 H 1.1140058122 1.6966177040 -1.9585468574 H 1.4205937542 1.5311319599 -0.3903409302 O -2.5931722930 -0.1225144439 -0.7440938757 H -3.5106096060 0.1991261645 -0.8563745567 H -15.2106058993 0.7055046817 4.0621588894 O -0.3785515329 -1.0994855031 -1.8187604614 H 0.5119967851 -1.5219395938 -1.7973159903 H -1.0507753243 -1.8130520218 -1.8787497331 O -1.1695186245 1.1937631717 -2.8938246609 H -1.2777300826 0.5637373219 -3.6382660194 H -1.7572436134 1.9584238025 -3.0518999220 O -0.5599578920 0.1064828370 0.8402803852 H 0.2532429741 -0.3143731213 1.2140589362 H -1.3572129167 -0.3168248029 1.2553723966 N -14.7076151271 0.7131719012 4.9564703396 H -13.9526133742 -0.0079775748 4.9766037959 H -14.1756534656 1.6482476486 5.0638155126 H -15.3224627302 0.5040796448 5.7956172564 23 # ORCA AIMD Position Step 570, t=570.00 fs, E_Pot=-756.26328011 Hartree Al -1.0468761509 0.6028181992 -1.0076841745 O -1.6153774848 2.5260581578 -0.5156336685 H -1.0068556966 3.3152856392 -0.4380516742 H -2.4214641897 2.8009167678 -0.0146051179 O 0.7711165124 1.3422962719 -1.1075589641 H 1.1137342199 1.6982855363 -1.9642538064 H 1.4286315282 1.5313436251 -0.3943069147 O -2.5884934925 -0.1228534721 -0.7470243708 H -3.5098613341 0.1857591350 -0.8647206824 H -15.2329954523 0.7146657013 4.0794686709 O -0.3755457309 -1.1010710631 -1.8205353459 H 0.5147049549 -1.5265380274 -1.7959954762 H -1.0507279526 -1.8108057950 -1.8702007816 O -1.1651310454 1.1951782436 -2.8959810271 H -1.2779701211 0.5671163395 -3.6422399357 H -1.7530125142 1.9616854368 -3.0473947497 O -0.5545160853 0.1046183628 0.8413704967 H 0.2549993304 -0.3176938496 1.2128227597 H -1.3575588303 -0.3123525695 1.2521284079 N -14.7321916547 0.7117204115 4.9690832746 H -13.9863221552 0.0105445952 4.9833929497 H -14.2111164121 1.6314361166 5.0623487221 H -15.3413425873 0.5105393334 5.7987510675 23 # ORCA AIMD Position Step 571, t=571.00 fs, E_Pot=-756.26366994 Hartree Al -1.0452833733 0.6039995524 -1.0088558416 O -1.6114037985 2.5294007362 -0.5184159035 H -1.0140107001 3.3199485462 -0.4441893096 H -2.4187948375 2.7987617350 -0.0223233330 O 0.7744283191 1.3410297365 -1.1083222455 H 1.1138802517 1.6990175803 -1.9677319678 H 1.4351585334 1.5315891429 -0.4006480991 O -2.5840663348 -0.1230546429 -0.7499139273 H -3.5053364387 0.1703889309 -0.8729780590 H -15.2604385676 0.7219520963 4.0915168284 O -0.3722743931 -1.1025541578 -1.8222241299 H 0.5152110458 -1.5303704931 -1.7953731638 H -1.0525238619 -1.8096215707 -1.8609983603 O -1.1606286812 1.1967159800 -2.8979672920 H -1.2785402490 0.5699828909 -3.6464422350 H -1.7502299201 1.9665668144 -3.0453858330 O -0.5490532113 0.1027149272 0.8424610869 H 0.2541535984 -0.3208833516 1.2121813483 H -1.3554909807 -0.3072195289 1.2477848079 N -14.7560907318 0.7109427516 4.9824160469 H -14.0170462751 0.0221913295 4.9874034924 H -14.2536498399 1.6104635834 5.0624838331 H -15.3607455351 0.5205275012 5.7984157101 23 # ORCA AIMD Position Step 572, t=572.00 fs, E_Pot=-756.26343640 Hartree Al -1.0437607339 0.6050959180 -1.0099793727 O -1.6071832483 2.5330004111 -0.5211997777 H -1.0226786640 3.3205089322 -0.4510287515 H -2.4166521835 2.7933722052 -0.0307861904 O 0.7778560451 1.3398719986 -1.1092522955 H 1.1141260418 1.6984752476 -1.9683240208 H 1.4405128266 1.5319264650 -0.4087207364 O -2.5798008460 -0.1231577639 -0.7527414475 H -3.4986975728 0.1536520583 -0.8813117808 H -15.2925245388 0.7267752987 4.0992410088 O -0.3688066412 -1.1039244185 -1.8238217599 H 0.5140391694 -1.5337255406 -1.7954418830 H -1.0557257180 -1.8092307382 -1.8511817728 O -1.1560710450 1.1984198979 -2.8998169497 H -1.2793509186 0.5726929406 -3.6504004165 H -1.7480754353 1.9720058794 -3.0457264272 O -0.5436644087 0.1008753551 0.8434438146 H 0.2524935668 -0.3249431828 1.2130100384 H -1.3516075374 -0.3019748118 1.2429614531 N -14.7797650385 0.7106752405 4.9959438623 H -14.0408576152 0.0226856053 4.9889386639 H -14.2982602727 1.5939316191 5.0656551493 H -15.3836394748 0.5325834065 5.7991952470 23 # ORCA AIMD Position Step 573, t=573.00 fs, E_Pot=-756.26353644 Hartree Al -1.0422739481 0.6061074698 -1.0110603304 O -1.6028168327 2.5365988841 -0.5240515204 H -1.0301355577 3.3203880655 -0.4582273368 H -2.4162659862 2.7852559334 -0.0392120220 O 0.7813352793 1.3388040698 -1.1104013974 H 1.1145324332 1.6967719989 -1.9665608365 H 1.4455723785 1.5325394220 -0.4172190724 O -2.5755333541 -0.1232197327 -0.7554762111 H -3.4927546635 0.1364516389 -0.8900638964 H -15.3275425017 0.7287072661 4.1056423240 O -0.3652941040 -1.1051873208 -1.8253259315 H 0.5124488034 -1.5372386673 -1.7961619890 H -1.0593185246 -1.8087681380 -1.8407796424 O -1.1515370187 1.2003519348 -2.9015770641 H -1.2802533366 0.5756065446 -3.6535739983 H -1.7454437871 1.9766195154 -3.0481299424 O -0.5384012349 0.0992103710 0.8442040539 H 0.2517946393 -0.3307884950 1.2160753046 H -1.3471605843 -0.2973879170 1.2385288057 N -14.8035530018 0.7104325002 5.0090437843 H -14.0577788728 0.0118482487 4.9885112804 H -14.3395045743 1.5907665641 5.0729004837 H -15.4125421515 0.5451322841 5.8052335128 23 # ORCA AIMD Position Step 574, t=574.00 fs, E_Pot=-756.26479210 Hartree Al -1.0407890132 0.6070374210 -1.0121043662 O -1.5984322111 2.5399143557 -0.5270270749 H -1.0337323447 3.3233045063 -0.4653602558 H -2.4183865598 2.7749564059 -0.0470424567 O 0.7847745256 1.3377814303 -1.1117669995 H 1.1154875384 1.6944192040 -1.9639888724 H 1.4513160572 1.5336219196 -0.4246794543 O -2.5711201257 -0.1232879740 -0.7580872361 H -3.4900418674 0.1195221002 -0.8995747477 H -15.3633306428 0.7275652584 4.1141748021 O -0.3619074834 -1.1063514208 -1.8267336121 H 0.5118588613 -1.5416154402 -1.7974788204 H -1.0621622528 -1.8072512754 -1.8298555776 O -1.1470939798 1.2025610415 -2.9032878055 H -1.2810676541 0.5788952984 -3.6555733526 H -1.7414496300 1.9793753439 -3.0522756358 O -0.5332523507 0.0977929682 0.8446640276 H 0.2529141802 -0.3387823272 1.2216324085 H -1.3434918087 -0.2941682257 1.2353076219 N -14.8275048403 0.7097266771 5.0212665160 H -14.0717783257 -0.0062930481 4.9869629556 H -14.3742712215 1.6051123179 5.0844541566 H -15.4480462928 0.5569647946 5.8182373800 23 # ORCA AIMD Position Step 575, t=575.00 fs, E_Pot=-756.26609272 Hartree Al -1.0392720104 0.6078928741 -1.0131158213 O -1.5941250600 2.5427680947 -0.5301471210 H -1.0323240166 3.3313394169 -0.4720548373 H -2.4228215573 2.7629706986 -0.0541863604 O 0.7881008228 1.3367579938 -1.1132908950 H 1.1175055641 1.6920945653 -1.9625627887 H 1.4582814698 1.5352333080 -0.4300917390 O -2.5665340529 -0.1233794877 -0.7605555974 H -3.4913460692 0.1030769042 -0.9099598827 H -15.3980451902 0.7234637075 4.1273571712 O -0.3587625424 -1.1074204560 -1.8280389892 H 0.5131311289 -1.5472741614 -1.7993460726 H -1.0634686669 -1.8040680714 -1.8185236992 O -1.1427760361 1.2050597560 -2.9049688384 H -1.2816096138 0.5824313606 -3.6562948444 H -1.7357805577 1.9800563752 -3.0578848837 O -0.5281586100 0.0966248550 0.8448160054 H 0.2553581078 -0.3484924140 1.2292171356 H -1.3413833679 -0.2926632608 1.2337455281 N -14.8514227245 0.7084659253 5.0325065784 H -14.0882586576 -0.0258407916 4.9854295428 H -14.4035213739 1.6328424248 5.0996417579 H -15.4880720184 0.5674743049 5.8365553301 23 # ORCA AIMD Position Step 576, t=576.00 fs, E_Pot=-756.26600545 Hartree Al -1.0376872630 0.6086867254 -1.0140978339 O -1.5899069633 2.5451652026 -0.5333943817 H -1.0270753351 3.3436881824 -0.4780754774 H -2.4284154712 2.7497512528 -0.0610271040 O 0.7913025480 1.3357122678 -1.1148891204 H 1.1209371028 1.6902992949 -1.9637739884 H 1.4662150634 1.5372069026 -0.4333133654 O -2.5618953969 -0.1234804567 -0.7628833809 H -3.4951856841 0.0867748928 -0.9210002872 H -15.4306586250 0.7167933269 4.1460406834 O -0.3558698928 -1.1083920166 -1.8292350489 H 0.5161130572 -1.5541071182 -1.8017442240 H -1.0631036744 -1.7992627397 -1.8069199846 O -1.1385738338 1.2078182583 -2.9066176232 H -1.2817107921 0.5857936429 -3.6559363362 H -1.7287899905 1.9793762663 -3.0647610878 O -0.5230557959 0.0956340593 0.8447253444 H 0.2576190882 -0.3588534463 1.2377886721 H -1.3406523875 -0.2926801227 1.2337273902 N -14.8750784715 0.7069627409 5.0429818881 H -14.1115152550 -0.0415998909 4.9851148371 H -14.4308162674 1.6642119731 5.1171912371 H -15.5286767471 0.5764802980 5.8562503688 23 # ORCA AIMD Position Step 577, t=577.00 fs, E_Pot=-756.26490334 Hartree Al -1.0359972300 0.6094372655 -1.0150530106 O -1.5857098844 2.5472566426 -0.5367330133 H -1.0208712991 3.3572358759 -0.4833005465 H -2.4335182548 2.7357640658 -0.0681834601 O 0.7944429508 1.3346630796 -1.1165019168 H 1.1257236808 1.6890670466 -1.9679159714 H 1.4741452403 1.5391781033 -0.4350277690 O -2.5574096325 -0.1235648670 -0.7650897084 H -3.4987103800 0.0700262192 -0.9322450126 H -15.4611562094 0.7081468881 4.1692995316 O -0.3531367327 -1.1092568576 -1.8303167292 H 0.5197261079 -1.5615081342 -1.8046771335 H -1.0616117708 -1.7935326994 -1.7951585564 O -1.1344423188 1.2107754654 -2.9082177850 H -1.2812245891 0.5883889452 -3.6548864526 H -1.7213160477 1.9787195561 -3.0727904002 O -0.5179197048 0.0947069426 0.8445003016 H 0.2580511511 -0.3686349150 1.2461411384 H -1.3402500946 -0.2935470687 1.2346382854 N -14.8983871316 0.7056660008 5.0530893260 H -14.1435045101 -0.0504815356 4.9870580298 H -14.4596173582 1.6893951379 5.1356785542 H -15.5657117928 0.5838902155 5.8731517359 23 # ORCA AIMD Position Step 578, t=578.00 fs, E_Pot=-756.26426293 Hartree Al -1.0341664733 0.6101635978 -1.0159856796 O -1.5814364550 2.5492213661 -0.5401335480 H -1.0168489336 3.3683878895 -0.4876394845 H -2.4366728062 2.7215453297 -0.0761643152 O 0.7976330742 1.3336641913 -1.1181274417 H 1.1313655607 1.6879250797 -1.9739718180 H 1.4808189882 1.5407156467 -0.4363075422 O -2.5532690603 -0.1236125631 -0.7671971880 H -3.4991686332 0.0523618263 -0.9432264636 H -15.4904891908 0.6982318736 4.1946974997 O -0.3504180335 -1.1099976699 -1.8312825002 H 0.5225340385 -1.5686485454 -1.8081550352 H -1.0599776465 -1.7879623458 -1.7833068188 O -1.1303274804 1.2138620620 -2.9097529986 H -1.2800190301 0.5896561963 -3.6535254632 H -1.7142776390 1.9795734144 -3.0818953920 O -0.5127834172 0.0937357946 0.8442483591 H 0.2557012330 -0.3769162663 1.2533241522 H -1.3388399583 -0.2943941942 1.2356517027 N -14.9214262232 0.7049768465 5.0632564853 H -14.1836021201 -0.0518938356 4.9919994822 H -14.4918837183 1.7017337107 5.1538226949 H -15.5961503485 0.5894877094 5.8844446858 23 # ORCA AIMD Position Step 579, t=579.00 fs, E_Pot=-756.26484185 Hartree Al -1.0321635059 0.6108839783 -1.0169008569 O -1.5770115252 2.5511579695 -0.5435876883 H -1.0171253155 3.3747454530 -0.4909761324 H -2.4371165078 2.7077100789 -0.0851333710 O 0.8009807268 1.3327801920 -1.1198210438 H 1.1371211126 1.6861283482 -1.9801670471 H 1.4852521169 1.5414850527 -0.4380433728 O -2.5495678206 -0.1236227221 -0.7692149658 H -3.4952899659 0.0336774793 -0.9536961983 H -15.5201540476 0.6877883068 4.2190558311 O -0.3475944232 -1.1105946235 -1.8321335384 H 0.5234530809 -1.5748349203 -1.8121708021 H -1.0591434429 -1.7835457283 -1.7714043309 O -1.1262004181 1.2170279463 -2.9112224557 H -1.2779683086 0.5892589666 -3.6520431961 H -1.7082049023 1.9828571989 -3.0919354680 O -0.5077307176 0.0926579159 0.8440366335 H 0.2507613068 -0.3833762879 1.2589092521 H -1.3354386518 -0.2944617538 1.2360631385 N -14.9443999221 0.7051898077 5.0738150490 H -14.2287400303 -0.0477241042 5.0003044002 H -14.5277928619 1.6986749527 5.1706327075 H -15.6187629325 0.5928798032 5.8894201645 23 # ORCA AIMD Position Step 580, t=580.00 fs, E_Pot=-756.26584995 Hartree Al -1.0299622806 0.6116136925 -1.0178054864 O -1.5724094156 2.5530331962 -0.5471124228 H -1.0221665130 3.3759830330 -0.4931527386 H -2.4350164840 2.6949049636 -0.0948180539 O 0.8045434619 1.3320573255 -1.1216648901 H 1.1423233015 1.6830165239 -1.9848332382 H 1.4871196303 1.5413654295 -0.4405411077 O -2.5462685191 -0.1236128017 -0.7711296464 H -3.4878193024 0.0142462148 -0.9637514578 H -15.5514975135 0.6775264432 4.2395527863 O -0.3446339898 -1.1110363921 -1.8328705809 H 0.5222387775 -1.5797743617 -1.8166895123 H -1.0595345863 -1.7807328240 -1.7595130152 O -1.1220787024 1.2202600531 -2.9126498950 H -1.2749506558 0.5872167643 -3.6503380624 H -1.7029373482 1.9884812614 -3.1026288013 O -0.5028685173 0.0914741392 0.8438727241 H 0.2445634370 -0.3883445005 1.2630463144 H -1.3298918310 -0.2933380101 1.2355438291 N -14.9676107443 0.7064575858 5.0848973873 H -14.2739509588 -0.0419272784 5.0119309331 H -14.5658429601 1.6818711782 5.1855031042 H -15.6343381226 0.5935386806 5.8896503100 23 # ORCA AIMD Position Step 581, t=581.00 fs, E_Pot=-756.26584722 Hartree Al -1.0275444117 0.6123633575 -1.0187084793 O -1.5676611564 2.5546808414 -0.5507464642 H -1.0307267042 3.3740004293 -0.4939735911 H -2.4313721651 2.6837032371 -0.1045961260 O 0.8083062061 1.3315027682 -1.1237319156 H 1.1466537853 1.6783024921 -1.9871311389 H 1.4868808949 1.5404888866 -0.4433896232 O -2.5432190407 -0.1236070704 -0.7729079315 H -3.4791673011 -0.0054543184 -0.9738252144 H -15.5849688139 0.6680926406 4.2548415264 O -0.3416107355 -1.1113269159 -1.8334913084 H 0.5196023227 -1.5836676213 -1.8216596970 H -1.0608466786 -1.7792329465 -1.7477539014 O -1.1180183291 1.2235810379 -2.9140803460 H -1.2708639546 0.5838850958 -3.6480721569 H -1.6976928121 1.9954212530 -3.1135670853 O -0.4982881949 0.0902423261 0.8437088030 H 0.2391490403 -0.3926146952 1.2663104127 H -1.3230075241 -0.2910500829 1.2342297918 N -14.9914281881 0.7086890580 5.0963669741 H -14.3137621356 -0.0392529914 5.0264918347 H -14.6029741714 1.6572761326 5.1983254744 H -15.6455936255 0.5908820729 5.8887720901 23 # ORCA AIMD Position Step 582, t=582.00 fs, E_Pot=-756.26470617 Hartree Al -1.0249005468 0.6131386238 -1.0196191336 O -1.5628474098 2.5558460201 -0.5545388130 H -1.0403186080 3.3723503415 -0.4932197044 H -2.4275874674 2.6744919248 -0.1137347195 O 0.8121887384 1.3310800620 -1.1260560130 H 1.1502778860 1.6721913222 -1.9873799339 H 1.4855846426 1.5391831771 -0.4456458695 O -2.5402207789 -0.1236214756 -0.7745105266 H -3.4722363609 -0.0249896775 -0.9845021144 H -15.6197895830 0.6600625696 4.2654940531 O -0.3386733026 -1.1114823733 -1.8339899254 H 0.5169329140 -1.5870935998 -1.8270349487 H -1.0622112096 -1.7781865516 -1.7363068287 O -1.1140829208 1.2270291333 -2.9155651355 H -1.2656517793 0.5797968973 -3.6448510260 H -1.6914654668 2.0022535470 -3.1243222675 O -0.4940264478 0.0890457146 0.8434698369 H 0.2364888822 -0.3970287235 1.2693399111 H -1.3163208238 -0.2879949539 1.2326349755 N -15.0161960059 0.7114127079 5.1078372694 H -14.3444549432 -0.0429281368 5.0434465702 H -14.6349109578 1.6346095882 5.2095406250 H -15.6565740031 0.5843932192 5.8917062289 23 # ORCA AIMD Position Step 583, t=583.00 fs, E_Pot=-756.26437752 Hartree Al -1.0220179235 0.6139465455 -1.0205493791 O -1.5580686591 2.5562825081 -0.5585275085 H -1.0482928293 3.3747329341 -0.4907070286 H -2.4248732424 2.6674191351 -0.1216816196 O 0.8160784060 1.3307223577 -1.1286129105 H 1.1537959184 1.6653106984 -1.9869198534 H 1.4844133653 1.5378337406 -0.4462844440 O -2.5371357447 -0.1236633558 -0.7759074524 H -3.4689910773 -0.0441202040 -0.9962266227 H -15.6542692080 0.6539362166 4.2734930497 O -0.3359786492 -1.1115242484 -1.8343570338 H 0.5156432377 -1.5906720637 -1.8327861194 H -1.0626195167 -1.7766149562 -1.7253960829 O -1.1103148784 1.2306277158 -2.9171405515 H -1.2593158007 0.5754976037 -3.6403958259 H -1.6834841491 2.0077937535 -3.1345763961 O -0.4900511499 0.0879462423 0.8430959133 H 0.2376232356 -0.4019671665 1.2723855762 H -1.3114774582 -0.2847087337 1.2314164725 N -15.0420951650 0.7138439105 5.1188446520 H -14.3658879092 -0.0525692371 5.0622982877 H -14.6575148620 1.6240698274 5.2198849975 H -15.6710753310 0.5738908804 5.9028241304 23 # ORCA AIMD Position Step 584, t=584.00 fs, E_Pot=-756.26603871 Hartree Al -1.0188926252 0.6147934062 -1.0215060254 O -1.5533983687 2.5558800740 -0.5627135798 H -1.0531892947 3.3829602772 -0.4863992812 H -2.4236978378 2.6623723400 -0.1283133016 O 0.8198720199 1.3303578002 -1.1313209339 H 1.1580358130 1.6584730345 -1.9875327930 H 1.4841538622 1.5367257349 -0.4447334572 O -2.5339643673 -0.1237217934 -0.7770975189 H -3.4691331141 -0.0628663247 -1.0089782977 H -15.6865369712 0.6500718022 4.2811691591 O -0.3336223548 -1.1114731607 -1.8345865069 H 0.5165400466 -1.5947226302 -1.8389100533 H -1.0614196749 -1.7738702979 -1.7151969950 O -1.1067149171 1.2343645721 -2.9188102398 H -1.2519561314 0.5713169162 -3.6347465522 H -1.6735747534 2.0116054451 -3.1442380313 O -0.4862814584 0.0869525893 0.8425765678 H 0.2422338897 -0.4070967297 1.2750881911 H -1.3095464890 -0.2815846517 1.2310485729 N -15.0690374491 0.7153064567 5.1291080485 H -14.3811636321 -0.0644312130 5.0825546451 H -14.6691764164 1.6304238201 5.2297995595 H -15.6908012170 0.5599004620 5.9237971854 23 # ORCA AIMD Position Step 585, t=585.00 fs, E_Pot=-756.26764133 Hartree Al -1.0155249644 0.6156854716 -1.0224937548 O -1.5488510749 2.5547429461 -0.5670472882 H -1.0554413461 3.3956845529 -0.4805504927 H -2.4236509698 2.6590471798 -0.1339559491 O 0.8235163879 1.3299377490 -1.1340702034 H 1.1637068495 1.6523511572 -1.9905779588 H 1.4848763819 1.5359398455 -0.4412375479 O -2.5308397514 -0.1237845862 -0.7781086364 H -3.4703643071 -0.0812918197 -1.0222255150 H -15.7152571444 0.6486130238 4.2902306383 O -0.3315967459 -1.1113476934 -1.8346781295 H 0.5193866392 -1.5990024808 -1.8453920866 H -1.0585904111 -1.7699217069 -1.7058199675 O -1.1032420839 1.2381813108 -2.9205399004 H -1.2437570382 0.5673707575 -3.6282605106 H -1.6622354194 2.0141172526 -3.1534617373 O -0.4826416673 0.0860163586 0.8419578146 H 0.2488888814 -0.4115157087 1.2766121370 H -1.3104575812 -0.2786593302 1.2315772585 N -15.0966761974 0.7156565760 5.1387192466 H -14.3946726831 -0.0735965317 5.1035754597 H -14.6725565013 1.6491090839 5.2390063744 H -15.7144213435 0.5439240817 5.9523686139 23 # ORCA AIMD Position Step 586, t=586.00 fs, E_Pot=-756.26726443 Hartree Al -1.0119182897 0.6166292890 -1.0235146066 O -1.5443935064 2.5531425664 -0.5714418448 H -1.0568605277 3.4090874869 -0.4737017023 H -2.4236823864 2.6569948239 -0.1392640866 O 0.8270294887 1.3294537502 -1.1367765210 H 1.1710929646 1.6471753133 -1.9962307728 H 1.4859767705 1.5353597157 -0.4368179566 O -2.5279363432 -0.1238434874 -0.7789831712 H -3.4696952700 -0.0994008278 -1.0352199086 H -15.7400615397 0.6494372935 4.3012819818 O -0.3297961825 -1.1111583412 -1.8346420249 H 0.5230712202 -1.6028016989 -1.8522039774 H -1.0547663879 -1.7653633313 -1.6972434080 O -1.0998208156 1.2419902737 -2.9222672750 H -1.2349627278 0.5635674882 -3.6215388829 H -1.6504517005 2.0164317705 -3.1626281996 O -0.4791011389 0.0850601983 0.8413156457 H 0.2557849066 -0.4142338324 1.2760690171 H -1.3130214052 -0.2756090573 1.2326112680 N -15.1245700939 0.7151970105 5.1480881310 H -14.4102635697 -0.0761315029 5.1245379712 H -14.6731784983 1.6699347278 5.2468478545 H -15.7386958219 0.5281377177 5.9835556992 23 # ORCA AIMD Position Step 587, t=587.00 fs, E_Pot=-756.26587643 Hartree Al -1.0080764773 0.6176303993 -1.0245701856 O -1.5399861463 2.5513832132 -0.5758034653 H -1.0593588171 3.4189229806 -0.4665284630 H -2.4226519508 2.6556959988 -0.1449507932 O 0.8304849136 1.3289334245 -1.1394213963 H 1.1799533600 1.6426753393 -2.0033305391 H 1.4865827525 1.5347857463 -0.4328268384 O -2.5253660075 -0.1238957772 -0.7797553901 H -3.4650053317 -0.1170923461 -1.0473893899 H -15.7616093915 0.6521903641 4.3137745232 O -0.3280696472 -1.1109014989 -1.8344962832 H 0.5262014913 -1.6052763038 -1.8593015384 H -1.0509669285 -1.7611594078 -1.6893365276 O -1.0963651033 1.2457029757 -2.9239234422 H -1.2258291945 0.5597513517 -3.6152428922 H -1.6392875145 2.0197935464 -3.1722088188 O -0.4756875236 0.0840207013 0.8407137813 H 0.2615541658 -0.4146578048 1.2729456864 H -1.3154762979 -0.2719596047 1.2335526011 N -15.1523452730 0.7143475504 5.1577420629 H -14.4302365476 -0.0701786845 5.1445233007 H -14.6766302883 1.6833427830 5.2528587921 H -15.7604112082 0.5147626650 6.0120256800 23 # ORCA AIMD Position Step 588, t=588.00 fs, E_Pot=-756.26544363 Hartree Al -1.0040080829 0.6186905900 -1.0256618398 O -1.5356151748 2.5496850628 -0.5800571444 H -1.0639390896 3.4223001329 -0.4596424692 H -2.4198660207 2.6546239673 -0.1515295984 O 0.8339686789 1.3284191308 -1.1420505953 H 1.1896895861 1.6382904345 -2.0099371810 H 1.4860366038 1.5340747182 -0.4303881599 O -2.5231184883 -0.1239379597 -0.7804343302 H -3.4559491115 -0.1342055027 -1.0586059773 H -15.7813149075 0.6563620045 4.3263103935 O -0.3262919319 -1.1105607154 -1.8342604369 H 0.5277737211 -1.6058301035 -1.8666346206 H -1.0481539268 -1.7582266384 -1.6819417883 O -1.0928108811 1.2492584876 -2.9254557786 H -1.2165912103 0.5558702624 -3.6099144991 H -1.6294372368 2.0249481346 -3.1825630610 O -0.4724738628 0.0828840908 0.8401688177 H 0.2657601038 -0.4128644659 1.2673434005 H -1.3162284877 -0.2673684103 1.2339164651 N -15.1797521353 0.7134683900 5.1681408223 H -14.4549696307 -0.0562285956 5.1626198554 H -14.6868993172 1.6835693926 5.2570126475 H -15.7776660312 0.5055563327 6.0339083721 23 # ORCA AIMD Position Step 589, t=589.00 fs, E_Pot=-756.26647012 Hartree Al -0.9997318514 0.6198057755 -1.0267896633 O -1.5313025222 2.5481230181 -0.5841625880 H -1.0702791354 3.4186066449 -0.4534058096 H -2.4154034080 2.6532928704 -0.1591686730 O 0.8375332171 1.3279426729 -1.1447406437 H 1.1996804245 1.6334915483 -2.0142661946 H 1.4842464201 1.5332484008 -0.4299428234 O -2.5210579264 -0.1239569699 -0.7809944954 H -3.4440884623 -0.1506436211 -1.0693033812 H -15.8007853726 0.6613770650 4.3373221737 O -0.3244226363 -1.1101173856 -1.8339464113 H 0.5275976103 -1.6043656979 -1.8741885890 H -1.0467586349 -1.7569957691 -1.6749691046 O -1.0891416581 1.2526409455 -2.9268444275 H -1.2074382175 0.5520814700 -3.6058417981 H -1.6209240102 2.0316994210 -3.1937762392 O -0.4695511283 0.0817001578 0.8396348616 H 0.2689746025 -0.4096052315 1.2599714622 H -1.3144337933 -0.2618200860 1.2335902170 N -15.2066765793 0.7128243235 5.1795449450 H -14.4828834482 -0.0369915344 5.1780126275 H -14.7058757786 1.6691833384 5.2597142953 H -15.7902774302 0.5015554348 6.0476279090 23 # ORCA AIMD Position Step 590, t=590.00 fs, E_Pot=-756.26762225 Hartree Al -0.9952729360 0.6209683253 -1.0279571432 O -1.5271061069 2.5466165203 -0.5881181543 H -1.0767068694 3.4096899251 -0.4478876040 H -2.4101700073 2.6512947675 -0.1676278785 O 0.8411763335 1.3275090127 -1.1475578541 H 1.2094904577 1.6280317080 -2.0153230769 H 1.4816946019 1.5324761765 -0.4312355943 O -2.5189668699 -0.1239362264 -0.7813885698 H -3.4322575946 -0.1663085568 -1.0802583388 H -15.8212751607 0.6666464924 4.3457933215 O -0.3225252595 -1.1095591581 -1.8335546880 H 0.5264149333 -1.6013488857 -1.8819398398 H -1.0464955636 -1.7572472104 -1.6685116096 O -1.0853870535 1.2558710315 -2.9281085601 H -1.1985121883 0.5488668948 -3.6030204401 H -1.6131590343 2.0389028045 -3.2055535881 O -0.4669916119 0.0805761694 0.8390119912 H 0.2724907457 -0.4060911756 1.2519666746 H -1.3102934318 -0.2557558488 1.2329465947 N -15.2331512354 0.7125636655 5.1919381021 H -14.5107710456 -0.0169728050 5.1900448033 H -14.7332205243 1.6430290045 5.2617439517 H -15.7998246762 0.5029511425 6.0541893304 23 # ORCA AIMD Position Step 591, t=591.00 fs, E_Pot=-756.26732842 Hartree Al -0.9906629796 0.6221668270 -1.0291675989 O -1.5231035937 2.5449643172 -0.5919601432 H -1.0807190835 3.3992178381 -0.4427778159 H -2.4055548847 2.6483185258 -0.1764476269 O 0.8448424913 1.3270916001 -1.1505276148 H 1.2191315205 1.6220604828 -2.0134195572 H 1.4793200155 1.5320577225 -0.4333480240 O -2.5166410505 -0.1238500906 -0.7815676873 H -3.4230788665 -0.1812345575 -1.0922867803 H -15.8432555017 0.6716480812 4.3518960800 O -0.3207347511 -1.1088841943 -1.8330736615 H 0.5255316323 -1.5976076672 -1.8899361095 H -1.0464775732 -1.7582072847 -1.6627703764 O -1.0815977763 1.2589885630 -2.9292918380 H -1.1898931631 0.5467990728 -3.6012527216 H -1.6052726760 2.0450522096 -3.2174168275 O -0.4648090597 0.0796365777 0.8381779482 H 0.2776044442 -0.4034903720 1.2444246252 H -1.3049049683 -0.2499289094 1.2327626548 N -15.2593674031 0.7126244900 5.2050034320 H -14.5349239400 -0.0011857298 5.1983095740 H -14.7662061539 1.6121794900 5.2641440009 H -15.8093511108 0.5090683155 6.0570707507 23 # ORCA AIMD Position Step 592, t=592.00 fs, E_Pot=-756.26586475 Hartree Al -0.9859332827 0.6233890534 -1.0304260326 O -1.5193680760 2.5429388888 -0.5957413320 H -1.0798713129 3.3911450187 -0.4375622479 H -2.4028801690 2.6441694586 -0.1851707144 O 0.8484527642 1.3266431410 -1.1536178662 H 1.2290326721 1.6160627798 -2.0100100877 H 1.4781048618 1.5322915988 -0.4351684090 O -2.5139848184 -0.1236760180 -0.7815141876 H -3.4174645566 -0.1954410346 -1.1057255049 H -15.8664971464 0.6759530508 4.3569140028 O -0.3191887807 -1.1080983577 -1.8324878803 H 0.5262097758 -1.5939720508 -1.8982558243 H -1.0456712026 -1.7589661774 -1.6579727874 O -1.0778135650 1.2620232693 -2.9304420787 H -1.1816063393 0.5463762972 -3.6002986441 H -1.5965542703 2.0489540952 -3.2288953943 O -0.4629382949 0.0789786072 0.8370311514 H 0.2848555680 -0.4024346071 1.2379720091 H -1.2997721038 -0.2451989416 1.2339673401 N -15.2855854993 0.7126444450 5.2182085586 H -14.5530078597 0.0067869679 5.2027124147 H -14.8000250171 1.5870621135 5.2680157094 H -15.8227350999 0.5185253912 6.0614351230 23 # ORCA AIMD Position Step 593, t=593.00 fs, E_Pot=-756.26553521 Hartree Al -0.9811095941 0.6246269057 -1.0317357404 O -1.5159365648 2.5404142804 -0.5994939008 H -1.0729329216 3.3876117482 -0.4318619761 H -2.4027571183 2.6387889189 -0.1936012931 O 0.8519451450 1.3261165030 -1.1567434697 H 1.2398307241 1.6106542827 -2.0070869349 H 1.4786200832 1.5333353454 -0.4359315596 O -2.5110475867 -0.1234062545 -0.7812550513 H -3.4141645577 -0.2088057053 -1.1201981877 H -15.8904393279 0.6792440177 4.3626835055 O -0.3179606576 -1.1072135299 -1.8317883985 H 0.5290244811 -1.5908939741 -1.9069562868 H -1.0433374449 -1.7588915076 -1.6542715257 O -1.0740430164 1.2649748396 -2.9315915785 H -1.1736429331 0.5478140121 -3.6000419534 H -1.5867746250 2.0502372566 -3.2396973759 O -0.4612570933 0.0786378380 0.8355254837 H 0.2936079010 -0.4027658220 1.2325540948 H -1.2960581505 -0.2422308123 1.2372791561 N -15.3119580226 0.7120571339 5.2309941859 H -14.5656243085 0.0063944136 5.2035631498 H -14.8294862923 1.5780547867 5.2741766008 H -15.8434365442 0.5296802925 6.0722806393 23 # ORCA AIMD Position Step 594, t=594.00 fs, E_Pot=-756.26725541 Hartree Al -0.9762221942 0.6258714582 -1.0330973509 O -1.5127868942 2.5374526002 -0.6031995390 H -1.0606063948 3.3876590841 -0.4257495614 H -2.4048340938 2.6322756386 -0.2018634221 O 0.8553087767 1.3254888013 -1.1597956880 H 1.2520013447 1.6063109725 -2.0063125336 H 1.4807857091 1.5351235077 -0.4355516116 O -2.5079778281 -0.1230472412 -0.7808533317 H -3.4104965820 -0.2210135147 -1.1347509129 H -15.9146661746 0.6813253374 4.3707690241 O -0.3170191066 -1.1062442195 -1.8309824026 H 0.5335148724 -1.5882513603 -1.9160007095 H -1.0393568432 -1.7579147178 -1.6516740263 O -1.0702633837 1.2678030408 -2.9327456677 H -1.1659771066 0.5509861609 -3.6005458475 H -1.5762771682 2.0494939252 -3.2497732188 O -0.4596444651 0.0785841066 0.8336843313 H 0.3022958676 -0.4037091850 1.2276000618 H -1.2939539322 -0.2412492008 1.2428550614 N -15.3383353830 0.7104990625 5.2430234799 H -14.5762038842 0.0000993840 5.2016606246 H -14.8524281926 1.5891818363 5.2828322838 H -15.8727841697 0.5412920280 6.0917644064 23 # ORCA AIMD Position Step 595, t=595.00 fs, E_Pot=-756.26872463 Hartree Al -0.9713058219 0.6271136573 -1.0345075685 O -1.5098515211 2.5342640569 -0.6067941902 H -1.0451919910 3.3878850073 -0.4197203896 H -2.4079482777 2.6248818856 -0.2103292182 O 0.8586010262 1.3247771506 -1.1626924252 H 1.2654889143 1.6030968883 -2.0081607244 H 1.4838790807 1.5373729082 -0.4346574699 O -2.5049273160 -0.1226093566 -0.7803749642 H -3.4038727373 -0.2317012432 -1.1483856983 H -15.9391326104 0.6821311569 4.3819785547 O -0.3162413300 -1.1051994701 -1.8300946299 H 0.5384090868 -1.5854693967 -1.9252618085 H -1.0342648879 -1.7565607623 -1.6500186760 O -1.0664324286 1.2704392977 -2.9338849421 H -1.1585709004 0.5554274744 -3.6020435331 H -1.5658376594 2.0480773686 -3.2592915984 O -0.4580385814 0.0787449693 0.8315850834 H 0.3091835948 -0.4043325414 1.2224001638 H -1.2925443309 -0.2419641558 1.2501890692 N -15.3642953479 0.7081204961 5.2543253592 H -14.5892937655 -0.0081933508 5.1982156597 H -14.8714687642 1.6150052203 5.2935705652 H -15.9090714717 0.5528752472 6.1176763606 23 # ORCA AIMD Position Step 596, t=596.00 fs, E_Pot=-756.26833611 Hartree Al -0.9663948919 0.6283442410 -1.0359613373 O -1.5070487823 2.5310786369 -0.6102053015 H -1.0294814936 3.3844436111 -0.4143959288 H -2.4106395848 2.6169791739 -0.2194062599 O 0.8619369604 1.3240327332 -1.1654179356 H 1.2796038338 1.6006322548 -2.0117549102 H 1.4869218094 1.5397014324 -0.4341927026 O -2.5019645794 -0.1220958007 -0.7798602929 H -3.3930582011 -0.2406212304 -1.1605464182 H -15.9642436839 0.6817268602 4.3962120391 O -0.3154652336 -1.1040733398 -1.8291599567 H 0.5422412974 -1.5818615356 -1.9345574974 H -1.0290069375 -1.7557193170 -1.6490389275 O -1.0625032543 1.2728151503 -2.9349845382 H -1.1513659644 0.5605024102 -3.6048217907 H -1.5563176167 2.0475515491 -3.2684732679 O -0.4564544043 0.0790431375 0.8293215287 H 0.3131306701 -0.4039918194 1.2164711504 H -1.2902459182 -0.2437218615 1.2582927407 N -15.3894208776 0.7054359409 5.2652319328 H -14.6086547961 -0.0149608949 5.1946281084 H -14.8917527395 1.6447890553 5.3056783541 H -15.9484366134 0.5644311880 6.1446610864 23 # ORCA AIMD Position Step 597, t=597.00 fs, E_Pot=-756.26726050 Hartree Al -0.9615186448 0.6295538182 -1.0374554389 O -1.5043104847 2.5280321165 -0.6133907263 H -1.0156529685 3.3748543121 -0.4101581975 H -2.4117730548 2.6090116028 -0.2293192402 O 0.8654495770 1.3233193099 -1.1680218653 H 1.2932595341 1.5982747012 -2.0154045872 H 1.4891101283 1.5417761600 -0.4349250617 O -2.4990390887 -0.1214929217 -0.7793053154 H -3.3786731278 -0.2477820627 -1.1714153415 H -15.9907129322 0.6802848593 4.4126888652 O -0.3145587418 -1.1028459873 -1.8282097158 H 0.5440287817 -1.5769914773 -1.9437445729 H -1.0244993961 -1.7562341792 -1.6484706055 O -1.0584474223 1.2748930259 -2.9360389894 H -1.1442735298 0.5656380958 -3.6090598419 H -1.5482403530 2.0490035016 -3.2773658349 O -0.4549637167 0.0794315768 0.8269647867 H 0.3140685114 -0.4025991631 1.2097569698 H -1.2855896616 -0.2457935004 1.2660978673 N -15.4135216371 0.7030043407 5.2761733192 H -14.6361616477 -0.0181566050 5.1922233619 H -14.9176819292 1.6685787087 5.3184297795 H -15.9866699875 0.5759283652 6.1669830564 23 # ORCA AIMD Position Step 598, t=598.00 fs, E_Pot=-756.26719870 Hartree Al -0.9567063161 0.6307307962 -1.0389882878 O -1.5015973598 2.5251160650 -0.6163576457 H -1.0046556320 3.3588740024 -0.4069365098 H -2.4109405542 2.6014573832 -0.2399757640 O 0.8692411624 1.3226882535 -1.1705842238 H 1.3053856587 1.5954167611 -2.0174967681 H 1.4901243844 1.5434233396 -0.4370777124 O -2.4960000457 -0.1207690322 -0.7786648482 H -3.3628882885 -0.2534515300 -1.1818590919 H -16.0192941338 0.6780432394 4.4303472762 O -0.3134731641 -1.1014961932 -1.8272608328 H 0.5436848232 -1.5708937779 -1.9527838747 H -1.0212038080 -1.7584860267 -1.6481616005 O -1.0542728171 1.2766816981 -2.9370804699 H -1.1371842149 0.5705121230 -3.6146992410 H -1.5415400269 2.0525825740 -3.2856633889 O -0.4536566825 0.0799109614 0.8245414322 H 0.3130291276 -0.4006365458 1.2026339863 H -1.2778860342 -0.2476375430 1.2728222691 N -15.4366651448 0.7012763113 5.2874902975 H -14.6714305067 -0.0176116626 5.1920661723 H -14.9514724713 1.6800685930 5.3312155050 H -16.0205714201 0.5870023239 6.1806570655 23 # ORCA AIMD Position Step 599, t=599.00 fs, E_Pot=-756.26836747 Hartree Al -0.9519883629 0.6318616713 -1.0405604269 O -1.4989076332 2.5221785577 -0.6191649387 H -0.9960137241 3.3386059938 -0.4041259755 H -2.4085777847 2.5947946841 -0.2509485583 O 0.8733478341 1.3221612786 -1.1731721857 H 1.3153134353 1.5917292294 -2.0172459937 H 1.4902150258 1.5446683510 -0.4402166647 O -2.4926667866 -0.1198852611 -0.7778735977 H -3.3484500593 -0.2580361876 -1.1930673988 H -16.0504256903 0.6752633992 4.4483335998 O -0.3122605437 -1.1000158442 -1.8263106868 H 0.5420529797 -1.5640874874 -1.9617718860 H -1.0189054994 -1.7621741270 -1.6481290467 O -1.0500258650 1.2782281074 -2.9381793923 H -1.1299819436 0.5751429089 -3.6213862329 H -1.5355936907 2.0574956421 -3.2927081043 O -0.4525976272 0.0805248239 0.8220332380 H 0.3117500393 -0.3989290117 1.1957239464 H -1.2675690815 -0.2490581342 1.2782079208 N -15.4591269180 0.7005597842 5.2993229868 H -14.7119182053 -0.0150014000 5.1948348285 H -14.9930176030 1.6771221308 5.3435791200 H -16.0485702752 0.5969248917 6.1843881843 23 # ORCA AIMD Position Step 600, t=600.00 fs, E_Pot=-756.26954399 Hartree Al -0.9473962559 0.6329313105 -1.0421737089 O -1.4962752870 2.5189679876 -0.6219107622 H -0.9880754487 3.3178758256 -0.4006784958 H -2.4057430459 2.5894556559 -0.2615862534 O 0.8777329177 1.3217255834 -1.1758083640 H 1.3229992524 1.5872783767 -2.0150537498 H 1.4900780598 1.5457004132 -0.4433992419 O -2.4889209176 -0.1188124426 -0.7768859988 H -3.3372689437 -0.2618502829 -1.2059095632 H -16.0839998517 0.6721921099 4.4663008003 O -0.3110426153 -1.0984155638 -1.8253419038 H 0.5405425059 -1.5573771675 -1.9709077074 H -1.0168430231 -1.7664288160 -1.6485235950 O -1.0457704111 1.2795922293 -2.9394251130 H -1.1225644179 0.5798041345 -3.6285586152 H -1.5295435266 2.0624934323 -3.2977068720 O -0.4517851023 0.0813344368 0.8193965969 H 0.3119589739 -0.3982353213 1.1895732575 H -1.2561124047 -0.2502185139 1.2825399570 N -15.4813308367 0.7009812702 5.3115742496 H -14.7535243216 -0.0133856964 5.2007644661 H -15.0400604576 1.6617932155 5.3552364264 H -16.0709517521 0.6046996226 6.1797933092 23 # ORCA AIMD Position Step 601, t=601.00 fs, E_Pot=-756.26938296 Hartree Al -0.9429561366 0.6339258222 -1.0438314385 O -1.4937456198 2.5152275434 -0.6247022200 H -0.9788398668 3.3007322592 -0.3954277450 H -2.4036383141 2.5857769465 -0.2712255767 O 0.8823113619 1.3213424100 -1.1784561850 H 1.3290198568 1.5824833556 -2.0123785414 H 1.4905286789 1.5467657808 -0.4455820959 O -2.4847753458 -0.1175459615 -0.7757114065 H -3.3293189840 -0.2649085879 -1.2203656926 H -16.1193689642 0.6690336596 4.4844000623 O -0.3099428612 -1.0967218664 -1.8243348227 H 0.5404652461 -1.5514934773 -1.9804072939 H -1.0141137851 -1.7702101640 -1.6495223534 O -1.0415579928 1.2808193114 -2.9408967518 H -1.1148582866 0.5848411071 -3.6356354983 H -1.5226919782 2.0665203119 -3.3000331223 O -0.4511325995 0.0823831227 0.8165938683 H 0.3145860949 -0.3988110315 1.1843166348 H -1.2455274676 -0.2515076413 1.2864497747 N -15.5037626489 0.7023841700 5.3239261309 H -14.7919357442 -0.0160587605 5.2097267942 H -15.0883738442 1.6404780404 5.3661021495 H -16.0898939803 0.6091980600 6.1712371922 23 # ORCA AIMD Position Step 602, t=602.00 fs, E_Pot=-756.26805372 Hartree Al -0.9386845258 0.6348344891 -1.0455379456 O -1.4913290942 2.5108191638 -0.6276101992 H -0.9672300617 3.2894559685 -0.3876275395 H -2.4030378202 2.5839621679 -0.2794152937 O 0.8869936388 1.3209661697 -1.1810285652 H 1.3343126330 1.5779351766 -2.0111514710 H 1.4921268809 1.5480344053 -0.4461064136 O -2.4803658778 -0.1161066262 -0.7744172880 H -3.3227250868 -0.2669070614 -1.2354723981 H -16.1555647923 0.6659358728 4.5029976189 O -0.3090167895 -1.0949707043 -1.8232821058 H 0.5423716188 -1.5467411736 -1.9903843145 H -1.0101117024 -1.7727532547 -1.6512199376 O -1.0374056551 1.2819223113 -2.9426377464 H -1.1068318473 0.5904711032 -3.6422259961 H -1.5147868362 2.0692046725 -3.2994497952 O -0.4504932991 0.0836686088 0.8136235966 H 0.3193718666 -0.4002200232 1.1795504124 H -1.2375676519 -0.2532772058 1.2905151322 N -15.5268379625 0.7042461124 5.3359159919 H -14.8244209640 -0.0248457843 5.2214740103 H -15.1323626581 1.6231919761 5.3762852173 H -16.1090142419 0.6093398627 6.1649641251 23 # ORCA AIMD Position Step 603, t=603.00 fs, E_Pot=-756.26761988 Hartree Al -0.9345888835 0.6356500549 -1.0472969184 O -1.4889704648 2.5058019040 -0.6306327622 H -0.9540026788 3.2833459257 -0.3773923248 H -2.4038900734 2.5840571356 -0.2860555639 O 0.8917288403 1.3205667570 -1.1834219762 H 1.3397262423 1.5741332956 -2.0128980762 H 1.4949356668 1.5495059592 -0.4450319100 O -2.4758766020 -0.1145277165 -0.7730981188 H -3.3149228317 -0.2674080095 -1.2498269076 H -16.1915917128 0.6629884498 4.5222991984 O -0.3082173664 -1.0931986979 -1.8221985344 H 0.5457641431 -1.5428580550 -2.0007617896 H -1.0048030584 -1.7738601475 -1.6535654731 O -1.0332906632 1.2828784943 -2.9446430832 H -1.0985072014 0.5966576706 -3.6482661056 H -1.5061097292 2.0710220557 -3.2961768147 O -0.4497221876 0.0851369635 0.8105363171 H 0.3251034081 -0.4015227945 1.1745043472 H -1.2329906609 -0.2555629787 1.2948322379 N -15.5507675211 0.7058280435 5.3470998937 H -14.8509543984 -0.0388710450 5.2358625278 H -15.1668427444 1.6199753356 5.3859910078 H -16.1319825126 0.6043856619 6.1670496783 23 # ORCA AIMD Position Step 604, t=604.00 fs, E_Pot=-756.26908066 Hartree Al -0.9306750790 0.6363655987 -1.0491088997 O -1.4865719787 2.5003994476 -0.6336942918 H -0.9414451870 3.2793684553 -0.3656672170 H -2.4053200718 2.5859239430 -0.2913793253 O 0.8965240368 1.3201443161 -1.1855641232 H 1.3455842496 1.5712616714 -2.0179528812 H 1.4985593448 1.5510135445 -0.4431150455 O -2.4714545499 -0.1128381283 -0.7718348592 H -3.3040307724 -0.2660913139 -1.2622585476 H -16.2266659550 0.6602304549 4.5420493728 O -0.3074124443 -1.0914322870 -1.8211213074 H 0.5493762919 -1.5391808026 -2.0112695851 H -0.9987578903 -1.7739377696 -1.6563610596 O -1.0291636006 1.2836408046 -2.9468618222 H -1.0899747478 0.6031056956 -3.6540233612 H -1.4973543020 2.0730843700 -3.2908001247 O -0.4487380509 0.0867018982 0.8074268448 H 0.3303064693 -0.4017237151 1.1684126788 H -1.2313002801 -0.2579627831 1.2988151108 N -15.5754892307 0.7066385992 5.3572854947 H -14.8737263214 -0.0549075882 5.2528138391 H -15.1898543800 1.6343534360 5.3953376482 H -16.1603583045 0.5943703514 6.1804459934 23 # ORCA AIMD Position Step 605, t=605.00 fs, E_Pot=-756.27042427 Hartree Al -0.9269484578 0.6369751556 -1.0509688184 O -1.4840496315 2.4948906923 -0.6366808993 H -0.9321696633 3.2739099726 -0.3537422008 H -2.4059750245 2.5892444744 -0.2958565274 O 0.9014338832 1.3197273888 -1.1874471622 H 1.3515429652 1.5691201120 -2.0252341125 H 1.5023828033 1.5523159241 -0.4414896535 O -2.4671589379 -0.1110512981 -0.7706614211 H -3.2896733715 -0.2629313120 -1.2723746197 H -16.2603631284 0.6576486538 4.5614788906 O -0.3064397018 -1.0896803798 -1.8200978230 H 0.5518050243 -1.5349779345 -2.0215723722 H -0.9929329686 -1.7738047008 -1.6593225837 O -1.0249704710 1.2841598330 -2.9492157597 H -1.0813828479 0.6093859202 -3.6600058050 H -1.4893367373 2.0766664877 -3.2840588731 O -0.4475469420 0.0882772118 0.8044031878 H 0.3339125623 -0.4001802106 1.1608202230 H -1.2310733920 -0.2597630697 1.3013948196 N -15.6007402185 0.7067411933 5.3666632786 H -14.8957324743 -0.0688949771 5.2720919004 H -15.2038273231 1.6603291664 5.4042790145 H -16.1924327976 0.5803648036 6.2033977934 23 # ORCA AIMD Position Step 606, t=606.00 fs, E_Pot=-756.27010477 Hartree Al -0.9234063336 0.6374733125 -1.0528734513 O -1.4813695177 2.4894942175 -0.6394922065 H -0.9278472878 3.2645035423 -0.3426781433 H -2.4046604071 2.5935506045 -0.2999762431 O 0.9065286161 1.3193548989 -1.1891279763 H 1.3568336195 1.5672749704 -2.0327758410 H 1.5059420657 1.5532322312 -0.4411634832 O -2.4629432563 -0.1091613285 -0.7695492364 H -3.2732094779 -0.2582445849 -1.2807747296 H -16.2925904520 0.6552042723 4.5795864009 O -0.3051743521 -1.0879351906 -1.8191674580 H 0.5521780743 -1.5297931577 -2.0314205587 H -0.9882422505 -1.7742713131 -1.6621910356 O -1.0206738984 1.2844139428 -2.9516324265 H -1.0729125347 0.6151725566 -3.6667307718 H -1.4825809428 2.0825124924 -3.2765536536 O -0.4462233497 0.0898161003 0.8015410766 H 0.3357526082 -0.3968818611 1.1517799250 H -1.2307353895 -0.2602621695 1.3014969548 N -15.6262611144 0.7065587338 5.3757207022 H -14.9194784952 -0.0774688352 5.2931758571 H -15.2136850407 1.6867823850 5.4127317162 H -16.2241717080 0.5642889091 6.2306035102 23 # ORCA AIMD Position Step 607, t=607.00 fs, E_Pot=-756.26908755 Hartree Al -0.9200382230 0.6378542186 -1.0548228083 O -1.4785532645 2.4843081663 -0.6420769565 H -0.9285717686 3.2506405902 -0.3329275449 H -2.4008430710 2.5982853313 -0.3040821808 O 0.9118541799 1.3190539961 -1.1906959536 H 1.3607151663 1.5653106902 -2.0386440051 H 1.5091755777 1.5537387723 -0.4426385919 O -2.4586867455 -0.1071476049 -0.7684238437 H -3.2571096529 -0.2525661437 -1.2887811492 H -16.3234607068 0.6528501892 4.5954583878 O -0.3035773586 -1.0861844419 -1.8183481589 H 0.5505446673 -1.5236402224 -2.0407721545 H -0.9851506220 -1.7757164181 -1.6648209727 O -1.0162659684 1.2844271947 -2.9540715768 H -1.0647539475 0.6204227856 -3.6745266088 H -1.4770613590 2.0903922494 -3.2685670663 O -0.4448672052 0.0913316268 0.7988539680 H 0.3365984282 -0.3924476121 1.1418302513 H -1.2292639893 -0.2590717407 1.2984927739 N -15.6519178350 0.7065194077 5.3850077847 H -14.9462391691 -0.0788606682 5.3152632884 H -15.2241394043 1.7038450835 5.4207085536 H -16.2514625828 0.5483384517 6.2561789828 23 # ORCA AIMD Position Step 608, t=608.00 fs, E_Pot=-756.26891849 Hartree Al -0.9168286516 0.6381113583 -1.0568200698 O -1.4756683222 2.4793024290 -0.6444465719 H -0.9327874816 3.2338549082 -0.3241819946 H -2.3948925751 2.6028709328 -0.3082857570 O 0.9174012694 1.3188253250 -1.1922309577 H 1.3628647760 1.5630439417 -2.0417394864 H 1.5124966715 1.5540000423 -0.4457565433 O -2.4542703692 -0.1049908343 -0.7672050435 H -3.2438163965 -0.2464235498 -1.2977840552 H -16.3530354969 0.6505467253 4.6085842761 O -0.3017081235 -1.0844261238 -1.8176317974 H 0.5478598343 -1.5169973048 -2.0498249797 H -0.9834620887 -1.7778620004 -1.6672215938 O -1.0117699046 1.2842624607 -2.9565308949 H -1.0570894200 0.6254456628 -3.6834051425 H -1.4722290329 2.0991336389 -3.2600864964 O -0.4435575539 0.0928925573 0.7962903876 H 0.3378100692 -0.3878939060 1.1318105457 H -1.2265803046 -0.2562890971 1.2924556874 N -15.6777041752 0.7069060231 5.3949423389 H -14.9757936664 -0.0731827635 5.3373452184 H -15.2383885620 1.7057629378 5.4283504063 H -16.2716657001 0.5344876596 6.2758367004 23 # ORCA AIMD Position Step 609, t=609.00 fs, E_Pot=-756.26994157 Hartree Al -0.9137604615 0.6382375870 -1.0588693754 O -1.4728076228 2.4743542117 -0.6466674673 H -0.9377045463 3.2171948316 -0.3154676075 H -2.3880361903 2.6067615184 -0.3124624239 O 0.9230979195 1.3186407898 -1.1937683104 H 1.3635526296 1.5606182489 -2.0421822387 H 1.5166420778 1.5543115272 -0.4498449142 O -2.4496634980 -0.1026908903 -0.7658616258 H -3.2344425950 -0.2400920210 -1.3083771361 H -16.3811135975 0.6482717935 4.6190399463 O -0.2996926604 -1.0826744922 -1.8169925140 H 0.5455992371 -1.5106195043 -2.0589385416 H -0.9824603585 -1.7799086292 -1.6695123070 O -1.0072271131 1.2839945568 -2.9590312712 H -1.0500846750 0.6308154820 -3.6930731475 H -1.4673013351 2.1071276327 -3.2510006347 O -0.4423095786 0.0945961894 0.7937566312 H 0.3406560025 -0.3842203511 1.1225578372 H -1.2235668906 -0.2525067129 1.2841667879 N -15.7037031796 0.7078380025 5.4057119980 H -15.0065017545 -0.0623166916 5.3582986755 H -15.2578211278 1.6913096981 5.4359095161 H -16.2841620915 0.5242062330 6.2878013760 23 # ORCA AIMD Position Step 610, t=610.00 fs, E_Pot=-756.27116324 Hartree Al -0.9108139880 0.6382274228 -1.0609745199 O -1.4700537811 2.4693262623 -0.6488258794 H -0.9403121173 3.2039352449 -0.3055960974 H -2.3819220895 2.6094768878 -0.3163708223 O 0.9288305958 1.3184525878 -1.1952818181 H 1.3635888115 1.5584741561 -2.0412512095 H 1.5223887551 1.5549884796 -0.4540533341 O -2.4449622714 -0.1002747964 -0.7644385069 H -3.2282289208 -0.2335071616 -1.3199181702 H -16.4072416347 0.6460266649 4.6274438489 O -0.2976592119 -1.0809575595 -1.8164029065 H 0.5450733220 -1.5051990645 -2.0684582520 H -0.9812642612 -1.7809197176 -1.6718425839 O -1.0026754450 1.2836796461 -2.9615933462 H -1.0438773070 0.6371590944 -3.7030877811 H -1.4616369398 2.1130241313 -3.2413135087 O -0.4410544580 0.0965296844 0.7911536142 H 0.3455965503 -0.3819805834 1.1146037558 H -1.2216749817 -0.2486375678 1.2748497810 N -15.7300519657 0.7092533721 5.4172517758 H -15.0357444918 -0.0494242857 5.3770038563 H -15.2819366317 1.6637073269 5.4437207999 H -16.2903736142 0.5182953031 6.2930340812 23 # ORCA AIMD Position Step 611, t=611.00 fs, E_Pot=-756.27118833 Hartree Al -0.9079646733 0.6380780352 -1.0631388697 O -1.4674320051 2.4641715285 -0.6509716416 H -0.9387537097 3.1958377081 -0.2939176488 H -2.3779720121 2.6106101803 -0.3198245190 O 0.9344886524 1.3182116399 -1.1966929421 H 1.3640288012 1.5571882660 -2.0408291245 H 1.5302167081 1.5562283758 -0.4577889255 O -2.4403499038 -0.0977867733 -0.7630383840 H -3.2231053856 -0.2263877883 -1.3308272873 H -16.4309579616 0.6438364387 4.6346951451 O -0.2956695239 -1.0793095321 -1.8158526490 H 0.5467555827 -1.5010295778 -2.0785096439 H -0.9792407861 -1.7802666611 -1.6743072333 O -0.9981296011 1.2833357761 -2.9642189298 H -1.0385659939 0.6449300768 -3.7130652340 H -1.4550062270 2.1162679183 -3.2312620971 O -0.4396614170 0.0987374269 0.7884141898 H 0.3519375334 -0.3810733570 1.1080319429 H -1.2222086933 -0.2455850637 1.2656832200 N -15.7569034252 0.7108472173 5.4292712104 H -15.0608579978 -0.0379420705 5.3924918253 H -15.3082174886 1.6305929480 5.4521570251 H -16.2935510868 0.5167674940 6.2951496122 23 # ORCA AIMD Position Step 612, t=612.00 fs, E_Pot=-756.26991360 Hartree Al -0.9051821875 0.6377894540 -1.0653650093 O -1.4648913539 2.4589965251 -0.6530734766 H -0.9332231241 3.1920687702 -0.2808946641 H -2.3767499464 2.6098119477 -0.3228580926 O 0.9400119768 1.3178884577 -1.1979099814 H 1.3657198826 1.5572266053 -2.0425055824 H 1.5400929496 1.5580208307 -0.4610132043 O -2.4360122812 -0.0952700059 -0.7617693337 H -3.2169329443 -0.2184654095 -1.3394272897 H -16.4521225933 0.6417466557 4.6416144177 O -0.2936858169 -1.0777600327 -1.8153573941 H 0.5500370824 -1.4978785432 -2.0889036828 H -0.9762647198 -1.7779064839 -1.6769041203 O -0.9935724168 1.2829400174 -2.9668831968 H -1.0342039462 0.6542486009 -3.7228657621 H -1.4476763209 2.1173018821 -3.2212992944 O -0.4380023594 0.1012101061 0.7855257208 H 0.3581244542 -0.3808998685 1.1025814499 H -1.2255705333 -0.2438796024 1.2572830982 N -15.7843632645 0.7120574957 5.4413361807 H -15.0803472095 -0.0302741842 5.4041022291 H -15.3324405735 1.6028942400 5.4615382150 H -16.2981400012 0.5188625993 6.2997253384 23 # ORCA AIMD Position Step 613, t=613.00 fs, E_Pot=-756.26932652 Hartree Al -0.9024330468 0.6373634956 -1.0676538073 O -1.4623396110 2.4540277608 -0.6550232398 H -0.9256377943 3.1897420813 -0.2679810486 H -2.3777370064 2.6067716900 -0.3257732240 O 0.9454150386 1.3174867967 -1.1988793597 H 1.3689041791 1.5587235870 -2.0467578189 H 1.5514839952 1.5601489838 -0.4642401384 O -2.4320677765 -0.0927525515 -0.7606990663 H -3.2085469436 -0.2096606120 -1.3446951632 H -16.4710979647 0.6398181021 4.6487043447 O -0.2915891514 -1.0763230418 -1.8149551583 H 0.5535544688 -1.4951464235 -2.0991976173 H -0.9727520634 -1.7744042422 -1.6795331369 O -0.9889620037 1.2824427805 -2.9695386276 H -1.0308043759 0.6648679230 -3.7326504626 H -1.4402937357 2.1173668985 -3.2119825440 O -0.4360168059 0.1038980026 0.7825279338 H 0.3624546562 -0.3807515950 1.0979014854 H -1.2309406816 -0.2434960027 1.2494785505 N -15.8123853485 0.7122630598 5.4530222113 H -15.0947561871 -0.0268542090 5.4116106065 H -15.3504246695 1.5908008998 5.4719962707 H -16.3084360595 0.5233916744 6.3124183471 23 # ORCA AIMD Position Step 614, t=614.00 fs, E_Pot=-756.27051673 Hartree Al -0.8996830133 0.6368046568 -1.0700023797 O -1.4597029273 2.4495117285 -0.6566850209 H -0.9184586419 3.1855569822 -0.2569171229 H -2.3796135388 2.6012410776 -0.3290316553 O 0.9507734986 1.3170433025 -1.1996194860 H 1.3730976527 1.5614034696 -2.0526767506 H 1.5635739240 1.5622778596 -0.4682357899 O -2.4285369039 -0.0902454252 -0.7598274808 H -3.1983339991 -0.2001668954 -1.3467073417 H -16.4888135437 0.6381185101 4.6559782679 O -0.2892384857 -1.0749916140 -1.8146908150 H 0.5558768030 -1.4922033938 -2.1088812540 H -0.9694539047 -1.7707039677 -1.6820439107 O -0.9842551911 1.2817964555 -2.9721279288 H -1.0283487689 0.6762513604 -3.7427898568 H -1.4336016376 2.1179592644 -3.2038110070 O -0.4337416132 0.1067377762 0.7794887061 H 0.3637960487 -0.3801932621 1.0937982592 H -1.2365656433 -0.2439391311 1.2415033688 N -15.8406434396 0.7111978534 5.4641295438 H -15.1065254255 -0.0262549040 5.4152897690 H -15.3612365598 1.5974422240 5.4833694688 H -16.3267273258 0.5294257592 6.3359652817 23 # ORCA AIMD Position Step 615, t=615.00 fs, E_Pot=-756.27164136 Hartree Al -0.8969042692 0.6361165115 -1.0724051396 O -1.4569582438 2.4456214537 -0.6579561530 H -0.9135482736 3.1772850482 -0.2489350563 H -2.3809164325 2.5931071372 -0.3330500030 O 0.9561844186 1.3166116723 -1.2002132518 H 1.3773359572 1.5647106877 -2.0584566661 H 1.5755833877 1.5640834850 -0.4736213663 O -2.4253494649 -0.0877448899 -0.7590924539 H -3.1880395942 -0.1903835098 -1.3465673109 H -16.5066113157 0.6367207209 4.6630169888 O -0.2865336583 -1.0737447437 -1.8145958296 H 0.5561375051 -1.4886886219 -2.1176119566 H -0.9671079187 -1.7677316061 -1.6843045066 O -0.9794333088 1.2809849178 -2.9746072836 H -1.0267866565 0.6878046458 -3.7536406934 H -1.4280752715 2.1201386017 -3.1970401977 O -0.4312897859 0.1096843159 0.7764711975 H 0.3620278863 -0.3792913014 1.0903644996 H -1.2405449383 -0.2445534131 1.2324487246 N -15.8685759444 0.7091362304 5.4748171694 H -15.1189564118 -0.0261762668 5.4158644802 H -15.3685320054 1.6168264594 5.4952282509 H -16.3522356247 0.5367734908 6.3681559364 23 # ORCA AIMD Position Step 616, t=616.00 fs, E_Pot=-756.27125872 Hartree Al -0.8940701058 0.6353039664 -1.0748575804 O -1.4541321018 2.4423938751 -0.6588101679 H -0.9115078699 3.1645779393 -0.2442898655 H -2.3806490710 2.5824500878 -0.3380089902 O 0.9617261346 1.3162399465 -1.2007714173 H 1.3806380752 1.5680587317 -2.0623211944 H 1.5870413856 1.5653587391 -0.4805496240 O -2.4223864816 -0.0852401895 -0.7583969157 H -3.1800863153 -0.1807824818 -1.3459301179 H -16.5258509910 0.6357359120 4.6693802897 O -0.2834635094 -1.0725598514 -1.8146744670 H 0.5544452155 -1.4846979946 -2.1253692700 H -0.9660328500 -1.7659612180 -1.6862740110 O -0.9745130026 1.2800447766 -2.9769688339 H -1.0260300793 0.6990605277 -3.7653250684 H -1.4236554844 2.1240008108 -3.1915944701 O -0.4287989009 0.1127323109 0.7735010690 H 0.3580356339 -0.3785903550 1.0879574262 H -1.2416230399 -0.2448393650 1.2217328085 N -15.8956486006 0.7066365459 5.4855157819 H -15.1350318536 -0.0245617431 5.4143731358 H -15.3781919018 1.6387003348 5.5070351198 H -16.3819129075 0.5457638589 6.4028351635 23 # ORCA AIMD Position Step 617, t=617.00 fs, E_Pot=-756.27019537 Hartree Al -0.8911544809 0.6343710699 -1.0773603756 O -1.4512829545 2.4397212478 -0.6593127702 H -0.9115324149 3.1490495775 -0.2421089101 H -2.3786700498 2.5695596084 -0.3437503552 O 0.9674303129 1.3159525956 -1.2013876847 H 1.3824062806 1.5710712001 -2.0633483649 H 1.5979120435 1.5660612095 -0.4886046116 O -2.4195524653 -0.0827228679 -0.7576635673 H -3.1763632519 -0.1717132686 -1.3461111981 H -16.5474283181 0.6353367825 4.6751464503 O -0.2801106112 -1.0714258312 -1.8149005521 H 0.5518282093 -1.4807512085 -2.1324859880 H -0.9659495485 -1.7652175088 -1.6880311246 O -0.9695411872 1.2790554024 -2.9792493228 H -1.0259484158 0.7098341240 -3.7775734803 H -1.4197591820 2.1286835869 -3.1871135178 O -0.4263718286 0.1159178128 0.7705589475 H 0.3532996584 -0.3788805717 1.0870435173 H -1.2396834001 -0.2446721787 1.2093489708 N -15.9215715483 0.7042274402 5.4966740260 H -15.1565527481 -0.0203645525 5.4119692430 H -15.3951783560 1.6542686023 5.5183056772 H -16.4122709083 0.5566264455 6.4330854357 23 # ORCA AIMD Position Step 618, t=618.00 fs, E_Pot=-756.26987114 Hartree Al -0.8881318259 0.6333224098 -1.0799187473 O -1.4484828428 2.4373864973 -0.6596067499 H -0.9117347615 3.1337818598 -0.2406059960 H -2.3756810571 2.5549047958 -0.3497970856 O 0.9732724113 1.3157445615 -1.2021067710 H 1.3826107547 1.5737079472 -2.0618524137 H 1.6085239932 1.5662854304 -0.4969189081 O -2.4168419804 -0.0801968443 -0.7568817379 H -3.1772523167 -0.1632942968 -1.3473274645 H -16.5715432607 0.6357417877 4.6811552111 O -0.2766170699 -1.0703487557 -1.8152287352 H 0.5497897632 -1.4775813309 -2.1395024944 H -0.9660965890 -1.7648095782 -1.6897440933 O -0.9645800621 1.2781098744 -2.9815175992 H -1.0263698862 0.7201902896 -3.7897416796 H -1.4155519759 2.1328539371 -3.1831129385 O -0.4240331391 0.1192950415 0.7675969643 H 0.3492226901 -0.3808093912 1.0879603403 H -1.2357794885 -0.2443395686 1.1958702811 N -15.9463344650 0.7022966187 5.5085560429 H -15.1837188733 -0.0138862426 5.4097459641 H -15.4221844301 1.6584737569 5.5286959289 H -16.4406909158 0.5691127696 6.4537947283 23 # ORCA AIMD Position Step 619, t=619.00 fs, E_Pot=-756.27076155 Hartree Al -0.8849812668 0.6321635401 -1.0825384434 O -1.4457869978 2.4351444491 -0.6598656948 H -0.9099984911 3.1221777646 -0.2377079073 H -2.3729040137 2.5390669233 -0.3554642530 O 0.9791828636 1.3155867079 -1.2029099656 H 1.3817569312 1.5762666244 -2.0592964910 H 1.6193347288 1.5661722808 -0.5044815027 O -2.4143546499 -0.0776792225 -0.7561205599 H -3.1813946794 -0.1554284031 -1.3485099389 H -16.5977315934 0.6371574281 4.6888997778 O -0.2731207086 -1.0693506499 -1.8156155087 H 0.5496170329 -1.4758050870 -2.1469066520 H -0.9655943318 -1.7639126451 -1.6915980685 O -0.9596876365 1.2772820900 -2.9838491289 H -1.0270943287 0.7302822744 -3.8010058304 H -1.4103172062 2.1353905787 -3.1791614319 O -0.4217124263 0.1229017589 0.7645707313 H 0.3464800768 -0.3844991529 1.0906804167 H -1.2317731154 -0.2444189088 1.1822337029 N -15.9701519503 0.7010751806 5.5211627899 H -15.2151362048 -0.0067313120 5.4086007834 H -15.4594394630 1.6502824916 5.5380176884 H -16.4659403780 0.5824426457 6.4628010913 23 # ORCA AIMD Position Step 620, t=620.00 fs, E_Pot=-756.27204664 Hartree Al -0.8816866481 0.6309026039 -1.0852228117 O -1.4431928725 2.4328315651 -0.6602202704 H -0.9052535150 3.1163155891 -0.2320482197 H -2.3714840394 2.5226576543 -0.3600522076 O 0.9850797907 1.3154415315 -1.2037276932 H 1.3806405336 1.5792411482 -2.0577183847 H 1.6306339343 1.5657978923 -0.5105133912 O -2.4122437867 -0.0751928829 -0.7554896406 H -3.1865153285 -0.1479402783 -1.3479444101 H -16.6252119826 0.6396912375 4.6999967506 O -0.2696906695 -1.0684643006 -1.8160414055 H 0.5517194204 -1.4756004674 -2.1548504686 H -0.9638385323 -1.7619866014 -1.6937261569 O -0.9549006133 1.2766055933 -2.9862992396 H -1.0279146233 0.7401467518 -3.8106528753 H -1.4037388438 2.1359171823 -3.1750004764 O -0.4192781345 0.1267290475 0.7614707888 H 0.3447703253 -0.3893936415 1.0947200370 H -1.2295609118 -0.2454717018 1.1693364908 N -15.9933814339 0.7006081608 5.5342499065 H -15.2482717822 -0.0013717027 5.4091632240 H -15.5047647354 1.6326509338 5.5462165252 H -16.4883154335 0.5954007468 6.4612063681 23 # ORCA AIMD Position Step 621, t=621.00 fs, E_Pot=-756.27224544 Hartree Al -0.8782356340 0.6295496137 -1.0879720601 O -1.4406223468 2.4304396809 -0.6606995762 H -0.8983484843 3.1158298292 -0.2237085021 H -2.3718751838 2.5062283667 -0.3630564750 O 0.9909111777 1.3152834331 -1.2044802696 H 1.3799543019 1.5830716980 -2.0588085471 H 1.6423364944 1.5650984763 -0.5147544659 O -2.4106370531 -0.0727550334 -0.7550819306 H -3.1906224996 -0.1407132213 -1.3441918029 H -16.6533652110 0.6432770710 4.7155078132 O -0.2662974420 -1.0677236976 -1.8165209518 H 0.5554253401 -1.4765989192 -2.1630417297 H -0.9607463027 -1.7590276571 -1.6961704209 O -0.9502236603 1.2760696215 -2.9888864339 H -1.0286494371 0.7495741382 -3.8183413923 H -1.3959961275 2.1349867167 -3.1705740758 O -0.4166105747 0.1307127219 0.7583383594 H 0.3431147867 -0.3944596067 1.0992755488 H -1.2301910129 -0.2476729853 1.1575892711 N -16.0164321333 0.7006898828 5.5473941153 H -15.2803640950 -0.0002994781 5.4118194162 H -15.5537174221 1.6124824271 5.5533279616 H -16.5096459787 0.6065024730 6.4532724033 23 # ORCA AIMD Position Step 622, t=622.00 fs, E_Pot=-756.27115151 Hartree Al -0.8746188122 0.6281143930 -1.0907839463 O -1.4379581528 2.4280951722 -0.6612322809 H -0.8917303026 3.1182651616 -0.2140765842 H -2.3735395539 2.4902006981 -0.3642990796 O 0.9966827775 1.3151138758 -1.2051284698 H 1.3799356091 1.5879002191 -2.0630635099 H 1.6539730714 1.5638700646 -0.5175209024 O -2.4095771585 -0.0703686666 -0.7549348936 H -3.1928699203 -0.1337514424 -1.3367154481 H -16.6820541223 0.6476418690 4.7355134146 O -0.2628319341 -1.0671519376 -1.8170950162 H 0.5593611439 -1.4780617306 -2.1708826429 H -0.9567787877 -1.7555759493 -1.6988819807 O -0.9456295547 1.2756314181 -2.9915905109 H -1.0291788093 0.7581029984 -3.8242207444 H -1.3876595629 2.1338904216 -3.1659837673 O -0.4136673959 0.1347498862 0.7552572674 H 0.3404609767 -0.3986083292 1.1035038698 H -1.2333942376 -0.2506059237 1.1467034994 N -16.0396522898 0.7008529075 5.5600902431 H -15.3095852351 -0.0049328900 5.4168452456 H -15.6003863309 1.5994797939 5.5594117829 H -16.5329683047 0.6142318417 6.4456020260 23 # ORCA AIMD Position Step 623, t=623.00 fs, E_Pot=-756.27074645 Hartree Al -0.8708270247 0.6266068812 -1.0936551194 O -1.4351105403 2.4259667193 -0.6617007527 H -0.8882064003 3.1205429782 -0.2049885761 H -2.3751248489 2.4748689499 -0.3639158581 O 1.0024521249 1.3149627786 -1.2057042740 H 1.3802697391 1.5934654257 -2.0695051139 H 1.6648794609 1.5618516205 -0.5194896109 O -2.4090010331 -0.0680228993 -0.7550148069 H -3.1939346413 -0.1271905479 -1.3261200886 H -16.7117442540 0.6523173733 4.7589464845 O -0.2591635152 -1.0667536177 -1.8178101230 H 0.5621584591 -1.4792238073 -2.1777514916 H -0.9527229371 -1.7524881098 -1.7017626380 O -0.9410755170 1.2752431163 -2.9943633202 H -1.0294582447 0.7651253342 -3.8288381822 H -1.3794193560 2.1341220006 -3.1614012435 O -0.4105080478 0.1387300188 0.7523248919 H 0.3362608966 -0.4011023273 1.1067986402 H -1.2377806378 -0.2533456991 1.1358584000 N -16.0631904765 0.7005804889 5.5719094376 H -15.3357686217 -0.0148805681 5.4245503393 H -15.6396085025 1.6020952098 5.5645347829 H -16.5614074516 0.6173918620 6.4449891690 23 # ORCA AIMD Position Step 624, t=624.00 fs, E_Pot=-756.27208050 Hartree Al -0.8668574419 0.6250363997 -1.0965800971 O -1.4320602012 2.4241771239 -0.6620060140 H -0.8897153358 3.1204147541 -0.1978210370 H -2.3750599887 2.4604329821 -0.3622144963 O 1.0082881573 1.3148734890 -1.2062993515 H 1.3803216418 1.5992261090 -2.0761801841 H 1.6744797222 1.5588433518 -0.5213515462 O -2.4087590684 -0.0656983370 -0.7552345594 H -3.1956955867 -0.1212495560 -1.3138733150 H -16.7433366916 0.6567054576 4.7837726894 O -0.2552072863 -1.0665187432 -1.8186954033 H 0.5631004107 -1.4796158936 -2.1832820058 H -0.9493290905 -1.7505524284 -1.7047206243 O -0.9365302067 1.2748832491 -2.9971478243 H -1.0295124169 0.7700834840 -3.8328681146 H -1.3717501989 2.1366842459 -3.1569761960 O -0.4072680120 0.1425683136 0.7496187720 H 0.3307787360 -0.4017950012 1.1089585687 H -1.2416028182 -0.2548151860 1.1241316905 N -16.0869188269 0.6997028151 5.5826996317 H -15.3602002708 -0.0281023948 5.4352542594 H -15.6697934720 1.6217066543 5.5688911724 H -16.5962780599 0.6155214592 6.4551269970 23 # ORCA AIMD Position Step 625, t=625.00 fs, E_Pot=-756.27338266 Hartree Al -0.8627159627 0.6234122812 -1.0995517565 O -1.4288593466 2.4227544591 -0.6621108532 H -0.8966716730 3.1172495285 -0.1929647751 H -2.3722146923 2.4470186406 -0.3595085603 O 1.0142273390 1.3148803439 -1.2070243668 H 1.3795239904 1.6046268450 -2.0810897551 H 1.6825312444 1.5547999094 -0.5235109649 O -2.4086719192 -0.0633752610 -0.7554941155 H -3.2003462412 -0.1161432354 -1.3016448733 H -16.7777151593 0.6601975897 4.8076091829 O -0.2509693002 -1.0664345266 -1.8197479939 H 0.5624418935 -1.4792338963 -2.1875204798 H -0.9469483916 -1.7501175481 -1.7077235866 O -0.9319926817 1.2745753245 -2.9998994492 H -1.0294094725 0.7726844811 -3.8367911247 H -1.3646763002 2.1415805108 -3.1527859597 O -0.4041065374 0.1462284549 0.7471715230 H 0.3250392438 -0.4011319301 1.1102006957 H -1.2435636041 -0.2541854302 1.1109211535 N -16.1105640672 0.6985423376 5.5926862831 H -15.3847867920 -0.0417836557 5.4491128394 H -15.6934191092 1.6511371408 5.5729500090 H -16.6357819116 0.6091135569 6.4744955285 23 # ORCA AIMD Position Step 626, t=626.00 fs, E_Pot=-756.27319318 Hartree Al -0.8584132206 0.6217422965 -1.1025655576 O -1.4256039779 2.4216209596 -0.6620574475 H -0.9078763459 3.1121927963 -0.1896737408 H -2.3663721222 2.4346506422 -0.3559816468 O 1.0202534020 1.3149903576 -1.2079644331 H 1.3776990755 1.6093668579 -2.0830487870 H 1.6892345417 1.5498540305 -0.5259514205 O -2.4086095667 -0.0610381439 -0.7557344665 H -3.2091456725 -0.1119774864 -1.2904255804 H -16.8151226280 0.6623015386 4.8286967839 O -0.2465470959 -1.0664959104 -1.8209332517 H 0.5613344313 -1.4785191224 -2.1909237055 H -0.9453679091 -1.7509322883 -1.7108218449 O -0.9274882517 1.2743798104 -3.0026025033 H -1.0292283919 0.7730383986 -3.8406696400 H -1.3577747856 2.1478097999 -3.1488539698 O -0.4011445859 0.1497299599 0.7449626567 H 0.3204351247 -0.3999166507 1.1110135615 H -1.2433618269 -0.2511660889 1.0961778254 N -16.1339671141 0.6976329268 5.6023415820 H -15.4112053410 -0.0533413553 5.4659688258 H -15.7146295480 1.6796402836 5.5773831700 H -16.6757718326 0.5994080241 6.4976481535 23 # ORCA AIMD Position Step 627, t=627.00 fs, E_Pot=-756.27216552 Hartree Al -0.8539599653 0.6200315840 -1.1056230300 O -1.4223979207 2.4206200533 -0.6619555861 H -0.9209336324 3.1077524278 -0.1862999649 H -2.3583507643 2.4232256596 -0.3516291583 O 1.0262996863 1.3151771742 -1.2091493587 H 1.3751847650 1.6135478609 -2.0821175007 H 1.6951616973 1.5442708875 -0.5282914638 O -2.4085459742 -0.0586779533 -0.7559683568 H -3.2216070961 -0.1087025046 -1.2800249828 H -16.8547383192 0.6626976258 4.8465663743 O -0.2420874779 -1.0667107722 -1.8222002490 H 0.5613386411 -1.4781330778 -2.1941573904 H -0.9439344888 -1.7522941687 -1.7141271366 O -0.9230514850 1.2743652266 -3.0052688401 H -1.0290326482 0.7716398387 -3.8441231166 H -1.3504096960 2.1538459646 -3.1452221083 O -0.3984194449 0.1531308312 0.7429331728 H 0.3181439158 -0.3989119823 1.1118947788 H -1.2417906605 -0.2460808433 1.0804107756 N -16.1572016909 0.6974109490 5.6121281105 H -15.4403411196 -0.0611048810 5.4853162935 H -15.7368780009 1.6982619322 5.5828543389 H -16.7118002480 0.5879444358 6.5185107840 23 # ORCA AIMD Position Step 628, t=628.00 fs, E_Pot=-756.27177714 Hartree Al -0.8493681030 0.6182842329 -1.1087282403 O -1.4193142757 2.4195830361 -0.6619366300 H -0.9331644849 3.1067341473 -0.1809921143 H -2.3497134591 2.4125147435 -0.3463094896 O 1.0322663424 1.3153870514 -1.2105434542 H 1.3727715828 1.6176698378 -2.0795447577 H 1.7010233707 1.5383575456 -0.5300038096 O -2.4085509805 -0.0562919465 -0.7562678323 H -3.2356606882 -0.1061446227 -1.2692841643 H -16.8946928410 0.6612320598 4.8620362302 O -0.2377226502 -1.0671004226 -1.8235055401 H 0.5637048042 -1.4786068721 -2.1977682468 H -0.9418760500 -1.7533947986 -1.7177628667 O -0.9187068980 1.2745756355 -3.0079196072 H -1.0288706282 0.7691825099 -3.8465506143 H -1.3420714904 2.1583409629 -3.1420231740 O -0.3958703350 0.1564935427 0.7410144075 H 0.3185848850 -0.3984465758 1.1130799232 H -1.2404310673 -0.2397393060 1.0645201152 N -16.1805308865 0.6981041413 5.6223267099 H -15.4720436289 -0.0645978214 5.5063435615 H -15.7620458793 1.7020256427 5.5898786931 H -16.7406667823 0.5762102695 6.5328002219 23 # ORCA AIMD Position Step 629, t=629.00 fs, E_Pot=-756.27270306 Hartree Al -0.8446505058 0.6165074745 -1.1118843404 O -1.4163622463 2.4184215824 -0.6620817178 H -0.9427583459 3.1107500999 -0.1727181285 H -2.3421935908 2.4022110374 -0.3398787613 O 1.0380489003 1.3155553420 -1.2120593828 H 1.3714687373 1.6224612881 -2.0772366199 H 1.7073695470 1.5323668302 -0.5307102335 O -2.4087271603 -0.0538826617 -0.7567151113 H -3.2487324052 -0.1040922339 -1.2568650366 H -16.9325600524 0.6578976481 4.8766110523 O -0.2335132146 -1.0676960548 -1.8248341295 H 0.5687552499 -1.4800304359 -2.2018858960 H -0.9386630574 -1.7537042316 -1.7218120681 O -0.9144577484 1.2750099927 -3.0105619063 H -1.0287881352 0.7663414621 -3.8474238603 H -1.3326228269 2.1606553376 -3.1395119049 O -0.3933692713 0.1598525919 0.7391557047 H 0.3212091129 -0.3982566496 1.1144199556 H -1.2409903758 -0.2331326161 1.0495144264 N -16.2042990859 0.6997203868 5.6329998112 H -15.5052046853 -0.0644527585 5.5280174105 H -15.7903708169 1.6902087101 5.5987683357 H -16.7610224619 0.5654577453 6.5389276617 23 # ORCA AIMD Position Step 630, t=630.00 fs, E_Pot=-756.27401897 Hartree Al -0.8398278618 0.6147102966 -1.1150878277 O -1.4134860813 2.4171942190 -0.6623624810 H -0.9495582859 3.1191177163 -0.1620390265 H -2.3369367640 2.3919730515 -0.3323773711 O 1.0435744925 1.3156305473 -1.2136010595 H 1.3721281118 1.6285745239 -2.0768192643 H 1.7143490656 1.5264129660 -0.5304289924 O -2.4091303978 -0.0514499621 -0.7573635525 H -3.2588892110 -0.1023770917 -1.2419139804 H -16.9662095541 0.6528224385 4.8916025784 O -0.2294243358 -1.0685292827 -1.8262064319 H 0.5757172273 -1.4819650046 -2.2061377416 H -0.9342520732 -1.7532030511 -1.7262850976 O -0.9102801512 1.2756191758 -3.0131729959 H -1.0288652633 0.7635572615 -3.8465835572 H -1.3223908295 2.1611225376 -3.1380392910 O -0.3907893109 0.1631995922 0.7373411429 H 0.3247589594 -0.3976719493 1.1154975928 H -1.2444777793 -0.2270258799 1.0361275604 N -16.2288233779 0.7020315405 5.6440251695 H -15.5380391765 -0.0621385972 5.5491929411 H -15.8204388733 1.6664465232 5.6095888293 H -16.7735646153 0.5565642204 6.5382592740 23 # ORCA AIMD Position Step 631, t=631.00 fs, E_Pot=-756.27405768 Hartree Al -0.8349233516 0.6129033585 -1.1183306703 O -1.4106148352 2.4160797273 -0.6626430839 H -0.9547619589 3.1291680522 -0.1509138531 H -2.3339802628 2.3815158652 -0.3241821515 O 1.0488280262 1.3155945400 -1.2151172472 H 1.3751224949 1.6362554033 -2.0787703099 H 1.7216851542 1.5204814547 -0.5295974120 O -2.4097223413 -0.0489873534 -0.7582100027 H -3.2656626474 -0.1009303470 -1.2244975990 H -16.9944604169 0.6462611482 4.9075491986 O -0.2253498792 -1.0696184818 -1.8276667774 H 0.5831472353 -1.4836541809 -2.2098379563 H -0.9290854991 -1.7523884592 -1.7311257601 O -0.9061270334 1.2763226340 -3.0156987756 H -1.0292189864 0.7609503076 -3.8443426380 H -1.3120575164 2.1608636583 -3.1379929384 O -0.3880765945 0.1664917679 0.7355834314 H 0.3278450162 -0.3960133507 1.1158847124 H -1.2506049972 -0.2216502986 1.0246062754 N -16.2543297425 0.7045503105 5.6551509221 H -15.5686706744 -0.0593653507 5.5687683979 H -15.8492390466 1.6385830066 5.6221345419 H -16.7809235134 0.5499142584 6.5349316811 23 # ORCA AIMD Position Step 632, t=632.00 fs, E_Pot=-756.27278209 Hartree Al -0.8299580711 0.6110975747 -1.1216029877 O -1.4077201409 2.4152840036 -0.6627412275 H -0.9599486043 3.1376480645 -0.1417161266 H -2.3322579166 2.3706494670 -0.3160012935 O 1.0538536692 1.3154679060 -1.2166328788 H 1.3802329110 1.6452110034 -2.0821247440 H 1.7288450270 1.5144750119 -0.5288872480 O -2.4103624339 -0.0464790729 -0.7591978030 H -3.2702076208 -0.0997917357 -1.2055444046 H -17.0174292014 0.6385643807 4.9239954475 O -0.2211664891 -1.0709599115 -1.8292610959 H 0.5896593309 -1.4843889788 -2.2123310661 H -0.9238865260 -1.7520589154 -1.7362482062 O -0.9019399327 1.2770391856 -3.0180673060 H -1.0300035955 0.7583419734 -3.8414102083 H -1.3023974584 2.1612872168 -3.1397089337 O -0.3852791015 0.1696781898 0.7339039331 H 0.3295063756 -0.3929637420 1.1153962547 H -1.2578490675 -0.2166867771 1.0147222474 N -16.2809065542 0.7066004518 5.6660643033 H -15.5957911884 -0.0574093412 5.5858480440 H -15.8727381273 1.6171042429 5.6359669730 H -16.7871423550 0.5453437145 6.5351012855 23 # ORCA AIMD Position Step 633, t=633.00 fs, E_Pot=-756.27238701 Hartree Al -0.8249505540 0.6093029808 -1.1248961824 O -1.4048376451 2.4149494320 -0.6625035789 H -0.9661482333 3.1421723517 -0.1362003348 H -2.3301918855 2.3592856059 -0.3086855829 O 1.0587263680 1.3152964115 -1.2182351488 H 1.3868238206 1.6547484623 -2.0849813931 H 1.7353007410 1.5082914615 -0.5289108576 O -2.4108432945 -0.0439022925 -0.7602410950 H -3.2747588869 -0.0990760171 -1.1864545534 H -17.0365320686 0.6301329546 4.9395454451 O -0.2167945256 -1.0725302059 -1.8310146862 H 0.5945493215 -1.4838198420 -2.2132885255 H -0.9193096483 -1.7529520760 -1.7415839752 O -0.8976716171 1.2777209348 -3.0202103109 H -1.0313775394 0.7554190289 -3.8386105925 H -1.2939552463 2.1633848131 -3.1433885519 O -0.3825240744 0.1727294469 0.7323096926 H 0.3295354180 -0.3887615597 1.1142244585 H -1.2641330632 -0.2115438636 1.0060239978 N -16.3084334789 0.7076021987 5.6765095718 H -15.6190727170 -0.0566670568 5.5998525743 H -15.8877421931 1.6105548795 5.6505866081 H -16.7963730131 0.5423568957 6.5449624167 23 # ORCA AIMD Position Step 634, t=634.00 fs, E_Pot=-756.27376950 Hartree Al -0.8199208185 0.6075319368 -1.1282019366 O -1.4020512501 2.4151052365 -0.6618584952 H -0.9733863256 3.1420306948 -0.1349202630 H -2.3264500583 2.3474345703 -0.3029775050 O 1.0635099478 1.3151269191 -1.2200270952 H 1.3941706489 1.6640895214 -2.0854613157 H 1.7407482794 1.5018930405 -0.5299619710 O -2.4109656433 -0.0412374898 -0.7612598986 H -3.2814999075 -0.0988964655 -1.1685226409 H -17.0540847740 0.6213892048 4.9522453496 O -0.2122422310 -1.0742963567 -1.8329187086 H 0.5980762287 -1.4820983445 -2.2128445495 H -0.9156131721 -1.7554061040 -1.7471133019 O -0.8933081959 1.2783719433 -3.0220854992 H -1.0334474842 0.7519554344 -3.8365450711 H -1.2868346109 2.1672065097 -3.1490341663 O -0.3799660981 0.1756523530 0.7307805405 H 0.3284547625 -0.3841469660 1.1129031473 H -1.2676740726 -0.2057238136 0.9981547875 N -16.3365178253 0.7074381144 5.6864548379 H -15.6392040749 -0.0566002644 5.6105644880 H -15.8944788623 1.6198777140 5.6656178297 H -16.8109763280 0.5406813920 6.5675659011 23 # ORCA AIMD Position Step 635, t=635.00 fs, E_Pot=-756.27497133 Hartree Al -0.8149002605 0.6057961521 -1.1315106090 O -1.3994589048 2.4156595257 -0.6608419715 H -0.9806550925 3.1384088531 -0.1370597768 H -2.3205289290 2.3351338902 -0.2992632420 O 1.0682296213 1.3149864415 -1.2220825660 H 1.4017448549 1.6727013612 -2.0825217840 H 1.7452136752 1.4953113888 -0.5318933120 O -2.4106175791 -0.0384715762 -0.7622242407 H -3.2911854393 -0.0992760192 -1.1522647455 H -17.0725939116 0.6127701967 4.9602706796 O -0.2076082322 -1.0762269411 -1.8349318996 H 0.6013672152 -1.4798238276 -2.2115500893 H -0.9125423278 -1.7592190719 -1.7528682317 O -0.8888737521 1.2790411873 -3.0236931287 H -1.0362320100 0.7479707921 -3.8353371705 H -1.2806856280 2.1718198466 -3.1564411182 O -0.3777264173 0.1784888707 0.7292722697 H 0.3272211823 -0.3801087408 1.1121446561 H -1.2676365325 -0.1990789330 0.9910100387 N -16.3645967076 0.7064813140 5.6961911194 H -15.6575489750 -0.0561091278 5.6181265405 H -15.8970582384 1.6379966425 5.6807670365 H -16.8304594387 0.5406746441 6.6006955226 23 # ORCA AIMD Position Step 636, t=636.00 fs, E_Pot=-756.27454285 Hartree Al -0.8099194050 0.6041072209 -1.1348175934 O -1.3971375234 2.4164235379 -0.6595868730 H -0.9862180619 3.1340016113 -0.1406957012 H -2.3129678763 2.3224325008 -0.2974618748 O 1.0728700782 1.3148703386 -1.2244166406 H 1.4094011592 1.6805063242 -2.0764159523 H 1.7490125719 1.4886297339 -0.5341641314 O -2.4098168952 -0.0356023704 -0.7631583141 H -3.3026316721 -0.1000910791 -1.1373300114 H -17.0937147377 0.6047845922 4.9629557163 O -0.2030377261 -1.0783024195 -1.8369992442 H 0.6059093531 -1.4777861637 -2.2101304192 H -0.9094286935 -1.7637715416 -1.7589190954 O -0.8844142648 1.2797914829 -3.0250785072 H -1.0396235592 0.7437770568 -3.8345720003 H -1.2749099451 2.1757682574 -3.1652479627 O -0.3758389705 0.1812987431 0.7277294702 H 0.3266805451 -0.3774490142 1.1125340713 H -1.2644032875 -0.1919106239 0.9848328908 N -16.3921918526 0.7052580760 5.7062162621 H -15.6757126082 -0.0540055530 5.6229927963 H -15.9011449417 1.6551137221 5.6956687608 H -16.8522802947 0.5431275369 6.6378945346 23 # ORCA AIMD Position Step 637, t=637.00 fs, E_Pot=-756.27332767 Hartree Al -0.8050039718 0.6024750656 -1.1381234240 O -1.3951123346 2.4171791481 -0.6582735446 H -0.9882843906 3.1319518491 -0.1435491946 H -2.3051328925 2.3093739427 -0.2970582248 O 1.0773904240 1.3147443877 -1.2269813545 H 1.4173839265 1.6879088898 -2.0685837238 H 1.7525697592 1.4819195537 -0.5360503649 O -2.4086719645 -0.0326334736 -0.7641195215 H -3.3133324548 -0.1011082176 -1.1228536960 H -17.1175501216 0.5980600975 4.9614440928 O -0.1986534069 -1.0805203349 -1.8390780878 H 0.6128232092 -1.4765991486 -2.2091393449 H -0.9054998927 -1.7683463540 -1.7653430729 O -0.8799738839 1.2806657104 -3.0263149908 H -1.0434191050 0.7398274288 -3.8335134050 H -1.2689554502 2.1777734811 -3.1750290270 O -0.3742286394 0.1841338275 0.7261054517 H 0.3270969545 -0.3764166287 1.1142740928 H -1.2594169983 -0.1848821589 0.9801306255 N -16.4190709805 0.7041712944 5.7169681168 H -15.6950438962 -0.0495125894 5.6258180483 H -15.9114574087 1.6635980041 5.7098661725 H -16.8736535977 0.5486675748 6.6718073493 23 # ORCA AIMD Position Step 638, t=638.00 fs, E_Pot=-756.27293022 Hartree Al -0.8001721447 0.6009117806 -1.1414309892 O -1.3933365060 2.4177729101 -0.6570506568 H -0.9859094737 3.1342946399 -0.1440845936 H -2.2986691171 2.2960573317 -0.2972853327 O 1.0817466808 1.3145590662 -1.2296829528 H 1.4261629456 1.6956136120 -2.0610973722 H 1.7561842586 1.4751900399 -0.5369204899 O -2.4073011647 -0.0295714387 -0.7651591552 H -3.3208208631 -0.1020829827 -1.1080797932 H -17.1427119200 0.5933247411 4.9585455487 O -0.1944987596 -1.0828927824 -1.8411572386 H 0.6222527206 -1.4764038206 -2.2086805141 H -0.9002183156 -1.7724760366 -1.7721912900 O -0.8755801607 1.2816654724 -3.0274766957 H -1.0473729480 0.7365034930 -3.8314280315 H -1.2625450223 2.1772739727 -3.1853751938 O -0.3727367433 0.1870150107 0.7243784082 H 0.3279939932 -0.3765950594 1.1170930868 H -1.2546434391 -0.1787925171 0.9775102633 N -16.4452416768 0.7034278642 5.7286413464 H -15.7163160520 -0.0425463019 5.6273366133 H -15.9307181805 1.6596745079 5.7228925012 H -16.8927378924 0.5573808630 6.6968166731 23 # ORCA AIMD Position Step 639, t=639.00 fs, E_Pot=-756.27381818 Hartree Al -0.7954490604 0.5994281074 -1.1447380813 O -1.3916971963 2.4181892883 -0.6559674815 H -0.9796467938 3.1407563773 -0.1423333448 H -2.2947804399 2.2827144009 -0.2974018011 O 1.0859181535 1.3142743699 -1.2324227947 H 1.4361122117 1.7042422762 -2.0557498794 H 1.7598537973 1.4683769915 -0.5364666110 O -2.4057549379 -0.0264171064 -0.7663006485 H -3.3237047555 -0.1028551762 -1.0927500489 H -17.1672332376 0.5912579661 4.9576897454 O -0.1905199434 -1.0854340251 -1.8432594570 H 0.6332495553 -1.4768259941 -2.2083750761 H -0.8935205595 -1.7761511231 -1.7794512192 O -0.8712374257 1.2827482293 -3.0286136306 H -1.0512590717 0.7339066028 -3.8279199197 H -1.2557904332 2.1746793075 -3.1959473704 O -0.3711918426 0.1899237473 0.7225599041 H 0.3284642909 -0.3771464239 1.1204068206 H -1.2517635955 -0.1742393371 0.9773824169 N -16.4708541202 0.7030509701 5.7411564841 H -15.7395550115 -0.0338388331 5.6282665733 H -15.9593810654 1.6436334532 5.7343324177 H -16.9090782695 0.5687072265 6.7103583494 23 # ORCA AIMD Position Step 640, t=640.00 fs, E_Pot=-756.27482592 Hartree Al -0.7908564819 0.5980390243 -1.1480366382 O -1.3900637970 2.4185329756 -0.6549662086 H -0.9714059315 3.1489222458 -0.1397651060 H -2.2936227063 2.2697863682 -0.2969642692 O 1.0899272424 1.3138825342 -1.2351433627 H 1.4471998985 1.7139641729 -2.0532197357 H 1.7632317462 1.4613454207 -0.5348039821 O -2.4039846392 -0.0231668955 -0.7675265524 H -3.3223871392 -0.1034261478 -1.0772653968 H -17.1895314223 0.5923155601 4.9618076958 O -0.1865977143 -1.0881460518 -1.8454260623 H 0.6442188140 -1.4771881742 -2.2075682574 H -0.8858075536 -1.7798210222 -1.7870672573 O -0.8669300462 1.2838429655 -3.0297398004 H -1.0549337872 0.7317633678 -3.8230727504 H -1.2491155518 2.1711983205 -3.2064958888 O -0.3694896691 0.1928043936 0.7206906288 H 0.3276196916 -0.3771810497 1.1235659696 H -1.2513968975 -0.1713015450 0.9797487406 N -16.4961200009 0.7028830928 5.7542193921 H -15.7641317490 -0.0247864438 5.6292486015 H -15.9955872106 1.6197190853 5.7438392536 H -16.9235850271 0.5815337226 6.7131970818 23 # ORCA AIMD Position Step 641, t=641.00 fs, E_Pot=-756.27447724 Hartree Al -0.7864141699 0.5967593529 -1.1513148944 O -1.3883484896 2.4189427566 -0.6539354589 H -0.9635636293 3.1556461823 -0.1383036920 H -2.2941835277 2.2578993199 -0.2959430871 O 1.0938414972 1.3134156935 -1.2378555563 H 1.4588673846 1.7243217718 -2.0527760870 H 1.7657793056 1.4539438847 -0.5323585262 O -2.4018500001 -0.0198081605 -0.7687902136 H -3.3188452963 -0.1039607487 -1.0625049997 H -17.2091341181 0.5965859734 4.9724604884 O -0.1826042934 -1.0910102276 -1.8476953149 H 0.6537032557 -1.4768739136 -2.2056804663 H -0.8777484513 -1.7841842515 -1.7949600356 O -0.8626294967 1.2848788814 -3.0308387179 H -1.0583570614 0.7294729442 -3.8174174092 H -1.2430600129 2.1683575657 -3.2168372649 O -0.3676396184 0.1955858184 0.7188268429 H 0.3250892180 -0.3761583735 1.1261489330 H -1.2528279470 -0.1694351932 0.9840929685 N -16.5212580966 0.7025830933 5.7673998564 H -15.7890987936 -0.0170557282 5.6308381484 H -16.0353066550 1.5957728611 5.7511227801 H -16.9384403433 0.5943393212 6.7093829830 23 # ORCA AIMD Position Step 642, t=642.00 fs, E_Pot=-756.27313963 Hartree Al -0.7821388573 0.5955999344 -1.1545622539 O -1.3865325920 2.4195070594 -0.6527793698 H -0.9580156032 3.1585571595 -0.1393140018 H -2.2947821871 2.2477402982 -0.2946032189 O 1.0977515068 1.3129311995 -1.2406243181 H 1.4702111475 1.7344088302 -2.0527557919 H 1.7669875840 1.4460604963 -0.5296496249 O -2.3991721398 -0.0163198753 -0.7700389951 H -3.3156908233 -0.1047105704 -1.0494560707 H -17.2269779891 0.6037239266 4.9894301705 O -0.1784567509 -1.0939923799 -1.8500863339 H 0.6610067429 -1.4756049923 -2.2024706743 H -0.8699776283 -1.7898713586 -1.8030498686 O -0.8583094587 1.2858153737 -3.0318839806 H -1.0615575419 0.7263250350 -3.8116759528 H -1.2380060179 2.1673244442 -3.2267845368 O -0.3657492797 0.1982070022 0.7170226267 H 0.3212156645 -0.3740630889 1.1281001078 H -1.2544317540 -0.1676662790 0.9895122582 N -16.5464312755 0.7017010615 5.7802200015 H -15.8135716768 -0.0121321651 5.6335246267 H -16.0732383693 1.5815644748 5.7559419241 H -16.9567705593 0.6054361436 6.7055877210 23 # ORCA AIMD Position Step 643, t=643.00 fs, E_Pot=-756.27292296 Hartree Al -0.7780369605 0.5945733735 -1.1577715100 O -1.3846591529 2.4202147003 -0.6514658491 H -0.9556136545 3.1569305911 -0.1430558060 H -2.2937568618 2.2399388392 -0.2932915822 O 1.1017325350 1.3124823400 -1.2435266984 H 1.4803512871 1.7432892410 -2.0514621824 H 1.7665877164 1.4376655078 -0.5270502561 O -2.3958240983 -0.0126871687 -0.7712360039 H -3.3149193823 -0.1058899355 -1.0388243595 H -17.2453442118 0.6129759957 5.0107003216 O -0.1741579306 -1.0970552649 -1.8525898821 H 0.6664873717 -1.4735591765 -2.1981412919 H -0.8627627067 -1.7971120392 -1.8112827855 O -0.8539635522 1.2866576115 -3.0328648942 H -1.0645701942 0.7217795841 -3.8064243814 H -1.2339770396 2.1683751909 -3.2360616125 O -0.3639675366 0.2006344499 0.7153136711 H 0.3169356727 -0.3713402066 1.1296957174 H -1.2544939677 -0.1649651830 0.9950409702 N -16.5716088701 0.6999480874 5.7923101834 H -15.8371168751 -0.0108475692 5.6377696486 H -16.1053644261 1.5841078904 5.7582222292 H -16.9815720805 0.6134075503 6.7087537826 23 # ORCA AIMD Position Step 644, t=644.00 fs, E_Pot=-756.27424554 Hartree Al -0.7741195467 0.5936871933 -1.1609367791 O -1.3828022926 2.4209536541 -0.6500527362 H -0.9559633172 3.1519790068 -0.1485274013 H -2.2902002444 2.2348785701 -0.2921702738 O 1.1058108434 1.3120942008 -1.2466094135 H 1.4887614426 1.7503873546 -2.0479304784 H 1.7646688306 1.4288288552 -0.5246349402 O -2.3918022556 -0.0089093054 -0.7723814514 H -3.3166413033 -0.1075317282 -1.0307101879 H -17.2673348029 0.6232967534 5.0329241769 O -0.1697978890 -1.1001671688 -1.8551707513 H 0.6714030614 -1.4712954519 -2.1932586169 H -0.8559104010 -1.8056003298 -1.8196140169 O -0.8496160418 1.2874479470 -3.0338023559 H -1.0673642508 0.7157101334 -3.8018210311 H -1.2306147336 2.1707924779 -3.2442895041 O -0.3624186087 0.2028664004 0.7137148390 H 0.3134702671 -0.3686702001 1.1313934821 H -1.2519651666 -0.1605891330 0.9998989043 N -16.5964881439 0.6974807689 5.8035866617 H -15.8598867079 -0.0131863596 5.6439876030 H -16.1314265640 1.6029528184 5.7583314552 H -17.0141368143 0.6175577070 6.7226451314 23 # ORCA AIMD Position Step 645, t=645.00 fs, E_Pot=-756.27519204 Hartree Al -0.7703961354 0.5929495010 -1.1640533613 O -1.3810327150 2.4215402869 -0.6486750417 H -0.9576676039 3.1464060806 -0.1537973180 H -2.2842816564 2.2326469961 -0.2911047231 O 1.1099524660 1.3117491987 -1.2498615120 H 1.4954669923 1.7557237747 -2.0423323589 H 1.7616365389 1.4197109282 -0.5222036961 O -2.3872355299 -0.0050076275 -0.7735056621 H -3.3190838087 -0.1094487577 -1.0246974821 H -17.2957308996 0.6335907941 5.0526956719 O -0.1655127882 -1.1033090051 -1.8577832574 H 0.6773553366 -1.4695090335 -2.1885166403 H -0.8488936747 -1.8146284453 -1.8279907426 O -0.8453141398 1.2882347511 -3.0347479795 H -1.0698027635 0.7084845293 -3.7975487684 H -1.2273642007 2.1732778153 -3.2510559953 O -0.3611427753 0.2049200342 0.7122257541 H 0.3118040971 -0.3665727425 1.1335409978 H -1.2469143032 -0.1543071497 1.0037205052 N -16.6206689733 0.6948676365 5.8143268429 H -15.8825387346 -0.0183942825 5.6524843077 H -16.1547245103 1.6303417453 5.7572446984 H -17.0529386621 0.6180885586 6.7453779141 23 # ORCA AIMD Position Step 646, t=646.00 fs, E_Pot=-756.27479071 Hartree Al -0.7668744631 0.5923634427 -1.1671208842 O -1.3793778767 2.4217895886 -0.6474996372 H -0.9589294074 3.1433752199 -0.1567192465 H -2.2772425817 2.2329913079 -0.2896412100 O 1.1140782352 1.3113890717 -1.2532154321 H 1.5010506412 1.7599376680 -2.0358916808 H 1.7580742721 1.4105099956 -0.5194026453 O -2.3823110262 -0.0010113647 -0.7746533868 H -3.3195901826 -0.1113308438 -1.0201411218 H -17.3315596265 0.6429517221 5.0682627620 O -0.1614124988 -1.1064797895 -1.8603953537 H 0.6855165986 -1.4686926735 -2.1844107725 H -0.8411280703 -1.8234054932 -1.8363511545 O -0.8411036448 1.2890435091 -3.0357646941 H -1.0716869588 0.7008126540 -3.7929927272 H -1.2237309980 2.1745792353 -3.2560646081 O -0.3600686457 0.2068183104 0.7108391970 H 0.3122941804 -0.3651149119 1.1361685963 H -1.2405447391 -0.1464229490 1.0066054196 N -16.6439579632 0.6927462898 5.8249819894 H -15.9060049087 -0.0253072322 5.6633843710 H -16.1794033672 1.6563583453 5.7562910385 H -17.0943341949 0.6158013640 6.7708793809 23 # ORCA AIMD Position Step 647, t=647.00 fs, E_Pot=-756.27395901 Hartree Al -0.7635544433 0.5919308632 -1.1701417263 O -1.3777916451 2.4216041712 -0.6466503004 H -0.9584990906 3.1449303460 -0.1559845156 H -2.2709127690 2.2354447612 -0.2871649019 O 1.1180934657 1.3109322511 -1.2565671128 H 1.5064326967 1.7640366791 -2.0303678119 H 1.7545255296 1.4014218162 -0.5159576906 O -2.3771829520 0.0030526739 -0.7758596350 H -3.3160809948 -0.1129086590 -1.0165599636 H -17.3732728336 0.6507195278 5.0804932909 O -0.1575218402 -1.1096940052 -1.8630049048 H 0.6960089066 -1.4688835148 -2.1810098682 H -0.8322575768 -1.8313922395 -1.8446245871 O -0.8370079021 1.2898597292 -3.0368995719 H -1.0728389494 0.6934556025 -3.7875873739 H -1.2195088776 2.1740515437 -3.2592413660 O -0.3590317657 0.2085769269 0.7095487292 H 0.3145562130 -0.3638455624 1.1389314654 H -1.2347887673 -0.1376212943 1.0090228518 N -16.6664953787 0.6915700803 5.8358895995 H -15.9311836389 -0.0327338989 5.6765988492 H -16.2083740656 1.6732037295 5.7567678686 H -17.1342530076 0.6116637030 6.7924453018 23 # ORCA AIMD Position Step 648, t=648.00 fs, E_Pot=-756.27385902 Hartree Al -0.7604299052 0.5916531646 -1.1731177392 O -1.3761584010 2.4210375148 -0.6461442272 H -0.9563867723 3.1508104217 -0.1518841120 H -2.2669545079 2.2395025799 -0.2831667621 O 1.1219212391 1.3103036998 -1.2598136544 H 1.5124772074 1.7689418250 -2.0272446812 H 1.7513302755 1.3926249798 -0.5118707165 O -2.3719115119 0.0071676080 -0.7771349882 H -3.3080484065 -0.1140963271 -1.0138675335 H -17.4172548505 0.6563838357 5.0922417832 O -0.1537666699 -1.1129686670 -1.8656385645 H 0.7078076412 -1.4696436655 -2.1779527011 H -0.8223340103 -1.8385031306 -1.8527305448 O -0.8330193834 1.2906292337 -3.0381614587 H -1.0731847448 0.6869615354 -3.7811175193 H -1.2148766033 2.1719045891 -3.2607721014 O -0.3578373620 0.2101989240 0.7083538573 H 0.3177082736 -0.3620256538 1.1412708076 H -1.2315721051 -0.1286740575 1.0115520258 N -16.6886723118 0.6915383391 5.8471384671 H -15.9586691979 -0.0397340617 5.6918215447 H -16.2426663561 1.6768041543 5.7596878062 H -17.1695168011 0.6065480085 6.8053977857 23 # ORCA AIMD Position Step 649, t=649.00 fs, E_Pot=-756.27466676 Hartree Al -0.7574900554 0.5915323605 -1.1760465302 O -1.3743515057 2.4202715737 -0.6458822608 H -0.9537673373 3.1586107827 -0.1461702510 H -2.2660523689 2.2447977379 -0.2775578905 O 1.1255286035 1.3094652545 -1.2628957025 H 1.5195840385 1.7750103640 -2.0269545578 H 1.7485667159 1.3842829570 -0.5074956582 O -2.3664522243 0.0113275678 -0.7784619454 H -3.2968022383 -0.1150550640 -1.0124083436 H -17.4593342910 0.6595063253 5.1066725114 O -0.1500104706 -1.1163062038 -1.8683353942 H 0.7192524468 -1.4702885183 -2.1746675816 H -0.8118161487 -1.8451076085 -1.8605840979 O -0.8291028904 1.2912743975 -3.0395131047 H -1.0728090925 0.6815046776 -3.7738763701 H -1.2103478508 2.1691007157 -3.2610600178 O -0.3563437668 0.2116749307 0.7072624998 H 0.3208022473 -0.3590009174 1.1426888987 H -1.2319434804 -0.1200957014 1.0145476096 N -16.7109655724 0.6926018720 5.8586129206 H -15.9885687198 -0.0457734961 5.7085449655 H -16.2814634337 1.6670603998 5.7656479318 H -17.1984318099 0.6011407425 6.8081122822 23 # ORCA AIMD Position Step 650, t=650.00 fs, E_Pot=-756.27546138 Hartree Al -0.7547221581 0.5915696162 -1.1789207573 O -1.3723102080 2.4195248997 -0.6456970635 H -0.9521567706 3.1651802245 -0.1411098560 H -2.2675078557 2.2511582931 -0.2708479358 O 1.1289334860 1.3084290020 -1.2658205467 H 1.5275033736 1.7818185597 -2.0286063620 H 1.7461269705 1.3765563502 -0.5034394473 O -2.3606918702 0.0155349704 -0.7798038141 H -3.2848848864 -0.1161419913 -1.0128029796 H -17.4962468746 0.6597342482 5.1258113096 O -0.1461175942 -1.1196858740 -1.8711267867 H 0.7288602958 -1.4702230399 -2.1706795334 H -0.8013797737 -1.8518184381 -1.8681001803 O -0.8252079361 1.2917222978 -3.0408818265 H -1.0719512187 0.6768869034 -3.7666217940 H -1.2065790981 2.1669122638 -3.2606061169 O -0.3545243779 0.2129912741 0.7062890655 H 0.3232457203 -0.3545356576 1.1430101374 H -1.2355099955 -0.1119305860 1.0178886292 N -16.7338056361 0.6944603675 5.8700851461 H -16.0204855931 -0.0507243725 5.7261095530 H -16.3222274787 1.6479177668 5.7747309404 H -17.2210047608 0.5958956904 6.8022116668 23 # ORCA AIMD Position Step 651, t=651.00 fs, E_Pot=-756.27516950 Hartree Al -0.7521047150 0.5917675631 -1.1817320682 O -1.3700719772 2.4189617839 -0.6454208816 H -0.9525622220 3.1681073852 -0.1384944708 H -2.2695548841 2.2585380989 -0.2640441189 O 1.1321863878 1.3072425355 -1.2686478042 H 1.5355190773 1.7883879722 -2.0304585579 H 1.7438611606 1.3696036982 -0.5003463901 O -2.3545257621 0.0197900362 -0.7811201548 H -3.2749004107 -0.1177547373 -1.0156726405 H -17.5264793990 0.6568589372 5.1498844291 O -0.1420106812 -1.1230706286 -1.8740236828 H 0.7359790170 -1.4691950700 -2.1658272811 H -0.7916105621 -1.8591601157 -1.8752030115 O -0.8212873127 1.2919338186 -3.0421857485 H -1.0709349912 0.6727042669 -3.7603327734 H -1.2040964730 2.1662985267 -3.2598460273 O -0.3524698400 0.2141436390 0.7054447719 H 0.3249991289 -0.3489367345 1.1424832967 H -1.2405987082 -0.1038244235 1.0210243480 N -16.7575080655 0.6965787794 5.8812854501 H -16.0536192100 -0.0547789718 5.7437823216 H -16.3609958308 1.6270398321 5.7864649503 H -17.2389422310 0.5909857657 6.7923396496 23 # ORCA AIMD Position Step 652, t=652.00 fs, E_Pot=-756.27413228 Hartree Al -0.7496140366 0.5921249914 -1.1844750156 O -1.3677454610 2.4186502775 -0.6449439328 H -0.9550036861 3.1666170579 -0.1390406147 H -2.2702551839 2.2668325613 -0.2582790049 O 1.1353390981 1.3059592098 -1.2714537547 H 1.5428375907 1.7936712198 -2.0307497457 H 1.7417227847 1.3635638971 -0.4986519522 O -2.3479389541 0.0240842537 -0.7823922838 H -3.2679879619 -0.1201062293 -1.0212720114 H -17.5505698212 0.6508485363 5.1772380574 O -0.1376981365 -1.1264205828 -1.8770146824 H 0.7410647829 -1.4673874552 -2.1603203089 H -0.7827730043 -1.8673082976 -1.8818289712 O -0.8173149668 1.2919191012 -3.0433641341 H -1.0700575788 0.6686186169 -3.7558516758 H -1.2030672165 2.1673971636 -3.2590240591 O -0.3503358833 0.2151509104 0.7047259091 H 0.3265502145 -0.3429736043 1.1417386940 H -1.2450229977 -0.0952935665 1.0232214434 N -16.7822193511 0.6983054052 5.8919535058 H -16.0869348975 -0.0583317861 5.7608401014 H -16.3932415759 1.6140519281 5.7999554452 H -17.2553512800 0.5862663542 6.7854377524 23 # ORCA AIMD Position Step 653, t=653.00 fs, E_Pot=-756.27397215 Hartree Al -0.7472172308 0.5926416237 -1.1871488487 O -1.3654622046 2.4185525358 -0.6442467695 H -0.9584454870 3.1617815568 -0.1422490591 H -2.2683498462 2.2757812229 -0.2544410795 O 1.1384150916 1.3046086042 -1.2742892761 H 1.5489677479 1.7970296910 -2.0284861397 H 1.7398364488 1.3585482261 -0.4984531417 O -2.3410515919 0.0283868904 -0.7836293965 H -3.2632846747 -0.1231016560 -1.0293509515 H -17.5709618947 0.6418579046 5.2046252428 O -0.1332711841 -1.1297055348 -1.8800708351 H 0.7454897789 -1.4653367001 -2.1546524916 H -0.7746943847 -1.8759550588 -1.8879207823 O -0.8132978801 1.2917274224 -3.0443999155 H -1.0694690937 0.6646277968 -3.7535644603 H -1.2032417600 2.1694144438 -3.2581524689 O -0.3482659799 0.2160537454 0.7041080114 H 0.3285677223 -0.3375563520 1.1415364766 H -1.2469950143 -0.0860456729 1.0239373046 N -16.8078450466 0.6991930358 5.9019325662 H -16.1193360621 -0.0618209310 5.7766549257 H -16.4159330907 1.6157255079 5.8143972254 H -17.2735457549 0.5814607441 6.7885048662 23 # ORCA AIMD Position Step 654, t=654.00 fs, E_Pot=-756.27494917 Hartree Al -0.7448814140 0.5933140066 -1.1897553727 O -1.3633295504 2.4185513493 -0.6434031301 H -0.9610431796 3.1561707846 -0.1466281440 H -2.2637982958 2.2849106567 -0.2529044897 O 1.1413947565 1.3031831026 -1.2771545271 H 1.5539169720 1.7984881208 -2.0238220525 H 1.7384972133 1.3546304033 -0.4994833137 O -2.3340857154 0.0326468589 -0.7848647196 H -3.2584229834 -0.1263694761 -1.0392350571 H -17.5913326235 0.6302372568 5.2279495645 O -0.1288627528 -1.1329065677 -1.8831553823 H 0.7509524239 -1.4637117499 -2.1494070496 H -0.7669038502 -1.8844435576 -1.8934181356 O -0.8092745860 1.2914185803 -3.0453199892 H -1.0691148299 0.6611552017 -3.7532943726 H -1.2040942968 2.1709966291 -3.2570927525 O -0.3463280309 0.2169034342 0.7035521892 H 0.3315043373 -0.3333905292 1.1424884687 H -1.2457511928 -0.0761744160 1.0230438710 N -16.8340356875 0.6992903251 5.9113024216 H -16.1498841940 -0.0655186254 5.7907708097 H -16.4295011208 1.6313150996 5.8295371332 H -17.2952760027 0.5765596591 6.8052664209 23 # ORCA AIMD Position Step 655, t=655.00 fs, E_Pot=-756.27565680 Hartree Al -0.7425769682 0.5941360187 -1.1922965411 O -1.3613878453 2.4185076941 -0.6425432795 H -0.9607762398 3.1528181208 -0.1503687973 H -2.2578262245 2.2936120426 -0.2534506624 O 1.1442223743 1.3016387850 -1.2799947899 H 1.5581867099 1.7987379034 -2.0179976725 H 1.7380570158 1.3518289595 -0.5012416664 O -2.3272775175 0.0368074786 -0.7861370891 H -3.2508644529 -0.1294704050 -1.0501430771 H -17.6152253598 0.6165621142 5.2436612846 O -0.1245813942 -1.1360158065 -1.8862397357 H 0.7586640495 -1.4630098392 -2.1449940646 H -0.7588836797 -1.8920755723 -1.8982647074 O -0.8052960461 1.2910330780 -3.0461793628 H -1.0687792289 0.6588828543 -3.7544505563 H -1.2050916475 2.1708782694 -3.2556825970 O -0.3444761033 0.2177449023 0.7030162732 H 0.3352526943 -0.3306841379 1.1448158119 H -1.2418220531 -0.0661904809 1.0209230429 N -16.8603590474 0.6990677424 5.9204488799 H -16.1779829668 -0.0693895813 5.8029718284 H -16.4376671988 1.6531004947 5.8455403045 H -17.3196203537 0.5721368772 6.8338475630 23 # ORCA AIMD Position Step 656, t=656.00 fs, E_Pot=-756.27543646 Hartree Al -0.7402709731 0.5951010195 -1.1947758989 O -1.3595809052 2.4183456666 -0.6417857705 H -0.9563264610 3.1537139916 -0.1523117332 H -2.2525071641 2.3012967468 -0.2553829839 O 1.1468330336 1.2999128038 -1.2827208244 H 1.5625447046 1.7988477625 -2.0128450574 H 1.7387735974 1.3500979356 -0.5032075463 O -2.3207863567 0.0408252585 -0.7874697930 H -3.2392886599 -0.1321516381 -1.0615629730 H -17.6441737510 0.6017009805 5.2505245939 O -0.1204497496 -1.1390347942 -1.8893171348 H 0.7686768328 -1.4633141079 -2.1414624526 H -0.7503204609 -1.8984399356 -1.9024236957 O -0.8014035146 1.2905751073 -3.0470357129 H -1.0681731429 0.6584709804 -3.7563161735 H -1.2059138847 2.1684138346 -3.2538379629 O -0.3425608212 0.2186057878 0.7024631632 H 0.3390776895 -0.3290861491 1.1482796032 H -1.2367814072 -0.0568846123 1.0183729846 N -16.8865519728 0.6990408072 5.9299016319 H -16.2035804557 -0.0729507301 5.8133181069 H -16.4452380690 1.6715847621 5.8624769421 H -17.3437719974 0.5691756120 6.8679163495 23 # ORCA AIMD Position Step 657, t=657.00 fs, E_Pot=-756.27486292 Hartree Al -0.7379310536 0.5962009868 -1.1971966654 O -1.3577671323 2.4181126451 -0.6411734523 H -0.9477464934 3.1586832150 -0.1526475526 H -2.2498902986 2.3075585330 -0.2578563524 O 1.1491863525 1.2979538693 -1.2852474604 H 1.5676279466 1.7997586582 -2.0099980697 H 1.7406964935 1.3493340072 -0.5050393330 O -2.3146529410 0.0446819324 -0.7888611747 H -3.2241149049 -0.1344762086 -1.0734380464 H -17.6767392659 0.5868645360 5.2503927071 O -0.1163908739 -1.1419656238 -1.8924028210 H 0.7798367860 -1.4642849570 -2.1385174870 H -0.7412433628 -1.9035808553 -1.9058800980 O -0.7976120184 1.2900152858 -3.0479267003 H -1.0670522709 0.6602455758 -3.7583875506 H -1.2065772269 2.1638434570 -3.2515977719 O -0.3403875935 0.2194985351 0.7018663100 H 0.3419461514 -0.3279449584 1.1523702249 H -1.2326187527 -0.0490895617 1.0163196544 N -16.9126109424 0.6995024362 5.9400593230 H -16.2271754632 -0.0753162718 5.8220981583 H -16.4561761273 1.6796939871 5.8800651527 H -17.3648439715 0.5685823826 6.9001124164 23 # ORCA AIMD Position Step 658, t=658.00 fs, E_Pot=-756.27473269 Hartree Al -0.7355234334 0.5974292157 -1.1995593493 O -1.3557859611 2.4179616968 -0.6406547146 H -0.9364384789 3.1654976667 -0.1528005168 H -2.2509728170 2.3123136558 -0.2603115989 O 1.1512937311 1.2957536149 -1.2875337029 H 1.5735364979 1.8017713281 -2.0101292808 H 1.7436156959 1.3493911087 -0.5066902621 O -2.3088149136 0.0483820202 -0.7902810037 H -3.2073566822 -0.1368385460 -1.0861945713 H -17.7093715118 0.5735104898 5.2472867467 O -0.1122686423 -1.1447986407 -1.8955214200 H 0.7903694090 -1.4653706705 -2.1357080453 H -0.7320040260 -1.9079675583 -1.9086385853 O -0.7939087289 1.2893072325 -3.0488587562 H -1.0652984763 0.6640260945 -3.7605788790 H -1.2074081949 2.1581961140 -3.2490938665 O -0.3378052149 0.2204232995 0.7012138670 H 0.3429887948 -0.3266651869 1.1565860878 H -1.2308072652 -0.0433781347 1.0154411607 N -16.9387037581 0.7004688799 5.9510574562 H -16.2496016757 -0.0754605377 5.8297279514 H -16.4727958709 1.6742335985 5.8977138797 H -17.3810960834 0.5708409785 6.9247910005 23 # ORCA AIMD Position Step 659, t=659.00 fs, E_Pot=-756.27533779 Hartree Al -0.7330145818 0.5987795709 -1.2018607052 O -1.3535395610 2.4180706525 -0.6401203725 H -0.9244437655 3.1711549881 -0.1545755378 H -2.2551299028 2.3158082984 -0.2627441298 O 1.1532229991 1.2933591695 -1.2896007938 H 1.5796811771 1.8043452810 -2.0126762095 H 1.7471158944 1.3500987541 -0.5083735434 O -2.3031691147 0.0519409771 -0.7916818460 H -3.1916972553 -0.1398107212 -1.1005214572 H -17.7382733353 0.5630849969 5.2456070713 O -0.1079535448 -1.1475067354 -1.8986911356 H 0.7987214496 -1.4660969072 -2.1326631636 H -0.7231139233 -1.9122725310 -1.9107128077 O -0.7902647439 1.2884126470 -3.0498109096 H -1.0629334657 0.6691509689 -3.7632307976 H -1.2088728221 2.1528710167 -3.2464686917 O -0.3347797651 0.2213721557 0.7005119593 H 0.3418881968 -0.3250022283 1.1606751492 H -1.2315353995 -0.0398399440 1.0158538574 N -16.9650284782 0.7017220687 5.9628019302 H -16.2717143437 -0.0725806480 5.8366497654 H -16.4955529418 1.6560371203 5.9146262332 H -17.3923172749 0.5758982563 6.9392383709 23 # ORCA AIMD Position Step 660, t=660.00 fs, E_Pot=-756.27610577 Hartree Al -0.7303720874 0.6002459262 -1.2040947225 O -1.3510318496 2.4185570859 -0.6394654711 H -0.9135706631 3.1733410272 -0.1592395244 H -2.2603674155 2.3185057937 -0.2656342132 O 1.1550753929 1.2908564622 -1.2915163274 H 1.5850094444 1.8063583972 -2.0162366952 H 1.7507086941 1.3512786067 -0.5104087348 O -2.2976615760 0.0553655700 -0.7930242185 H -3.1790929852 -0.1438495355 -1.1169379350 H -17.7609393204 0.5567290573 5.2486662513 O -0.1033823312 -1.1500521260 -1.9019130812 H 0.8042440720 -1.4662905817 -2.1292626645 H -0.7149875497 -1.9170304718 -1.9121142667 O -0.7866551366 1.2873267742 -3.0507524335 H -1.0600652167 0.6746836636 -3.7669298404 H -1.2113141849 2.1490327309 -3.2437704266 O -0.3314119428 0.2223353380 0.6997813479 H 0.3390280349 -0.3231731237 1.1647373964 H -1.2335884051 -0.0380665021 1.0170586284 N -16.9917241207 0.7028624991 5.9750456327 H -16.2941076560 -0.0664162533 5.8432609952 H -16.5229665502 1.6298458501 5.9298733290 H -17.3998090786 0.5831635779 6.9440369251 23 # ORCA AIMD Position Step 661, t=661.00 fs, E_Pot=-756.27608042 Hartree Al -0.7275631990 0.6018228475 -1.2062552992 O -1.3483455924 2.4194321871 -0.6386429625 H -0.9047938408 3.1713270419 -0.1670086184 H -2.2642720098 2.3209248822 -0.2695952995 O 1.1569473966 1.2883338499 -1.2933572616 H 1.5884681932 1.8066550574 -2.0193526800 H 1.7539804108 1.3527600957 -0.5130366284 O -2.2923540447 0.0586382225 -0.7943023708 H -3.1696709890 -0.1490268804 -1.1353823479 H -17.7769313709 0.5550540342 5.2579110568 O -0.0985855293 -1.1524001235 -1.9051704288 H 0.8074593551 -1.4661574672 -2.1256773985 H -0.7077322844 -1.9223670391 -1.9128461794 O -0.7830780214 1.2860895350 -3.0516678502 H -1.0567816360 0.6797510530 -3.7721856410 H -1.2147242086 2.1470935186 -3.2408813278 O -0.3278842523 0.2233064239 0.6990473235 H 0.3353178703 -0.3217259056 1.1691335063 H -1.2350025028 -0.0373562695 1.0182005404 N -17.0188447214 0.7033815022 5.9874502110 H -16.3169049259 -0.0574684580 5.8498686732 H -16.5517865481 1.6036816789 5.9424758598 H -17.4061999809 0.5915739402 6.9430316046 23 # ORCA AIMD Position Step 662, t=662.00 fs, E_Pot=-756.27532547 Hartree Al -0.7245593839 0.6035025420 -1.2083395639 O -1.3455911303 2.4205969471 -0.6376928703 H -0.8980057162 3.1662292106 -0.1769523977 H -2.2650560545 2.3234931288 -0.2749800973 O 1.1588988456 1.2858493721 -1.2951768805 H 1.5894159491 1.8045383791 -2.0211975748 H 1.7567182765 1.3543969902 -0.5162655649 O -2.2874150447 0.0617179695 -0.7955546437 H -3.1616841412 -0.1549664123 -1.1550998529 H -17.7880029670 0.5580206319 5.2727199675 O -0.0936733857 -1.1545281626 -1.9084344112 H 0.8098642725 -1.4662118689 -2.1222981101 H -0.7011144934 -1.9279525817 -1.9129058378 O -0.7795633067 1.2847738783 -3.0525755757 H -1.0530363265 0.6838722819 -3.7791083799 H -1.2186782726 2.1465601259 -3.2375338203 O -0.3243774407 0.2242840002 0.6983315949 H 0.3318334996 -0.3212692977 1.1742766831 H -1.2339949072 -0.0370005334 1.0184307469 N -17.0463327235 0.7028080345 5.9996463457 H -16.3397467310 -0.0469745682 5.8566712710 H -16.5779403936 1.5867327373 5.9515461708 H -17.4150109177 0.5997627227 6.9426841681 23 # ORCA AIMD Position Step 663, t=663.00 fs, E_Pot=-756.27505385 Hartree Al -0.7213379125 0.6052742859 -1.2103476184 O -1.3428553391 2.4218690558 -0.6367399663 H -0.8921537388 3.1606541705 -0.1872718243 H -2.2622397556 2.3264761982 -0.2816406227 O 1.1609355860 1.2834127779 -1.2969833965 H 1.5878507525 1.8000436323 -2.0219469584 H 1.7589475074 1.3560796315 -0.5198362809 O -2.2830473799 0.0645546516 -0.7968456617 H -3.1526049160 -0.1610531786 -1.1749539542 H -17.7979419811 0.5649218448 5.2904301719 O -0.0887876500 -1.1564287200 -1.9116743639 H 0.8132793673 -1.4670607726 -2.1195661754 H -0.6946829023 -1.9331619338 -1.9122907257 O -0.7761662096 1.2834586065 -3.0535300554 H -1.0486089682 0.6870837636 -3.7872718116 H -1.2224843716 2.1463388248 -3.2334129038 O -0.3209930601 0.2252637275 0.6976525139 H 0.3293536244 -0.3221194309 1.1803314413 H -1.2297400338 -0.0365235104 1.0172330730 N -17.0739273908 0.7009856615 6.0113649875 H -16.3619288007 -0.0366560849 5.8637679626 H -16.5988226979 1.5848750895 5.9565907099 H -17.4296258033 0.6064544407 6.9498966935 23 # ORCA AIMD Position Step 664, t=664.00 fs, E_Pot=-756.27564365 Hartree Al -0.7178836408 0.6071251024 -1.2122796836 O -1.3401591844 2.4230447013 -0.6359548565 H -0.8858153216 3.1576793708 -0.1959570653 H -2.2567902188 2.3299817665 -0.2889038922 O 1.1630126257 1.2809882618 -1.2987361911 H 1.5843864421 1.7939103269 -2.0227194936 H 1.7608725620 1.3577417082 -0.5233182583 O -2.2794020966 0.0671078288 -0.7982333644 H -3.1405287333 -0.1667680375 -1.1939478516 H -17.8117897553 0.5745456002 5.3069457344 O -0.0840366921 -1.1581061162 -1.9148676460 H 0.8189783317 -1.4691172072 -2.1177722466 H -0.6880025284 -1.9373804805 -1.9110069936 O -0.7729487303 1.2822009657 -3.0546048339 H -1.0431663918 0.6898136849 -3.7958434582 H -1.2254661498 2.1453029857 -3.2282872365 O -0.3177178715 0.2262302145 0.6970288419 H 0.3280764103 -0.3240821186 1.1870167093 H -1.2226995938 -0.0357982527 1.0145832871 N -17.1011330170 0.6982581867 6.0226156237 H -16.3827136514 -0.0282633631 5.8711907938 H -16.6153328114 1.5969785851 5.9578453261 H -17.4518306879 0.6109638567 6.9684105491 23 # ORCA AIMD Position Step 665, t=665.00 fs, E_Pot=-756.27626562 Hartree Al -0.7141917837 0.6090364476 -1.2141341325 O -1.3374233269 2.4239906669 -0.6354906685 H -0.8780811266 3.1593964038 -0.2016550922 H -2.2508218886 2.3339866481 -0.2957067375 O 1.1650562077 1.2785145488 -1.3003636907 H 1.5800100801 1.7872819542 -2.0251355236 H 1.7627801087 1.3593614382 -0.5262636358 O -2.2765185746 0.0693645516 -0.7997443638 H -3.1250656327 -0.1719429462 -1.2116363446 H -17.8340037668 0.5855843672 5.3184540008 O -0.0794398720 -1.1595728576 -1.9180077819 H 0.8269870863 -1.4723678581 -2.1169124221 H -0.6808681037 -1.9402865811 -1.9090730706 O -0.7699569163 1.2810220213 -3.0558642898 H -1.0363879308 0.6926020568 -3.8039039923 H -1.2272193663 2.1428048534 -3.2221163531 O -0.3144354632 0.2271577088 0.6964795042 H 0.3276449912 -0.3264870619 1.1936264550 H -1.2144811036 -0.0350268710 1.0109118484 N -17.1274141689 0.6953013742 6.0337360758 H -16.4017727421 -0.0230357693 5.8789644137 H -16.6313234045 1.6160820461 5.9563313573 H -17.4809344736 0.6134103996 6.9962321201 23 # ORCA AIMD Position Step 666, t=666.00 fs, E_Pot=-756.27635238 Hartree Al -0.7102660775 0.6109880888 -1.2159062783 O -1.3344781534 2.4247099285 -0.6354198781 H -0.8692851785 3.1657599929 -0.2043234379 H -2.2466648572 2.3384298131 -0.3009708342 O 1.1670003143 1.2759363069 -1.3017994815 H 1.5756525128 1.7811737957 -2.0305552949 H 1.7649009875 1.3609605248 -0.5284203053 O -2.2743149699 0.0713459259 -0.8013629380 H -3.1074572892 -0.1768592219 -1.2283169468 H -17.8661043060 0.5970791013 5.3237769976 O -0.0749192105 -1.1608424897 -1.9211059228 H 0.8360953654 -1.4763723665 -2.1167055225 H -0.6734008748 -1.9419941026 -1.9065113586 O -0.7672012163 1.2799068788 -3.0573398437 H -1.0280952080 0.6958026118 -3.8108278964 H -1.2277713114 2.1389536013 -3.2150738524 O -0.3109807025 0.2280203471 0.6960189027 H 0.3274755107 -0.3284901585 1.1993018617 H -1.2072682472 -0.0346012729 1.0068903072 N -17.1524896093 0.6927596813 6.0451576146 H -16.4195476486 -0.0213192631 5.8871651934 H -16.6511461695 1.6338969008 5.9535349790 H -17.5143743478 0.6144340474 7.0269144886 23 # ORCA AIMD Position Step 667, t=667.00 fs, E_Pot=-756.27605210 Hartree Al -0.7061156144 0.6129592551 -1.2175884481 O -1.3311390601 2.4253301320 -0.6357148387 H -0.8609475262 3.1746947583 -0.2051142732 H -2.2457011322 2.3433000703 -0.3040395985 O 1.1688185596 1.2732354799 -1.3030222811 H 1.5717832899 1.7759670726 -2.0393439432 H 1.7673291377 1.3625966954 -0.5298465514 O -2.2726265875 0.0730999030 -0.8030395854 H -3.0900065836 -0.1821434231 -1.2448831248 H -17.9056608549 0.6084990271 5.3254249576 O -0.0703413917 -1.1619219216 -1.9241826965 H 0.8444878900 -1.4804698768 -2.1167451451 H -0.6659835663 -1.9429702319 -1.9033407916 O -0.7646524485 1.2788184676 -3.0590178667 H -1.0183231976 0.6994102334 -3.8165203459 H -1.2275587795 2.1345574603 -3.2075090415 O -0.3072204517 0.2288003115 0.6956549711 H 0.3271503368 -0.3294399508 1.2033656889 H -1.2029063334 -0.0348592787 1.0030928649 N -17.1764506096 0.6910264282 6.0570978200 H -16.4372623463 -0.0225736296 5.8959365616 H -16.6777744592 1.6442305971 5.9509993633 H -17.5491153280 0.6147527240 7.0532373615 23 # ORCA AIMD Position Step 668, t=668.00 fs, E_Pot=-756.27595655 Hartree Al -0.7017513541 0.6149307228 -1.2191699530 O -1.3273081688 2.4260236772 -0.6362750574 H -0.8549833789 3.1833117290 -0.2056433199 H -2.2475353923 2.3486720334 -0.3049844384 O 1.1705338324 1.2704435669 -1.3040741251 H 1.5682650023 1.7712263210 -2.0505839367 H 1.7700069825 1.3643514797 -0.5309067893 O -2.2712826023 0.0746795796 -0.8047181695 H -3.0749805801 -0.1884709475 -1.2623439962 H -17.9477064428 0.6194469078 5.3281654666 O -0.0655852602 -1.1628078375 -1.9272558942 H 0.8506289765 -1.4840722511 -2.1166916280 H -0.6590819563 -1.9437925396 -1.8995739719 O -0.7622534030 1.2777198968 -3.0608432480 H -1.0073195524 0.7030533551 -3.8214500086 H -1.2272503289 2.1307755034 -3.1998631017 O -0.3031252115 0.2294895037 0.6953912404 H 0.3266868756 -0.3291416393 1.2055690592 H -1.2020385935 -0.0358472392 0.9996921761 N -17.1996495330 0.6902199839 6.0694822613 H -16.4565742234 -0.0257031065 5.9054519520 H -16.7121962447 1.6441923023 5.9500382650 H -17.5826922057 0.6149131399 7.0700284762 23 # ORCA AIMD Position Step 669, t=669.00 fs, E_Pot=-756.27649923 Hartree Al -0.6971882680 0.6168832987 -1.2206380106 O -1.3230227687 2.4269251479 -0.6369799243 H -0.8527740982 3.1893117434 -0.2071941666 H -2.2501802962 2.3546291518 -0.3045423005 O 1.1722002407 1.2676264252 -1.3050437477 H 1.5645626882 1.7659719543 -2.0624551296 H 1.7727877942 1.3663171390 -0.5321383949 O -2.2701841222 0.0761177147 -0.8063762422 H -3.0633969255 -0.1961671302 -1.2811439611 H -17.9871679821 0.6293872285 5.3365757858 O -0.0605988533 -1.1634900654 -1.9303306069 H 0.8539476404 -1.4868973019 -2.1164098985 H -0.6530452132 -1.9448671435 -1.8952217504 O -0.7599431919 1.2765978727 -3.0627375760 H -0.9954641642 0.7061759299 -3.8264324218 H -1.2274509958 2.1285683312 -3.1925767425 O -0.2987917220 0.2300888158 0.6952276762 H 0.3265815127 -0.3279218224 1.2061593062 H -1.2038101381 -0.0372402835 0.9963678547 N -17.2225183638 0.6902295688 6.0820539205 H -16.4790344738 -0.0295256754 5.9158414069 H -16.7534160406 1.6343626055 5.9515480400 H -17.6136643689 0.6152270290 7.0752750745 23 # ORCA AIMD Position Step 670, t=670.00 fs, E_Pot=-756.27729198 Hartree Al -0.6924458225 0.6187963162 -1.2219798878 O -1.3184295556 2.4280829114 -0.6377390628 H -0.8545991095 3.1918688637 -0.2102488243 H -2.2510559523 2.3611567110 -0.3037613145 O 1.1738715599 1.2648528448 -1.3060280127 H 1.5601375552 1.7592051385 -2.0730315220 H 1.7755428780 1.3685902131 -0.5340512750 O -2.2693387532 0.0774118208 -0.8080481332 H -3.0545155410 -0.2049816437 -1.3007673169 H -18.0205532163 0.6375985033 5.3534104620 O -0.0554260759 -1.1639589890 -1.9333947988 H 0.8550758857 -1.4890635735 -2.1160098512 H -0.6479385526 -1.9462053392 -1.8903066741 O -0.7576824176 1.2754760737 -3.0646256914 H -0.9831432544 0.7083200912 -3.8322612301 H -1.2284325196 2.1282058837 -3.1860195663 O -0.2944053364 0.2306076825 0.6951570930 H 0.3276280493 -0.3264813779 1.2057549964 H -1.2063015564 -0.0384786770 0.9924938116 N -17.2454502169 0.6907497015 6.0944889196 H -16.5056222609 -0.0331628387 5.9271179543 H -16.7985948221 1.6187589016 5.9558481951 H -17.6417851350 0.6157655234 7.0703299269 23 # ORCA AIMD Position Step 671, t=671.00 fs, E_Pot=-756.27749470 Hartree Al -0.6875475892 0.6206482132 -1.2231840416 O -1.3137142146 2.4294490162 -0.6385259379 H -0.8595271265 3.1918615760 -0.2143830860 H -2.2481989574 2.3680641240 -0.3035661993 O 1.1755727803 1.2621633081 -1.3070929997 H 1.5548097164 1.7504005774 -2.0810776979 H 1.7782542884 1.3712622831 -0.5369568845 O -2.2688256497 0.0785309068 -0.8098161530 H -3.0463609988 -0.2141830742 -1.3199009506 H -18.0467310957 0.6432577119 5.3789398958 O -0.0501904707 -1.1642107513 -1.9364225382 H 0.8555962269 -1.4910226041 -2.1157882278 H -0.6435227526 -1.9474074923 -1.8848798988 O -0.7554647783 1.2744089787 -3.0664613323 H -0.9706447311 0.7093761295 -3.8393356704 H -1.2300300486 2.1291124052 -3.1804766326 O -0.2901569262 0.2310602941 0.6951640731 H 0.3305454667 -0.3255624964 1.2050373295 H -1.2074621301 -0.0390411333 0.9874934396 N -17.2687395978 0.6913360334 6.1064690218 H -16.5364378058 -0.0362976786 5.9391316420 H -16.8434988366 1.6042245376 5.9626274786 H -17.6680375293 0.6163668883 7.0597218985 23 # ORCA AIMD Position Step 672, t=672.00 fs, E_Pot=-756.27706459 Hartree Al -0.6825208575 0.6224162204 -1.2242415476 O -1.3090293808 2.4309032566 -0.6393841546 H -0.8656993644 3.1915258072 -0.2184753127 H -2.2410997036 2.3749755062 -0.3044417160 O 1.1772893673 1.2595546022 -1.3082521550 H 1.5489050602 1.7397295873 -2.0864866521 H 1.7810557520 1.3744197812 -0.5408849893 O -2.2687182526 0.0794416234 -0.8117730682 H -3.0368846837 -0.2229445885 -1.3370884364 H -18.0671060850 0.6455603324 5.4109212956 O -0.0450405668 -1.1642477063 -1.9393842150 H 0.8573587493 -1.4933436330 -2.1160889850 H -0.6393945032 -1.9478755310 -1.8790188213 O -0.7533121150 1.2734570943 -3.0682393658 H -0.9580910856 0.7097032215 -3.8474477722 H -1.2317623253 2.1301278222 -3.1761734852 O -0.2861644519 0.2314578702 0.6952292955 H 0.3355950008 -0.3255872782 1.2044174919 H -1.2059349455 -0.0386818672 0.9811268182 N -17.2925234814 0.6915486815 6.1177351151 H -16.5706399453 -0.0392565267 5.9515660412 H -16.8836512024 1.5983554259 5.9711612129 H -17.6944127206 0.6166783503 7.0503269077 23 # ORCA AIMD Position Step 673, t=673.00 fs, E_Pot=-756.27685796 Hartree Al -0.6773967404 0.6240769097 -1.2251458634 O -1.3044383614 2.4323096874 -0.6404019451 H -0.8709871189 3.1934989690 -0.2212321711 H -2.2309394015 2.3813786819 -0.3063154413 O 1.1789730792 1.2569833139 -1.3094644070 H 1.5431975112 1.7280058931 -2.0902781072 H 1.7842011361 1.3781403071 -0.5456134174 O -2.2690199417 0.0801335534 -0.8139809116 H -3.0249830743 -0.2307441002 -1.3514114276 H -18.0854198952 0.6438427746 5.4449162720 O -0.0400814079 -1.1640782124 -1.9422583656 H 0.8615946254 -1.4964134245 -2.1171299695 H -0.6351912548 -1.9471093871 -1.8728113989 O -0.7512559694 1.2726607025 -3.0699878342 H -0.9454668625 0.7100090650 -3.8558761305 H -1.2331015643 2.1300415530 -3.1733145696 O -0.2824313454 0.2318032931 0.6953344897 H 0.3423878252 -0.3264595205 1.2038502333 H -1.2015198988 -0.0375512345 0.9736270955 N -17.3167076395 0.6912042350 6.1281716820 H -16.6066157252 -0.0428952835 5.9639896478 H -16.9162205043 1.6056054089 5.9809140765 H -17.7230717664 0.6163128908 7.0492214296 23 # ORCA AIMD Position Step 674, t=674.00 fs, E_Pot=-756.27718731 Hartree Al -0.6722119656 0.6256067681 -1.2258912137 O -1.2998868775 2.4335946742 -0.6416616495 H -0.8738486925 3.1994650654 -0.2219063996 H -2.2202166515 2.3867101603 -0.3086451220 O 1.1805624501 1.2543871809 -1.3106542647 H 1.5386678523 1.7163785271 -2.0941461345 H 1.7879705393 1.3824793652 -0.5507884949 O -2.2696369118 0.0806328315 -0.8164462370 H -3.0109577091 -0.2375929148 -1.3628714929 H -18.1068326692 0.6377272010 5.4752750687 O -0.0353267554 -1.1637160239 -1.9450390292 H 0.8682790701 -1.5002037704 -2.1188840101 H -0.6307618301 -1.9449452556 -1.8663382186 O -0.7493167625 1.2720259043 -3.0717451562 H -0.9327118134 0.7110574399 -3.8637212435 H -1.2337394119 2.1281091787 -3.1721046102 O -0.2788538613 0.2320944858 0.6954608579 H 0.3499991878 -0.3276436037 1.2029032752 H -1.1951981671 -0.0361792129 0.9656697108 N -17.3409937129 0.6905442011 6.1379209534 H -16.6423684908 -0.0482771026 5.9759633989 H -16.9413611784 1.6242137876 5.9920522194 H -17.7549307872 0.6151155635 7.0603908589 23 # ORCA AIMD Position Step 675, t=675.00 fs, E_Pot=-756.27756047 Hartree Al -0.6670076869 0.6269836431 -1.2264719850 O -1.2952271820 2.4348025903 -0.6431891346 H -0.8739383945 3.2091399278 -0.2208078787 H -2.2117664938 2.3904672064 -0.3107175998 O 1.1820133226 1.2517170575 -1.3117525439 H 1.5361322929 1.7058471409 -2.0996564212 H 1.7925594251 1.3874521673 -0.5560746068 O -2.2703918574 0.0810007226 -0.8191186684 H -2.9963718319 -0.2440390361 -1.3723894723 H -18.1357574023 0.6272853136 5.4972389291 O -0.0306979068 -1.1631765313 -1.9477353560 H 0.8761445771 -1.5042586516 -2.1210871844 H -0.6262199039 -1.9416267368 -1.8596614911 O -0.7474896442 1.2715261577 -3.0735355113 H -0.9198116950 0.7133548288 -3.8703015247 H -1.2337346488 2.1243367331 -3.1727402613 O -0.2752705152 0.2323344572 0.6955823720 H 0.3573382954 -0.3284708388 1.2010366878 H -1.1887213118 -0.0353283749 0.9581886180 N -17.3650952273 0.6900947666 6.1473943327 H -16.6761221786 -0.0561419578 5.9871943386 H -16.9616531848 1.6472941778 6.0052300783 H -17.7886902006 0.6133297430 7.0824876966 23 # ORCA AIMD Position Step 676, t=676.00 fs, E_Pot=-756.27758628 Hartree Al -0.6618261841 0.6281895163 -1.2268820946 O -1.2903042674 2.4360812893 -0.6449332375 H -0.8720512001 3.2203800874 -0.2192037352 H -2.2074059167 2.3923152147 -0.3120977093 O 1.1833276716 1.2489656609 -1.3127396987 H 1.5358884367 1.6967942216 -2.1074218275 H 1.7979762034 1.3930195304 -0.5612996795 O -2.2710739923 0.0813167885 -0.8219165517 H -2.9833270099 -0.2509249562 -1.3813831717 H -18.1731386461 0.6131770192 5.5093862960 O -0.0260689292 -1.1624696933 -1.9503649322 H 0.8833540126 -1.5079204849 -2.1233686444 H -0.6218704935 -1.9376916971 -1.8528160530 O -0.7457416434 1.2711162661 -3.0753537103 H -0.9068354466 0.7169369748 -3.8754562793 H -1.2335093219 2.1194654147 -3.1753762586 O -0.2715353382 0.2325388302 0.6956632727 H 0.3635901409 -0.3285019938 1.1979261850 H -1.1838551691 -0.0357453449 0.9520745538 N -17.3889824070 0.6903371585 6.1570576802 H -16.7069621868 -0.0663301954 5.9976722523 H -16.9803542022 1.6668224282 6.0209452762 H -17.8213984595 0.6114735925 7.1099382712 23 # ORCA AIMD Position Step 677, t=677.00 fs, E_Pot=-756.27726421 Hartree Al -0.6567059762 0.6292126540 -1.2271151952 O -1.2850542924 2.4376080391 -0.6467854246 H -0.8694884372 3.2303120647 -0.2186810558 H -2.2069829242 2.3921399782 -0.3129615786 O 1.1845640373 1.2461771410 -1.3136645323 H 1.5375859610 1.6888213099 -2.1167440922 H 1.8039952354 1.3990777683 -0.5665204137 O -2.2715071510 0.0816504425 -0.8247710590 H -2.9734685923 -0.2589624898 -1.3910441131 H -18.2155601601 0.5966840304 5.5142740142 O -0.0213303067 -1.1615957946 -1.9529433645 H 0.8883818315 -1.5106395231 -2.1254175257 H -0.6180550276 -1.9337436279 -1.8458225374 O -0.7440231625 1.2707535698 -3.0771648231 H -0.8939169058 0.7213522188 -3.8795988074 H -1.2336757752 2.1146466318 -3.1800869257 O -0.2675885457 0.2327330675 0.6956626079 H 0.3684996884 -0.3277495619 1.1936520007 H -1.1815192490 -0.0378849855 0.9478800385 N -17.4129240321 0.6914804564 6.1671852546 H -16.7351041263 -0.0775418313 6.0076912902 H -17.0000620914 1.6767774151 6.0391663350 H -17.8499471462 0.6100809457 7.1361225907 23 # ORCA AIMD Position Step 678, t=678.00 fs, E_Pot=-756.27698185 Hartree Al -0.6516812588 0.6300465434 -1.2271659855 O -1.2795444478 2.4395064573 -0.6486261914 H -0.8673190245 3.2366837515 -0.2204231031 H -2.2084751516 2.3900272181 -0.3140737255 O 1.1858216640 1.2434303638 -1.3146243185 H 1.5404189976 1.6810130608 -2.1260011414 H 1.8102187530 1.4054652282 -0.5719432265 O -2.2716085893 0.0820317975 -0.8276706981 H -2.9671020061 -0.2682815578 -1.4016054686 H -18.2571923508 0.5795385026 5.5166386393 O -0.0164425989 -1.1605477874 -1.9554741635 H 0.8906723919 -1.5122140971 -2.1271062541 H -0.6149521786 -1.9301667593 -1.8387212997 O -0.7422887590 1.2704211313 -3.0789179315 H -0.8812045092 0.7258201378 -3.8835279520 H -1.2347509767 2.1109165816 -3.1868278294 O -0.2634923632 0.2329445957 0.6955421638 H 0.3724366758 -0.3267096645 1.1887174429 H -1.1812737040 -0.0417402252 0.9456566250 N -17.4373208181 0.6934088357 6.1778108632 H -16.7616596470 -0.0876018988 6.0177439995 H -17.0221300191 1.6744986655 6.0592977913 H -17.8722544258 0.6095135231 7.1559911701 23 # ORCA AIMD Position Step 679, t=679.00 fs, E_Pot=-756.27714846 Hartree Al -0.6467807228 0.6306889687 -1.2270322022 O -1.2739356039 2.4417959022 -0.6503746183 H -0.8659270402 3.2387215410 -0.2247718575 H -2.2090624060 2.3862098758 -0.3164153885 O 1.1872094618 1.2408084513 -1.3157205979 H 1.5434924448 1.6724141781 -2.1334774569 H 1.8161908739 1.4119853770 -0.5777802125 O -2.2713975941 0.0824438589 -0.8306687927 H -2.9631151948 -0.2783188172 -1.4121971179 H -18.2926070137 0.5635914636 5.5210103959 O -0.0114586770 -1.1593161297 -1.9579432856 H 0.8908510811 -1.5128772444 -2.1285310656 H -0.6124561374 -1.9269595878 -1.8316054304 O -0.7405189151 1.2701399437 -3.0805707195 H -0.8687917200 0.7295286413 -3.8880399064 H -1.2368880894 2.1087072403 -3.1954057146 O -0.2594070712 0.2331931969 0.6952734831 H 0.3761830975 -0.3261608071 1.1838618205 H -1.1815047463 -0.0468819702 0.9450294763 N -17.4625166140 0.6957419980 6.1888185290 H -16.7880165072 -0.0941557982 6.0283434957 H -17.0465234302 1.6609468208 6.0802797344 H -17.8877235217 0.6098885214 7.1672193228 23 # ORCA AIMD Position Step 680, t=680.00 fs, E_Pot=-756.27762942 Hartree Al -0.6420338935 0.6311404661 -1.2267143383 O -1.2684076926 2.4443797692 -0.6520227618 H -0.8648981929 3.2373705028 -0.2311256414 H -2.2064412631 2.3809990160 -0.3207254058 O 1.1888135430 1.2383697846 -1.3170166778 H 1.5461817323 1.6624705835 -2.1381832128 H 1.8215301877 1.4184365265 -0.5840966077 O -2.2709481834 0.0828402007 -0.8338567585 H -2.9596143006 -0.2880606686 -1.4212876926 H -18.3185866217 0.5504730116 5.5302456851 O -0.0065061914 -1.1578916268 -1.9603213930 H 0.8904712994 -1.5132131127 -2.1299632920 H -0.6102148277 -1.9237822970 -1.8246283777 O -0.7387285548 1.2699617691 -3.0821161371 H -0.8566780972 0.7319321206 -3.8935172416 H -1.2397796505 2.1076731237 -3.2054735440 O -0.2555142833 0.2334824845 0.6948456155 H 0.3805253149 -0.3268038799 1.1797393202 H -1.1802439850 -0.0526843636 0.9454367245 N -17.4887035065 0.6979315412 6.2000231392 H -16.8151610248 -0.0954725695 6.0398499615 H -17.0718253182 1.6405388320 6.1007043978 H -17.8973072031 0.6110482671 7.1705589695 23 # ORCA AIMD Position Step 681, t=681.00 fs, E_Pot=-756.27790326 Hartree Al -0.6374701379 0.6314030740 -1.2262169505 O -1.2630924702 2.4470707508 -0.6536424761 H -0.8631933635 3.2349770339 -0.2381326189 H -2.1997270701 2.3747272220 -0.3271855907 O 1.1906784870 1.2361331846 -1.3185167469 H 1.5483195439 1.6512198313 -2.1402762612 H 1.8260318942 1.4246537242 -0.5907173684 O -2.2703235406 0.0831781938 -0.8373135884 H -2.9549451616 -0.2965607781 -1.4275214221 H -18.3346908151 0.5413312022 5.5450896610 O -0.0017348230 -1.1562673868 -1.9625738382 H 0.8913387133 -1.5139129027 -2.1317245769 H -0.6077828147 -1.9201673015 -1.8179743915 O -0.7369606710 1.2699449933 -3.0835948059 H -0.8447521934 0.7329408246 -3.8996749562 H -1.2427748466 2.1068847429 -3.2165742148 O -0.2519383431 0.2337925954 0.6942702008 H 0.3858386164 -0.3288932914 1.1766027380 H -1.1759937941 -0.0585779981 0.9463897109 N -17.5159067357 0.6993836589 6.2112047132 H -16.8432490996 -0.0910271485 6.0523598031 H -17.0955103473 1.6202918704 6.1189989433 H -17.9033513709 0.6125544856 7.1697481737 23 # ORCA AIMD Position Step 682, t=682.00 fs, E_Pot=-756.27784023 Hartree Al -0.6331173420 0.6314802404 -1.2255486099 O -1.2580211913 2.4496556522 -0.6553596719 H -0.8596409054 3.2343242861 -0.2442110422 H -2.1897749759 2.3677061446 -0.3353206352 O 1.1928041542 1.2340773109 -1.3201676831 H 1.5502106607 1.6392610727 -2.1410488653 H 1.8297066137 1.4305323046 -0.5972230938 O -2.2695262163 0.0834457467 -0.8410680961 H -2.9484438881 -0.3033591577 -1.4303643320 H -18.3433911225 0.5366284330 5.5640616595 O 0.0027537346 -1.1544424344 -1.9646746331 H 0.8946300451 -1.5154355506 -2.1340202793 H -0.6048281274 -1.9157963492 -1.8118156738 O -0.7352651225 1.2701275721 -3.0850862887 H -0.8328386594 0.7328742572 -3.9056348293 H -1.2451597394 2.1053079942 -3.2282151855 O -0.2486958524 0.2340804129 0.6935798525 H 0.3918862169 -0.3320612939 1.1741645658 H -1.1683085257 -0.0642384967 0.9476624685 N -17.5439593155 0.6996619409 6.2221526957 H -16.8714409661 -0.0817649671 6.0656635625 H -17.1149315899 1.6073935106 6.1337679696 H -17.9091396606 0.6137672748 7.1707754069 23 # ORCA AIMD Position Step 683, t=683.00 fs, E_Pot=-756.27773574 Hartree Al -0.6290012267 0.6313765204 -1.2247215727 O -1.2531003239 2.4519834780 -0.6573026616 H -0.8536174198 3.2372812538 -0.2482570163 H -2.1788794492 2.3601986431 -0.3441204159 O 1.1951598429 1.2321563839 -1.3218834004 H 1.5524529238 1.6274892779 -2.1424393502 H 1.8327361740 1.4360387302 -0.6030546151 O -2.2684827610 0.0836732089 -0.8450850781 H -2.9406765214 -0.3086746853 -1.4303414025 H -18.3498243919 0.5360263513 5.5836031675 O 0.0069536123 -1.1524258007 -1.9666170176 H 0.9002759541 -1.5177575561 -2.1368213854 H -0.6012710817 -1.9106781981 -1.8062651395 O -0.7336766109 1.2705120768 -3.0866796567 H -0.8207598618 0.7322199762 -3.9103028574 H -1.2464496121 2.1022829174 -3.2399583145 O -0.2456972735 0.2342937973 0.6928157195 H 0.3979964104 -0.3354758973 1.1717466652 H -1.1579407393 -0.0696628831 0.9493484102 N -17.5724617313 0.6987279082 6.2327717387 H -16.8980617303 -0.0699344646 6.0792796902 H -17.1289811426 1.6055671212 6.1442292980 H -17.9179127267 0.6140847306 7.1798070940 23 # ORCA AIMD Position Step 684, t=684.00 fs, E_Pot=-756.27773439 Hartree Al -0.6251436762 0.6311002735 -1.2237490445 O -1.2481372910 2.4540265716 -0.6595496061 H -0.8455623213 3.2437656843 -0.2501678986 H -2.1698510555 2.3524530681 -0.3523746761 O 1.1977112817 1.2303267844 -1.3235861999 H 1.5556086666 1.6166928358 -2.1461786210 H 1.8353417169 1.4411817151 -0.6077116930 O -2.2670613085 0.0839259760 -0.8492759816 H -2.9332010427 -0.3133118448 -1.4288438366 H -18.3607400571 0.5385042495 5.5988471782 O 0.0109519094 -1.1502353956 -1.9684137950 H 0.9070149870 -1.5203723012 -2.1398708391 H -0.5973097938 -1.9051735478 -1.8013644687 O -0.7321987777 1.2710657323 -3.0884410138 H -0.8084058035 0.7313233171 -3.9128505034 H -1.2465877744 2.0978393142 -3.2514825307 O -0.2427882778 0.2343901361 0.6920111007 H 0.4034562079 -0.3381989706 1.1685956687 H -1.1465956073 -0.0751160983 0.9517975148 N -17.6008224312 0.6970104476 6.2432243850 H -16.9211365431 -0.0584238746 6.0925770271 H -17.1392143296 1.6129848534 6.1504673539 H -17.9316197362 0.6132840254 7.2000245849 23 # ORCA AIMD Position Step 685, t=685.00 fs, E_Pot=-756.27796209 Hartree Al -0.6215605418 0.6306636740 -1.2226461401 O -1.2429280202 2.4558716318 -0.6621029627 H -0.8368979644 3.2518362073 -0.2507833728 H -2.1647167713 2.3447727627 -0.3591355282 O 1.2004487853 1.2285723051 -1.3252491938 H 1.5598706508 1.6071771550 -2.1529495382 H 1.8376755133 1.4459926229 -0.6109149861 O -2.2651213980 0.0842799888 -0.8535351905 H -2.9278519598 -0.3182885712 -1.4275181890 H -18.3818258878 0.5428990539 5.6057461928 O 0.0148806046 -1.1478922576 -1.9700885794 H 0.9130428455 -1.5225343443 -2.1428038022 H -0.5933154906 -1.8998465597 -1.7970978733 O -0.7308041925 1.2717332668 -3.0903895538 H -0.7957465740 0.7302055963 -3.9130223658 H -1.2459409447 2.0926667026 -3.2626226465 O -0.2398169546 0.2343499976 0.6911802567 H 0.4079263419 -0.3395757154 1.1642058169 H -1.1362901869 -0.0809556092 0.9554387135 N -17.6284771755 0.6951612214 6.2539308100 H -16.9392899030 -0.0496789119 6.1049824231 H -17.1492139515 1.6238614973 6.1533031523 H -17.9502306533 0.6117042643 7.2293997773 23 # ORCA AIMD Position Step 686, t=686.00 fs, E_Pot=-756.27834683 Hartree Al -0.6182626145 0.6300829803 -1.2214292192 O -1.2373671532 2.4576420619 -0.6649010148 H -0.8293941274 3.2588240694 -0.2513114353 H -2.1635873118 2.3376085430 -0.3641147752 O 1.2034004411 1.2269133652 -1.3269132378 H 1.5649198449 1.5986527706 -2.1620171271 H 1.8397479141 1.4504923760 -0.6127054640 O -2.2625773465 0.0847837632 -0.8577915523 H -2.9257574893 -0.3242436248 -1.4274150618 H -18.4143921020 0.5485985250 5.6038373874 O 0.0188494079 -1.1454149059 -1.9716617940 H 0.9168950516 -1.5236033918 -2.1453152261 H -0.5896471752 -1.8952114737 -1.7934452880 O -0.7294436270 1.2724572682 -3.0924931038 H -0.7828389844 0.7285126424 -3.9112396965 H -1.2451450552 2.0878471946 -3.2733489866 O -0.2367010900 0.2341770605 0.6903202024 H 0.4116919090 -0.3394886316 1.1585265604 H -1.1285367533 -0.0873716520 0.9605236238 N -17.6551474165 0.6936899965 6.2652953144 H -16.9526471533 -0.0447059007 6.1161798604 H -17.1627989475 1.6320267102 6.1539207464 H -17.9723172129 0.6100516878 7.2618897026 23 # ORCA AIMD Position Step 687, t=687.00 fs, E_Pot=-756.27838083 Hartree Al -0.6152520574 0.6293796101 -1.2201157086 O -1.2315000623 2.4594149693 -0.6678549265 H -0.8244363438 3.2626311659 -0.2526897648 H -2.1645434993 2.3315707048 -0.3677408071 O 1.2066216479 1.2253942999 -1.3286640333 H 1.5700823818 1.5904474356 -2.1716022865 H 1.8414205453 1.4546754516 -0.6134395825 O -2.2594427112 0.0854308930 -0.8620403028 H -2.9267058956 -0.3310240330 -1.4284586353 H -18.4544859482 0.5556937977 5.5970469802 O 0.0228946778 -1.1428177698 -1.9731394493 H 0.9180836564 -1.5233045613 -2.1472848508 H -0.5864690968 -1.8914945544 -1.7904382046 O -0.7280652012 1.2731992743 -3.0946840781 H -0.7698036968 0.7256539920 -3.9084152652 H -1.2448214702 2.0843835305 -3.2837026278 O -0.2334672825 0.2338845481 0.6894224038 H 0.4156112766 -0.3383556306 1.1519485927 H -1.1236750444 -0.0941685407 0.9669288407 N -17.6809036639 0.6927841329 6.2774339959 H -16.9631299439 -0.0427707878 6.1261953272 H -17.1826850480 1.6333174869 6.1535486352 H -17.9961363321 0.6090616901 7.2906653901 23 # ORCA AIMD Position Step 688, t=688.00 fs, E_Pot=-756.27803542 Hartree Al -0.6125234772 0.6285761367 -1.2187236597 O -1.2254853357 2.4611803713 -0.6708949685 H -0.8225393718 3.2625846393 -0.2551718615 H -2.1647018317 2.3272817259 -0.3708299919 O 1.2101683258 1.2240580212 -1.3305875060 H 1.5746797503 1.5818871736 -2.1797490707 H 1.8425038200 1.4585346896 -0.6136413386 O -2.2558210558 0.0861630316 -0.8663398356 H -2.9292257308 -0.3377066808 -1.4295328368 H -18.4955515232 0.5644619239 5.5914611643 O 0.0269651669 -1.1401099010 -1.9745099855 H 0.9172899678 -1.5218236934 -2.1488200836 H -0.5836896288 -1.8885508748 -1.7881768101 O -0.7266338831 1.2739523783 -3.0968890300 H -0.7567872157 0.7210824020 -3.9055520212 H -1.2452882917 2.0827274955 -3.2937265384 O -0.2302360737 0.2334792398 0.6884857596 H 0.4207916195 -0.3368884525 1.1450926627 H -1.1207711542 -0.1007440074 0.9741347000 N -17.7060157308 0.6923474995 6.2901755402 H -16.9738077840 -0.0420428709 6.1353172958 H -17.2099514319 1.6264183227 6.1532449237 H -18.0203680825 0.6092780468 7.3106841133 23 # ORCA AIMD Position Step 689, t=689.00 fs, E_Pot=-756.27792427 Hartree Al -0.6100653904 0.6276948715 -1.2172724322 O -1.2195170934 2.4628391914 -0.6740027166 H -0.8232314282 3.2596494277 -0.2582302247 H -2.1615645484 2.3252069257 -0.3741599774 O 1.2140684438 1.2229231615 -1.3327280166 H 1.5783586766 1.5726376234 -2.1851720645 H 1.8428806631 1.4620907801 -0.6138188253 O -2.2518528455 0.0869001463 -0.8707688816 H -2.9313864245 -0.3430740175 -1.4291789553 H -18.5317041040 0.5748437757 5.5924915067 O 0.0309422926 -1.1372947604 -1.9757476643 H 0.9161004723 -1.5197172546 -2.1502104784 H -0.5810184074 -1.8859486919 -1.7868177538 O -0.7251413064 1.2747363364 -3.0990606653 H -0.7439517859 0.7146032626 -3.9032904261 H -1.2464110501 2.0825528942 -3.3034054863 O -0.2271598213 0.2329508417 0.6875252280 H 0.4281273024 -0.3357173241 1.1385079700 H -1.1181482941 -0.1062957040 0.9814052679 N -17.7307800614 0.6921107936 6.3032047716 H -16.9878118446 -0.0406093056 6.1439312495 H -17.2439454234 1.6129520677 6.1537358893 H -18.0444236051 0.6109657220 7.3198567746 23 # ORCA AIMD Position Step 690, t=690.00 fs, E_Pot=-756.27836911 Hartree Al -0.6078622793 0.6267567307 -1.2157833218 O -1.2137511592 2.4642358301 -0.6772173928 H -0.8252688218 3.2560477804 -0.2607463109 H -2.1540224262 2.3255236811 -0.3781487792 O 1.2183032952 1.2219730362 -1.3350668908 H 1.5812665733 1.5628627235 -2.1877444405 H 1.8426113114 1.4654259243 -0.6143030390 O -2.2476548698 0.0875778886 -0.8753775516 H -2.9317414512 -0.3462046706 -1.4263759055 H -18.5594695987 0.5862760326 5.6033280621 O 0.0346909511 -1.1343733699 -1.9768229709 H 0.9163302996 -1.5176499744 -2.1517991365 H -0.5781250629 -1.8831886091 -1.7865257848 O -0.7236007230 1.2755765962 -3.1011932658 H -0.7314814283 0.7065534882 -3.9016421057 H -1.2476903755 2.0829123721 -3.3126708067 O -0.2243478051 0.2322688666 0.6865729715 H 0.4378707300 -0.3350334979 1.1323960080 H -1.1141762991 -0.1101289820 0.9880708698 N -17.7554370831 0.6917249617 6.3161701229 H -17.0073754417 -0.0373063331 6.1523528079 H -17.2824095700 1.5971980765 6.1552982342 H -18.0685134939 0.6140951122 7.3193094226 23 # ORCA AIMD Position Step 691, t=691.00 fs, E_Pot=-756.27902863 Hartree Al -0.6058984813 0.6257807414 -1.2142798553 O -1.2082454124 2.4652248156 -0.6806126268 H -0.8271592788 3.2542689324 -0.2615098146 H -2.1428080137 2.3280594661 -0.3827066181 O 1.2228059600 1.2211574473 -1.3375246588 H 1.5840321090 1.5531923422 -2.1885155815 H 1.8419626231 1.4686887898 -0.6151863432 O -2.2432753925 0.0881740617 -0.8801585704 H -2.9299505742 -0.3468682230 -1.4210106997 H -18.5783329086 0.5977421442 5.6244339557 O 0.0381255399 -1.1313513427 -1.9777176485 H 0.9191603762 -1.5160406089 -2.1538078218 H -0.5748353896 -1.8799674120 -1.7874091636 O -0.7220301911 1.2764793240 -3.1033161490 H -0.7195991343 0.6977619178 -3.9000365329 H -1.2485196847 2.0826771809 -3.3214558227 O -0.2218129910 0.2313916674 0.6856697372 H 0.4494795107 -0.3344700090 1.1265325090 H -1.1079775193 -0.1119256906 0.9937775100 N -17.7801292769 0.6908618674 6.3287373446 H -17.0332716486 -0.0321454029 6.1607169982 H -17.3220353079 1.5850434309 6.1577969431 H -18.0935983175 0.6183678055 7.3131742782 23 # ORCA AIMD Position Step 692, t=692.00 fs, E_Pot=-756.27939698 Hartree Al -0.6041539160 0.6247852122 -1.2127869327 O -1.2029310052 2.4657464510 -0.6842548154 H -0.8278074837 3.2558202268 -0.2598555207 H -2.1302838975 2.3323376918 -0.3872841141 O 1.2274791787 1.2204070352 -1.3399886977 H 1.5875568633 1.5444908844 -2.1892601676 H 1.8413607733 1.4720911834 -0.6163454629 O -2.2386871926 0.0887148831 -0.8850436032 H -2.9269610702 -0.3456513120 -1.4139579016 H -18.5907831698 0.6079096363 5.6535037691 O 0.0412535867 -1.1282449179 -1.9784343702 H 0.9245379672 -1.5148120705 -2.1562164946 H -0.5712167502 -1.8763090923 -1.7894877788 O -0.7204355954 1.2774200324 -3.1054664769 H -0.7085456488 0.6892566991 -3.8976756620 H -1.2484768689 2.0810076447 -3.3297792116 O -0.2194685001 0.2302842572 0.6848461440 H 0.4618415206 -0.3332831775 1.1204168320 H -1.0997032271 -0.1118559431 0.9986272733 N -17.8048500228 0.6893536710 6.3406430012 H -17.0646795166 -0.0263499023 6.1689316969 H -17.3596013911 1.5818628485 6.1609687357 H -18.1211564642 0.6232986094 7.3076984980 23 # ORCA AIMD Position Step 693, t=693.00 fs, E_Pot=-756.27929473 Hartree Al -0.6026096401 0.6237868726 -1.2113274018 O -1.1976342825 2.4658725565 -0.6881614275 H -0.8269520637 3.2603554603 -0.2561214608 H -2.1196048514 2.3377029084 -0.3911168150 O 1.2322267543 1.2196561516 -1.3423592402 H 1.5926606614 1.5375270429 -2.1916416315 H 1.8412776930 1.4758616215 -0.6175667225 O -2.2338086113 0.0892584176 -0.8899319278 H -2.9245318401 -0.3436504704 -1.4066574963 H -18.6021565371 0.6153171853 5.6856224775 O 0.0441738152 -1.1250795990 -1.9789973710 H 0.9312277740 -1.5134074844 -2.1587643144 H -0.5675734525 -1.8725559910 -1.7926915876 O -0.7187974327 1.2783464247 -3.1076601059 H -0.6985594162 0.6818810231 -3.8940071384 H -1.2475412775 2.0777092417 -3.3377979062 O -0.2171572299 0.2289400746 0.6841056218 H 0.4737509804 -0.3307442937 1.1135803150 H -1.0905070341 -0.1105429656 1.0031485286 N -17.8293941875 0.6873456969 6.3517971605 H -17.0993790281 -0.0221133480 6.1767030429 H -17.3933834130 1.5897930852 6.1649343554 H -18.1525713734 0.6283869993 7.3091861240 23 # ORCA AIMD Position Step 694, t=694.00 fs, E_Pot=-756.27909975 Hartree Al -0.6012409946 0.6228035215 -1.2099231968 O -1.1921717903 2.4657770254 -0.6922820299 H -0.8250703589 3.2658886522 -0.2515408834 H -2.1132915321 2.3435545225 -0.3936520379 O 1.2369885120 1.2188670532 -1.3445958702 H 1.5996972921 1.5326431174 -2.1963210115 H 1.8420863578 1.4801913808 -0.6187015112 O -2.2285631917 0.0898607365 -0.8947270813 H -2.9244572196 -0.3419813250 -1.4004985422 H -18.6194241771 0.6186796525 5.7143906991 O 0.0470253673 -1.1218831266 -1.9794406036 H 0.9374681272 -1.5110669860 -2.1610791981 H -0.5643001494 -1.8691933027 -1.7969124720 O -0.7170740253 1.2791942679 -3.1098729543 H -0.6898353404 0.6760277407 -3.8890114544 H -1.2460886936 2.0732333636 -3.3457917408 O -0.2147144506 0.2273903045 0.6834159086 H 0.4843905663 -0.3265026695 1.1058615009 H -1.0820362471 -0.1088475366 1.0081220162 N -17.8534254307 0.6853112050 6.3623962360 H -17.1344133426 -0.0219667032 6.1836669580 H -17.4237911945 1.6063935315 6.1704756738 H -18.1881507867 0.6333132311 7.3209148679 23 # ORCA AIMD Position Step 695, t=695.00 fs, E_Pot=-756.27946851 Hartree Al -0.6000188633 0.6218551345 -1.2085951490 O -1.1864664397 2.4656538428 -0.6965077566 H -0.8228812035 3.2698765184 -0.2476690451 H -2.1118869488 2.3495273199 -0.3949685455 O 1.2417575180 1.2180410899 -1.3467332992 H 1.6083810879 1.5296356607 -2.2025643784 H 1.8439409109 1.4851763079 -0.6198012957 O -2.2229464623 0.0905358239 -0.8993799229 H -2.9275413696 -0.3411420748 -1.3960949212 H -18.6481859860 0.6172604008 5.7345977994 O 0.0499218322 -1.1186791879 -1.9797930189 H 0.9418206482 -1.5071876787 -2.1628493502 H -0.5616952145 -1.8666010519 -1.8020609799 O -0.7152127444 1.2799085003 -3.1120407374 H -0.6824996481 0.6715309740 -3.8832915175 H -1.2447464337 2.0684561377 -3.3540901623 O -0.2120322239 0.2256980985 0.6827197251 H 0.4936287105 -0.3207896893 1.0975503872 H -1.0757114031 -0.1075629085 1.0142694471 N -17.8767057215 0.6838475879 6.3728619756 H -17.1671603644 -0.0278037369 6.1896206192 H -17.4526026425 1.6261087266 6.1787001254 H -18.2265226256 0.6379616520 7.3413636596 23 # ORCA AIMD Position Step 696, t=696.00 fs, E_Pot=-756.28018437 Hartree Al -0.5989085384 0.6209633697 -1.2073619548 O -1.1806011592 2.4656417274 -0.7007046823 H -0.8208295442 3.2703891148 -0.2457329335 H -2.1136616492 2.3555145472 -0.3958699482 O 1.2465713055 1.2172107592 -1.3488554730 H 1.6179367435 1.5279107037 -2.2086430045 H 1.8467520569 1.4908006400 -0.6211194183 O -2.2170634541 0.0912363569 -0.9039049531 H -2.9330912614 -0.3407203342 -1.3929924922 H -18.6890029522 0.6111455488 5.7453152724 O 0.0529026380 -1.1154850691 -1.9800674221 H 0.9437721462 -1.5015780627 -2.1639494234 H -0.5598113662 -1.8648567826 -1.8081130403 O -0.7131687391 1.2804628614 -3.1140762963 H -0.6765972291 0.6677748884 -3.8778892311 H -1.2441205759 2.0642596944 -3.3629570943 O -0.2091074367 0.2239355724 0.6819560134 H 0.5019884736 -0.3143461385 1.0893220181 H -1.0719593676 -0.1070981604 1.0219354420 N -17.8993254632 0.6834007555 6.3835552906 H -17.1964918475 -0.0398262756 6.1947781670 H -17.4817252245 1.6429146269 6.1904647467 H -18.2650106472 0.6422764816 7.3653391436 23 # ORCA AIMD Position Step 697, t=697.00 fs, E_Pot=-756.28029093 Hartree Al -0.5978717208 0.6201513226 -1.2062413301 O -1.1747769415 2.4657845329 -0.7047596764 H -0.8187836256 3.2668525624 -0.2462120741 H -2.1155640999 2.3615348303 -0.3975744671 O 1.2514876902 1.2164201190 -1.3510445507 H 1.6274474657 1.5267947205 -2.2127000918 H 1.8502167860 1.4969304196 -0.6230611580 O -2.2111007070 0.0918713288 -0.9083591149 H -2.9392830964 -0.3396501711 -1.3900176549 H -18.7367093241 0.6012226697 5.7502897615 O 0.0559181157 -1.1123087610 -1.9802575907 H 0.9439573378 -1.4945467356 -2.1644919399 H -0.5584256913 -1.8636893108 -1.8151067066 O -0.7109215413 1.2808679050 -3.1159043196 H -0.6721116478 0.6640102472 -3.8738793556 H -1.2445034698 2.0610945038 -3.3724574340 O -0.2060394835 0.2221628837 0.6810837465 H 0.5103831312 -0.3081841267 1.0820448719 H -1.0699717348 -0.1073806279 1.0309295579 N -17.9217089927 0.6840917609 6.3945582003 H -17.2232503010 -0.0561117093 6.1998617578 H -17.5123107349 1.6524602408 6.2059895173 H -18.3007300087 0.6461175477 7.3869418954 23 # ORCA AIMD Position Step 698, t=698.00 fs, E_Pot=-756.27973087 Hartree Al -0.5968700500 0.6194384004 -1.2052486056 O -1.1692182662 2.4660321867 -0.7086224089 H -0.8159863137 3.2602342369 -0.2486995847 H -2.1147398495 2.3675777597 -0.4012008346 O 1.2565559928 1.2157027493 -1.3533410660 H 1.6362286224 1.5258273842 -2.2136263162 H 1.8539825593 1.5033871516 -0.6259647326 O -2.2052587804 0.0923447044 -0.9128049979 H -2.9440942462 -0.3367881888 -1.3859387240 H -18.7836589179 0.5888862513 5.7551619439 O 0.0588539951 -1.1091461525 -1.9803432618 H 0.9438951216 -1.4867831553 -2.1647789575 H -0.5571363029 -1.8626004367 -1.8231151608 O -0.7084803495 1.2811614771 -3.1174932488 H -0.6689918240 0.6597249037 -3.8719139120 H -1.2457335504 2.0587658317 -3.3824072291 O -0.2029751017 0.2204086767 0.6800940254 H 0.5195972523 -0.3031566548 1.0764527477 H -1.0680294242 -0.1079739506 1.0406335738 N -17.9443965848 0.6857144725 6.4057347137 H -17.2496394302 -0.0732227196 6.2059267809 H -17.5444756150 1.6530124104 6.2247920001 H -18.3315081105 0.6492503049 7.4018517589 23 # ORCA AIMD Position Step 699, t=699.00 fs, E_Pot=-756.27934627 Hartree Al -0.5958655149 0.6188414482 -1.2043977058 O -1.1640861061 2.4662700209 -0.7123169080 H -0.8112703041 3.2526164470 -0.2521172941 H -2.1097143216 2.3735386705 -0.4073657648 O 1.2617956630 1.2150682453 -1.3557230480 H 1.6440397728 1.5249225009 -2.2115277730 H 1.8577587603 1.5099970117 -0.6299664356 O -2.1996806290 0.0925955414 -0.9172702857 H -2.9463690069 -0.3315309872 -1.3801303586 H -18.8233519665 0.5756746460 5.7645693846 O 0.0615851662 -1.1059834289 -1.9803023299 H 0.9453222180 -1.4790737053 -2.1651653735 H -0.5555552221 -1.8611182017 -1.8321903309 O -0.7058776186 1.2813832692 -3.1188732416 H -0.6671829796 0.6549259609 -3.8719082110 H -1.2472674133 2.0565532645 -3.3923993148 O -0.2000265099 0.2186649321 0.6790104492 H 0.5297892464 -0.2995877786 1.0728608026 H -1.0643135816 -0.1083753724 1.0503167291 N -17.9678390144 0.6878270875 6.4168806022 H -17.2780215785 -0.0874325059 6.2140263366 H -17.5772706812 1.6457390405 6.2457500614 H -18.3563561393 0.6513792039 7.4084214094 23 # ORCA AIMD Position Step 700, t=700.00 fs, E_Pot=-756.27960240 Hartree Al -0.5948229334 0.6183735948 -1.2037016442 O -1.1594223231 2.4663757860 -0.7159193406 H -0.8034829196 3.2462914077 -0.2552198925 H -2.1009137887 2.3792230808 -0.4159939447 O 1.2671866981 1.2144999520 -1.3581128410 H 1.6510988866 1.5243696294 -2.2077111778 H 1.8614208434 1.5166367695 -0.6348867199 O -2.1944169427 0.0926166685 -0.9217294429 H -2.9463432530 -0.3240927573 -1.3728502981 H -18.8521471956 0.5630037837 5.7808902064 O 0.0640383902 -1.1028069181 -1.9801249357 H 0.9493334172 -1.4719518361 -2.1658791665 H -0.5534751645 -1.8590161076 -1.8423123463 O -0.7031538622 1.2815507028 -3.1201246751 H -0.6666283324 0.6501251207 -3.8730933161 H -1.2484412053 2.0536112726 -3.4019164893 O -0.1972147624 0.2168968282 0.6778766259 H 0.5403040955 -0.2971589073 1.0710741663 H -1.0576533761 -0.1082787879 1.0594445168 N -17.9923169778 0.6898756366 6.4278027056 H -17.3098336771 -0.0959146560 6.2248903525 H -17.6088427353 1.6344143373 6.2672566628 H -18.3755704091 0.6521840803 7.4078954611 23 # ORCA AIMD Position Step 701, t=701.00 fs, E_Pot=-756.28017813 Hartree Al -0.5937147934 0.6180436233 -1.2031720630 O -1.1551250715 2.4662842771 -0.7195176894 H -0.7919878297 3.2426926591 -0.2571936688 H -2.0905731814 2.3844108485 -0.4263422811 O 1.2726766905 1.2139617155 -1.3604052657 H 1.6579183547 1.5246819891 -2.2042090873 H 1.8650242199 1.5232711031 -0.6402474159 O -2.1894282246 0.0924476594 -0.9261157320 H -2.9455367001 -0.3153714799 -1.3650585595 H -18.8696057405 0.5519617518 5.8040871432 O 0.0662322219 -1.0996116998 -1.9798208675 H 0.9558376776 -1.4654752226 -2.1669032746 H -0.5509628689 -1.8564239304 -1.8533923488 O -0.7003412695 1.2816518680 -3.1213458720 H -0.6672498689 0.6460489347 -3.8743658081 H -1.2487598536 2.0493700504 -3.4104870390 O -0.1944629427 0.2150642597 0.6767347675 H 0.5499827568 -0.2951174270 1.0705384946 H -1.0479553329 -0.1077082364 1.0678950581 N -18.0179161870 0.6913321721 6.4383313912 H -17.3450918193 -0.0974479170 6.2387400604 H -17.6368685269 1.6243921055 6.2875000364 H -18.3906571830 0.6513379744 7.4042372614 23 # ORCA AIMD Position Step 702, t=702.00 fs, E_Pot=-756.28050815 Hartree Al -0.5925139819 0.6178585934 -1.2028200290 O -1.1509740037 2.4660292747 -0.7231657441 H -0.7770894520 3.2415904831 -0.2581526656 H -2.0818954269 2.3889634462 -0.4372629890 O 1.2782094333 1.2134184958 -1.3625142639 H 1.6649472036 1.5263129119 -2.2029094196 H 1.8687396293 1.5299101172 -0.6454095307 O -2.1846294606 0.0921514849 -0.9303412542 H -2.9461712444 -0.3066162831 -1.3580656368 H -18.8786161657 0.5431377463 5.8317074254 O 0.0682728077 -1.0964043163 -1.9794187830 H 0.9635485946 -1.4592398967 -2.1679728300 H -0.5482900135 -1.8537491872 -1.8652831950 O -0.6974536934 1.2816506366 -3.1226170876 H -0.6689147241 0.6432533154 -3.8747666505 H -1.2480947207 2.0438338891 -3.4177833929 O -0.1916302764 0.2131455084 0.6756050984 H 0.5577019265 -0.2926713784 1.0706265471 H -1.0362080253 -0.1070113109 1.0759816111 N -18.0445019723 0.6918932317 6.4483592409 H -17.3821876710 -0.0927946826 6.2552110602 H -17.6594822833 1.6203259668 6.3049551525 H -18.4039339020 0.6485779815 7.4032199575 23 # ORCA AIMD Position Step 703, t=703.00 fs, E_Pot=-756.28030813 Hartree Al -0.5912002335 0.6178231946 -1.2026530793 O -1.1467160954 2.4657252927 -0.7268636700 H -0.7599943001 3.2412795246 -0.2590359748 H -2.0776656896 2.3929187073 -0.4476610287 O 1.2837552405 1.2128560194 -1.3644139302 H 1.6722389576 1.5293747779 -2.2047077316 H 1.8727325333 1.5365669037 -0.6497914693 O -2.1799591093 0.0917732165 -0.9343450712 H -2.9499207406 -0.2987300206 -1.3527980746 H -18.8852514907 0.5364570467 5.8590883208 O 0.0703059387 -1.0931971354 -1.9789556174 H 0.9706509854 -1.4526453799 -2.1687088393 H -0.5458088681 -1.8514898631 -1.8778262033 O -0.6944816549 1.2815039662 -3.1239753226 H -0.6714287278 0.6417983397 -3.8738694545 H -1.2467460942 2.0376384756 -3.4236839217 O -0.1885658430 0.2111500489 0.6744778633 H 0.5629247752 -0.2893481871 1.0709096270 H -1.0241393264 -0.1067195484 1.0843133047 N -18.0717056960 0.6916512143 6.4579337721 H -17.4181458572 -0.0845762853 6.2734086341 H -17.6763039524 1.6237122077 6.3188440650 H -18.4177441489 0.6438202172 7.4104917003 23 # ORCA AIMD Position Step 704, t=704.00 fs, E_Pot=-756.27992878 Hartree Al -0.5897512754 0.6179430412 -1.2026777755 O -1.1421935501 2.4654975142 -0.7305642448 H -0.7423299016 3.2395963444 -0.2610348370 H -2.0786785523 2.3965677742 -0.4569847615 O 1.2893312812 1.2122940280 -1.3661510869 H 1.6792829227 1.5335016131 -2.2090889499 H 1.8770262470 1.5431880104 -0.6530892708 O -2.1754491423 0.0913083130 -0.9381186149 H -2.9569970160 -0.2918346802 -1.3493523630 H -18.8974328883 0.5312566878 5.8804154714 O 0.0724482530 -1.0900040124 -1.9784611852 H 0.9756655674 -1.4452280527 -2.1688047341 H -0.5437292138 -1.8499490469 -1.8908994080 O -0.6914016157 1.2811815177 -3.1254092468 H -0.6745567453 0.6411755222 -3.8718914561 H -1.2452767730 2.0317926798 -3.4282133317 O -0.1851756037 0.2091139855 0.6733218789 H 0.5660063676 -0.2851909627 1.0713249350 H -1.0134611344 -0.1072826501 1.0934647385 N -18.0990195837 0.6910802516 6.4673673417 H -17.4493735537 -0.0764897802 6.2921252344 H -17.6888391532 1.6320718373 6.3292615867 H -18.4333990514 0.6373146808 7.4286789814 23 # ORCA AIMD Position Step 705, t=705.00 fs, E_Pot=-756.28020526 Hartree Al -0.5881488724 0.6182226082 -1.2028971837 O -1.1374121450 2.4654209772 -0.7342009247 H -0.7255633327 3.2349729753 -0.2649773130 H -2.0832530188 2.4003853391 -0.4653794410 O 1.2949907685 1.2117795105 -1.3678174584 H 1.6851947345 1.5379873535 -2.2145004536 H 1.8814669253 1.5496278103 -0.6553429020 O -2.1712355207 0.0907015867 -0.9417086276 H -2.9658883400 -0.2852152208 -1.3469467642 H -18.9216450829 0.5267950553 5.8911422653 O 0.0747420316 -1.0868377376 -1.9779508580 H 0.9780695764 -1.4368867590 -2.1681519492 H -0.5420205400 -1.8490846590 -1.9044188967 O -0.6881893438 1.2806798126 -3.1268738303 H -0.6780627743 0.6404600277 -3.8695597870 H -1.2442601578 2.0273082138 -3.4314421306 O -0.1814619794 0.2070808009 0.6721082404 H 0.5680799401 -0.2806968693 1.0721450734 H -1.0051357139 -0.1088098343 1.1036003566 N -18.1260089708 0.6907703833 6.4771677815 H -17.4729755034 -0.0718149296 6.3102022522 H -17.6998327559 1.6405780100 6.3368964820 H -18.4507344559 0.6297096992 7.4557996074 23 # ORCA AIMD Position Step 706, t=706.00 fs, E_Pot=-756.28105696 Hartree Al -0.5863778733 0.6186651170 -1.2033124248 O -1.1325210225 2.4654852899 -0.7377254698 H -0.7105422895 3.2271239917 -0.2709351860 H -2.0880583448 2.4048972161 -0.4734408027 O 1.3007938305 1.2113676383 -1.3694998052 H 1.6890904282 1.5420842868 -2.2191638953 H 1.8857523950 1.5556571478 -0.6568964601 O -2.1675031479 0.0898790241 -0.9451816189 H -2.9742767104 -0.2778339828 -1.3444549661 H -18.9586703577 0.5230637019 5.8910416297 O 0.0771390545 -1.0837084801 -1.9774227796 H 0.9785073323 -1.4279469259 -2.1668880176 H -0.5403956309 -1.8484871610 -1.9183237716 O -0.6848370198 1.2800267048 -3.1283196239 H -0.6817572215 0.6386669492 -3.8677442669 H -1.2439887018 2.0247745165 -3.4333592472 O -0.1775267653 0.2050805919 0.6708345871 H 0.5706628171 -0.2765832993 1.0738154018 H -0.9989803431 -0.1109568411 1.1142618522 N -18.1525369869 0.6910656278 6.4877344900 H -17.4883118562 -0.0716614089 6.3269135585 H -17.7121142559 1.6446317996 6.3426224968 H -18.4686245598 0.6219423421 7.4863587886 23 # ORCA AIMD Position Step 707, t=707.00 fs, E_Pot=-756.28137189 Hartree Al -0.5844295501 0.6192702278 -1.2039220722 O -1.1277206561 2.4655988634 -0.7411400054 H -0.6973230889 3.2171531434 -0.2781675037 H -2.0897603566 2.4105267763 -0.4817549820 O 1.3067760485 1.2110993455 -1.3712394853 H 1.6904573645 1.5453048141 -2.2218935490 H 1.8895581187 1.5610220540 -0.6582283164 O -2.1643993967 0.0887887656 -0.9485863419 H -2.9802683599 -0.2689373407 -1.3410331171 H -19.0029860463 0.5209709403 5.8845688743 O 0.0795273467 -1.0806189117 -1.9768648123 H 0.9785236413 -1.4190485587 -2.1653400833 H -0.5384654356 -1.8475775983 -1.9325290488 O -0.6813614764 1.2792686730 -3.1297245422 H -0.6855232798 0.6351891511 -3.8670037651 H -1.2443110482 2.0241250583 -3.4338162990 O -0.1735156162 0.2031137248 0.6695375617 H 0.5749961532 -0.2734034963 1.0766489066 H -0.9938923024 -0.1130494097 1.1244731016 N -18.1787629685 0.6919003509 6.4991417427 H -17.4975873194 -0.0743575363 6.3420893686 H -17.7277453180 1.6415573237 6.3472289996 H -18.4859113546 0.6150218249 7.5141611961 23 # ORCA AIMD Position Step 708, t=708.00 fs, E_Pot=-756.28088417 Hartree Al -0.5823044593 0.6200314046 -1.2047221952 O -1.1231677069 2.4656212442 -0.7445055544 H -0.6852634449 3.2071559829 -0.2853572965 H -2.0863974975 2.4175195279 -0.4905593535 O 1.3129301788 1.2109835077 -1.3730179240 H 1.6893495442 1.5476086209 -2.2225715234 H 1.8927056824 1.5655506354 -0.6597272219 O -2.1619695793 0.0874237149 -0.9519349173 H -2.9832714028 -0.2583902216 -1.3364849022 H -19.0465636776 0.5216715497 5.8780608362 O 0.0817875728 -1.0775616447 -1.9762637600 H 0.9798960786 -1.4108844226 -2.1638815748 H -0.5359393207 -1.8458725002 -1.9469254917 O -0.6777971260 1.2784478914 -3.1311096802 H -0.6893287063 0.6300821336 -3.8672836930 H -1.2446953468 2.0247078695 -3.4325832514 O -0.1695398864 0.2011462318 0.6682852703 H 0.5814854811 -0.2712168968 1.0805627342 H -0.9884846797 -0.1143596700 1.1331179493 N -18.2049462213 0.6929015561 6.5112091612 H -17.5048562800 -0.0765739218 6.3559242369 H -17.7476475170 1.6311731055 6.3512831275 H -18.5019964802 0.6098285458 7.5345938369 23 # ORCA AIMD Position Step 709, t=709.00 fs, E_Pot=-756.28039938 Hartree Al -0.5800108726 0.6209364851 -1.2057077068 O -1.1189052071 2.4654176653 -0.7479177121 H -0.6734691712 3.1993407441 -0.2911475198 H -2.0780377454 2.4259476257 -0.4996048077 O 1.3192015117 1.2109915889 -1.3747644220 H 1.6863718281 1.5494212222 -2.2221846010 H 1.8952768231 1.5692254980 -0.6615358865 O -2.1601375658 0.0858248496 -0.9551972146 H -2.9843134097 -0.2467432205 -1.3313518151 H -19.0827348719 0.5258724598 5.8768857296 O 0.0838567151 -1.0745250318 -1.9756164073 H 0.9837543124 -1.4038866103 -2.1627478639 H -0.5327615337 -1.8431815195 -1.9613809838 O -0.6741815697 1.2775824528 -3.1325298181 H -0.6932008325 0.6240366779 -3.8679441384 H -1.2444766510 2.0256228011 -3.4294744072 O -0.1656231039 0.1991231737 0.6671562048 H 0.5895578574 -0.2695294710 1.0850075986 H -0.9817891574 -0.1143924653 1.1393654598 N -18.2312832148 0.6935797312 6.5236583308 H -17.5143646698 -0.0750833353 6.3686804132 H -17.7715279732 1.6157287795 6.3550454915 H -18.5170352945 0.6069792308 7.5457097045 23 # ORCA AIMD Position Step 710, t=710.00 fs, E_Pot=-756.28055203 Hartree Al -0.5775659202 0.6219669502 -1.2068717203 O -1.1148252250 2.4649232340 -0.7514644199 H -0.6613976474 3.1950191899 -0.2947560747 H -2.0668215913 2.4357359654 -0.5081758699 O 1.3254984299 1.2110670124 -1.3763841747 H 1.6824524183 1.5514664441 -2.2223792016 H 1.8976145200 1.5721937977 -0.6635348351 O -2.1587353521 0.0840651036 -0.9583158989 H -2.9855677941 -0.2349642810 -1.3266488957 H -19.1079273103 0.5335517504 5.8841247127 O 0.0857680664 -1.0715019136 -1.9749368916 H 0.9899993009 -1.3980377495 -2.1619168872 H -0.5291800250 -1.8397053511 -1.9757485732 O -0.6705409591 1.2766609435 -3.1340442356 H -0.6971963089 0.6180754650 -3.8680842666 H -1.2431454010 2.0261187922 -3.4244790967 O -0.1616968523 0.1969942584 0.6662102889 H 0.5980009457 -0.2675269660 1.0891490608 H -0.9736963179 -0.1130492806 1.1429486958 N -18.2578512483 0.6934914276 6.5361951861 H -17.5292175943 -0.0680701967 6.3804719675 H -17.7980676744 1.5993090301 6.3584724659 H -18.5319104159 0.6067559402 7.5485188227 23 # ORCA AIMD Position Step 711, t=711.00 fs, E_Pot=-756.28121823 Hartree Al -0.5749924047 0.6231003876 -1.2082056688 O -1.1106919181 2.4641766602 -0.7551867142 H -0.6492940843 3.1939788618 -0.2963661746 H -2.0561836942 2.4467291092 -0.5153109258 O 1.3317181437 1.2111464199 -1.3778007475 H 1.6784879557 1.5544619629 -2.2246806951 H 1.9002372601 1.5747258131 -0.6654376834 O -2.1575789068 0.0822176336 -0.9612342159 H -2.9892802275 -0.2239720666 -1.3233744594 H -19.1219887552 0.5439526783 5.9002777166 O 0.0876404206 -1.0684955188 -1.9742541082 H 0.9973465185 -1.3929097326 -2.1611226828 H -0.5256420748 -1.8359162006 -1.9898869296 O -0.6668796765 1.2756517096 -3.1356838633 H -0.7013826864 0.6131157351 -3.8669934563 H -1.2405577393 2.0258904439 -3.4178331541 O -0.1576384050 0.1947398515 0.6654636839 H 0.6055911511 -0.2644695909 1.0922090348 H -0.9650211759 -0.1106441385 1.1442320130 N -18.2845914675 0.6923671084 6.5485350208 H -17.5507147753 -0.0556712448 6.3911753676 H -17.8254502740 1.5866208562 6.3613616744 H -18.5480901278 0.6090903157 7.5467951086 23 # ORCA AIMD Position Step 712, t=712.00 fs, E_Pot=-756.28172979 Hartree Al -0.5723165022 0.6243126213 -1.2096990146 O -1.1062418710 2.4633007337 -0.7590644488 H -0.6381010016 3.1947186875 -0.2969834466 H -2.0493247072 2.4587442080 -0.5201935795 O 1.3377795732 1.2111861571 -1.3789965387 H 1.6749993003 1.5587841451 -2.2296667636 H 1.9036762249 1.5771224793 -0.6669801499 O -2.1565567084 0.0803233787 -0.9639297105 H -2.9964425631 -0.2141473320 -1.3219576187 H -19.1282170075 0.5556666041 5.9231837013 O 0.0896236085 -1.0655186408 -1.9736019444 H 1.0040043447 -1.3879130059 -2.1599996908 H -0.5226032622 -1.8323143431 -2.0036711311 O -0.6631767900 1.2745198948 -3.1374311859 H -0.7058392641 0.6096103194 -3.8645045966 H -1.2369889849 2.0251667373 -3.4100031931 O -0.1533251142 0.1923837486 0.6648793137 H 0.6116638747 -0.2600299411 1.0937849176 H -0.9571976187 -0.1077758952 1.1440429518 N -18.3112825347 0.6902303151 6.5604503619 H -17.5781531272 -0.0399898830 6.4004248941 H -17.8522431848 1.5811971467 6.3636747262 H -18.5673238289 0.6136352827 7.5461919208 23 # ORCA AIMD Position Step 713, t=713.00 fs, E_Pot=-756.28146007 Hartree Al -0.5695642664 0.6255799004 -1.2113397126 O -1.1013237575 2.4624460424 -0.7630262754 H -0.6289228137 3.1953244031 -0.2978861518 H -2.0474823690 2.4715711850 -0.5225828174 O 1.3436460116 1.2111799015 -1.3800254530 H 1.6719911482 1.5642938235 -2.2365834748 H 1.9082988402 1.5796063092 -0.6681152858 O -2.1556759249 0.0783783887 -0.9664295662 H -3.0061224756 -0.2051586680 -1.3220203519 H -19.1331389239 0.5668209199 5.9481345975 O 0.0918324682 -1.0625906477 -1.9730083468 H 1.0085327198 -1.3825884812 -2.1582572322 H -0.5203213539 -1.8291598594 -2.0169925198 O -0.6593920133 1.2732449362 -3.1392207635 H -0.7106695690 0.6074108519 -3.8611004695 H -1.2330027009 2.0245592856 -3.4015839695 O -0.1486884020 0.1899861201 0.6643794120 H 0.6163898529 -0.2544358188 1.0940106375 H -0.9516574716 -0.1050869389 1.1433027654 N -18.3375405447 0.6874531409 6.5718861939 H -17.6090203774 -0.0246907106 6.4076787346 H -17.8781918279 1.5838507093 6.3658671073 H -18.5910803249 0.6199453413 7.5522213620 23 # ORCA AIMD Position Step 714, t=714.00 fs, E_Pot=-756.28078618 Hartree Al -0.5667595669 0.6268801217 -1.2131146302 O -1.0959825628 2.4617365235 -0.7669758350 H -0.6224297697 3.1943891425 -0.3000442348 H -2.0491582145 2.4849019281 -0.5230015735 O 1.3493253680 1.2111574044 -1.3809861814 H 1.6690973009 1.5704373732 -2.2436768398 H 1.9141955565 1.5822429497 -0.6691140895 O -2.1550316346 0.0763496382 -0.9687951261 H -3.0159860547 -0.1962306096 -1.3226378923 H -19.1450781978 0.5754967276 5.9689539983 O 0.0943010392 -1.0597329076 -1.9724884783 H 1.0104708166 -1.3768103589 -2.1558046085 H -0.5187437520 -1.8263236105 -2.0297420387 O -0.6554800924 1.2718333299 -3.1409586147 H -0.7160091060 0.6058829943 -3.8577561798 H -1.2291927800 2.0247343639 -3.3931514413 O -0.1437511946 0.1876223627 0.6638744362 H 0.6206964284 -0.2483988418 1.0935199429 H -0.9491236971 -0.1030036321 1.1425930906 N -18.3629240963 0.6846579219 6.5830692890 H -17.6397408603 -0.0140820477 6.4123881591 H -17.9042936624 1.5925160448 6.3689220904 H -18.6198599922 0.6276645395 7.5675239679 23 # ORCA AIMD Position Step 715, t=715.00 fs, E_Pot=-756.28096023 Hartree Al -0.5639259667 0.6281913479 -1.2150091307 O -1.0904286739 2.4612399279 -0.7708260717 H -0.6185033647 3.1915565546 -0.3037695441 H -2.0509961303 2.4982611478 -0.5225133110 O 1.3548489975 1.2111664779 -1.3819734313 H 1.6658892918 1.5765454013 -2.2490142871 H 1.9211826259 1.5849309944 -0.6705099031 O -2.1547239651 0.0742061733 -0.9710884064 H -3.0235821157 -0.1866184333 -1.3228749354 H -19.1704427768 0.5803838541 5.9808975555 O 0.0969730380 -1.0569626828 -1.9720437046 H 1.0105231211 -1.3708412399 -2.1527842568 H -0.5175538039 -1.8233459868 -2.0417923297 O -0.6514098323 1.2703205425 -3.1425533943 H -0.7220120677 0.6042452358 -3.8555589120 H -1.2259060292 2.0260499043 -3.3851356432 O -0.1386279339 0.1853587818 0.6632940206 H 0.6258379924 -0.2428489210 1.0932093787 H -0.9491981369 -0.1015983944 1.1418982039 N -18.3871624646 0.6824708619 6.5944078987 H -17.6671447802 -0.0116094582 6.4143054174 H -17.9321140690 1.6035065378 6.3740202875 H -18.6528330593 0.6365320903 7.5903321677 23 # ORCA AIMD Position Step 716, t=716.00 fs, E_Pot=-756.28197691 Hartree Al -0.5610902798 0.6294893443 -1.2170062059 O -1.0849328711 2.4609613809 -0.7745277988 H -0.6162030080 3.1875991079 -0.3086585678 H -2.0495654904 2.5110318787 -0.5222628137 O 1.3602430351 1.2112489601 -1.3830363280 H 1.6621555773 1.5821511047 -2.2513243095 H 1.9289153705 1.5874664328 -0.6729012751 O -2.1547786206 0.0719449309 -0.9733418919 H -3.0275609644 -0.1759817909 -1.3222541471 H -19.2094587362 0.5812770691 5.9839768034 O 0.0997287674 -1.0542871018 -1.9716652192 H 1.0102686853 -1.3652357194 -2.1495122351 H -0.5163431597 -1.8196672983 -2.0529959526 O -0.6471799717 1.2687586062 -3.1439485446 H -0.7288071342 0.6020087802 -3.8552314734 H -1.2230777425 2.0283310626 -3.3777633630 O -0.1334782543 0.1832344240 0.6626064100 H 0.6327369988 -0.2385534857 1.0938609239 H -0.9505016800 -0.1006521765 1.1406858252 N -18.4103577716 0.6812656562 6.6061655802 H -17.6901545373 -0.0182676003 6.4138385567 H -17.9629118100 1.6131733499 6.3820956779 H -18.6881403714 0.6462040009 7.6156155911 23 # ORCA AIMD Position Step 717, t=717.00 fs, E_Pot=-756.28241275 Hartree Al -0.5582829153 0.6307467991 -1.2190861264 O -1.0797122318 2.4608602165 -0.7780805763 H -0.6140448551 3.1840353869 -0.3138288890 H -2.0429122668 2.5225724089 -0.5230598763 O 1.3655096662 1.2114231275 -1.3841628088 H 1.6580337168 1.5871760144 -2.2504721356 H 1.9370442262 1.5896341450 -0.6767246698 O -2.1551078597 0.0695999030 -0.9755476903 H -3.0282402303 -0.1645022024 -1.3209507055 H -19.2559955269 0.5789315005 5.9830241019 O 0.1024435237 -1.0516990642 -1.9713418570 H 1.0114629034 -1.3606088604 -2.1463397486 H -0.5148413869 -1.8149342003 -2.0632068055 O -0.6428199901 1.2671931377 -3.1451412138 H -0.7364321426 0.5992793157 -3.8568040465 H -1.2202817204 2.0309367434 -3.3710939374 O -0.1284305486 0.1812538677 0.6618190653 H 0.6413972646 -0.2357887168 1.0957817562 H -0.9512975455 -0.0998678845 1.1382695312 N -18.4329345169 0.6810567488 6.6182757483 H -17.7104852918 -0.0319880614 6.4122054589 H -17.9971200751 1.6190475434 6.3935492434 H -18.7236091675 0.6561264318 7.6377348199 23 # ORCA AIMD Position Step 718, t=718.00 fs, E_Pot=-756.28177370 Hartree Al -0.5555331128 0.6319355776 -1.2212306135 O -1.0748506944 2.4608841768 -0.7815210094 H -0.6105032248 3.1824159549 -0.3183748477 H -2.0312374920 2.5323805743 -0.5251607647 O 1.3706250779 1.2116749320 -1.3852897429 H 1.6539726442 1.5919772319 -2.2475170335 H 1.9453860579 1.5913145987 -0.6820508259 O -2.1555222929 0.0672304172 -0.9776630933 H -3.0275077050 -0.1527539798 -1.3197212755 H -19.3017520589 0.5744884914 5.9843792934 O 0.1050511055 -1.0491811753 -1.9710669643 H 1.0151772990 -1.3573516552 -2.1434828719 H -0.5130302275 -1.8091571346 -2.0723334614 O -0.6383756717 1.2656441338 -3.1461786555 H -0.7448041466 0.5967462335 -3.8596039722 H -1.2169327598 2.0330469796 -3.3650869255 O -0.1235264815 0.1793944159 0.6609606171 H 0.6508149917 -0.2342696509 1.0987075827 H -0.9502031333 -0.0990830578 1.1342033377 N -18.4554017755 0.6815696780 6.6304649877 H -17.7316211133 -0.0486478190 6.4111673723 H -18.0342184595 1.6204011636 6.4081504387 H -18.7574159103 0.6655769509 7.6525799457 23 # ORCA AIMD Position Step 719, t=719.00 fs, E_Pot=-756.28093255 Hartree Al -0.5528665101 0.6330286202 -1.2234238782 O -1.0702611233 2.4610143591 -0.7848940466 H -0.6045991099 3.1835007963 -0.3218888939 H -2.0168833480 2.5401958515 -0.5282224944 O 1.3755468591 1.2119655809 -1.3863332996 H 1.6505669657 1.5971870987 -2.2442755376 H 1.9539848016 1.5925197382 -0.6885408382 O -2.1557925502 0.0649005670 -0.9796334497 H -3.0278893998 -0.1413977336 -1.3195395198 H -19.3401010054 0.5690177886 5.9929156538 O 0.1075823135 -1.0467148409 -1.9708440349 H 1.0212292601 -1.3554478771 -2.1409205995 H -0.5111683099 -1.8027417496 -2.0803558845 O -0.6338905997 1.2641024372 -3.1471325912 H -0.7537217671 0.5953497489 -3.8625903957 H -1.2125586469 2.0340454474 -3.3596939546 O -0.1187135863 0.1776271052 0.6600539803 H 0.6594023098 -0.2333674853 1.1019905833 H -0.9466995315 -0.0984005633 1.1285354816 N -18.4781805244 0.6823868002 6.6424308017 H -17.7570167602 -0.0638296889 6.4125154897 H -18.0728250741 1.6183405547 6.4250703657 H -18.7884737143 0.6737637183 7.6586108559 23 # ORCA AIMD Position Step 720, t=720.00 fs, E_Pot=-756.28082337 Hartree Al -0.5503052270 0.6340016890 -1.2256518230 O -1.0657144307 2.4612909163 -0.7882246138 H -0.5962570174 3.1868176176 -0.3247312820 H -2.0035453504 2.5460112413 -0.5314604600 O 1.3802293544 1.2122528619 -1.3872311152 H 1.6483136713 1.6033911118 -2.2425350263 H 1.9630582645 1.5933618305 -0.6955471468 O -2.1557412213 0.0626570372 -0.9814229764 H -3.0311508102 -0.1308378832 -1.3210732464 H -19.3675779997 0.5633236392 6.0109364867 O 0.1101501614 -1.0442895835 -1.9706861921 H 1.0282800236 -1.3545103452 -2.1384269959 H -0.5096714265 -1.7963337718 -2.0873039556 O -0.6293936282 1.2625416906 -3.1480665463 H -0.7629034936 0.5958267983 -3.8648258201 H -1.2069937865 2.0337940449 -3.3549165125 O -0.1138838703 0.1759406723 0.6590930352 H 0.6656988063 -0.2324751772 1.1049612910 H -0.9412652579 -0.0981966597 1.1218402229 N -18.5015490904 0.6830831810 6.6539192253 H -17.7887396122 -0.0742247230 6.4176152883 H -18.1109607771 1.6154214959 6.4430334177 H -18.8165612593 0.6799200679 7.6570827860 23 # ORCA AIMD Position Step 721, t=721.00 fs, E_Pot=-756.28149407 Hartree Al -0.5478643884 0.6348344984 -1.2279009777 O -1.0609437049 2.4618021023 -0.7915042560 H -0.5862131018 3.1909089938 -0.3278493107 H -1.9947756256 2.5500030108 -0.5340083201 O 1.3846444407 1.2125167809 -1.3879789945 H 1.6473683565 1.6107946575 -2.2432345919 H 1.9728613856 1.5939675565 -0.7023376086 O -2.1553152583 0.0605127180 -0.9830366103 H -3.0372597772 -0.1209956894 -1.3242964192 H -19.3841215811 0.5578598229 6.0380541537 O 0.1128922637 -1.0419086361 -1.9706093695 H 1.0345057598 -1.3539965237 -2.1356948885 H -0.5089077889 -1.7905414785 -2.0932380426 O -0.6248930533 1.2609353843 -3.1490125704 H -0.7720829504 0.5983724869 -3.8658359120 H -1.2004220699 2.0327116358 -3.3508026434 O -0.1089309739 0.1743529259 0.6580339291 H 0.6689631594 -0.2312872992 1.1072475534 H -0.9351232177 -0.0990072994 1.1150312386 N -18.5256126389 0.6833507597 6.6647406136 H -17.8268994472 -0.0783577727 6.4271341656 H -18.1465557844 1.6146484140 6.4606200316 H -18.8422875574 0.6833925908 7.6517924589 23 # ORCA AIMD Position Step 722, t=722.00 fs, E_Pot=-756.28202401 Hartree Al -0.5455550681 0.6355120685 -1.2301574779 O -1.0557902094 2.4626468981 -0.7946910090 H -0.5755703844 3.1940901403 -0.3322848336 H -1.9920793092 2.5523303827 -0.5354263003 O 1.3887983181 1.2127805366 -1.3886429013 H 1.6474740246 1.6189973735 -2.2460057807 H 1.9834860435 1.5943639119 -0.7083565483 O -2.1545911289 0.0584548924 -0.9845214119 H -3.0442941705 -0.1114276325 -1.3284780296 H -19.3931409232 0.5526671671 6.0712249955 O 0.1159011733 -1.0395888875 -1.9706266659 H 1.0384904068 -1.3534894214 -2.1325090915 H -0.5089728225 -1.7856535194 -2.0981717827 O -0.6203811391 1.2592753285 -3.1499624973 H -0.7810435454 0.6024951197 -3.8657922242 H -1.1932731765 2.0316192255 -3.3474166488 O -0.1038071628 0.1729090936 0.6568067784 H 0.6695133109 -0.2299721497 1.1089600523 H -0.9296530334 -0.1013309691 1.1090043339 N -18.5502834027 0.6831239725 6.6748113374 H -17.8694703613 -0.0769402324 6.4409121813 H -18.1780890269 1.6180484163 6.4766757866 H -18.8668283683 0.6837367664 7.6481797953 23 # ORCA AIMD Position Step 723, t=723.00 fs, E_Pot=-756.28146321 Hartree Al -0.5433817514 0.6360259828 -1.2324081111 O -1.0502856393 2.4638949777 -0.7977254582 H -0.5652925267 3.1951979801 -0.3387001285 H -1.9940622799 2.5530265922 -0.5359591035 O 1.3927346297 1.2131071502 -1.3893301660 H 1.6480810640 1.6271315075 -2.2494549429 H 1.9947399797 1.5944005305 -0.7134129159 O -2.1537017870 0.0564616703 -0.9859408153 H -3.0496013450 -0.1016042894 -1.3326146101 H -19.4013245238 0.5473194994 6.1050436283 O 0.1191844012 -1.0373549037 -1.9707437402 H 1.0398137940 -1.3528791010 -2.1288312012 H -0.5096186046 -1.7815288756 -2.1020623378 O -0.6158425790 1.2575799536 -3.1508797129 H -0.7896704007 0.6071744248 -3.8653902304 H -1.1859927769 2.0314277578 -3.3447710064 O -0.0985530934 0.1716627634 0.6553407709 H 0.6685930151 -0.2290943404 1.1106419004 H -0.9257337915 -0.1054183594 1.1042623069 N -18.5752932110 0.6826518053 6.6842478079 H -17.9126294930 -0.0727435469 6.4580022985 H -18.2051106868 1.6255161291 6.4906342399 H -18.8913724275 0.6807964608 7.6514924671 23 # ORCA AIMD Position Step 724, t=724.00 fs, E_Pot=-756.28037501 Hartree Al -0.5413426382 0.6363732010 -1.2346413699 O -1.0446222733 2.4655550623 -0.8005615293 H -0.5558254500 3.1940739787 -0.3470953813 H -1.9972320617 2.5520380593 -0.5363537866 O 1.3965206351 1.2135776414 -1.3901416396 H 1.6486020609 1.6342175375 -2.2519295527 H 2.0061507232 1.5937560523 -0.7176830883 O -2.1527457873 0.0545202324 -0.9873436226 H -3.0511956234 -0.0911915408 -1.3359518892 H -19.4171309127 0.5410617590 6.1330119188 O 0.1226613253 -1.0352278986 -1.9709575247 H 1.0392180829 -1.3524162091 -2.1248145905 H -0.5103408391 -1.7776978775 -2.1048188076 O -0.6112692270 1.2558929196 -3.1517236457 H -0.7979221363 0.6112389589 -3.8655002788 H -1.1787946635 2.0327660113 -3.3427766853 O -0.0932900867 0.1706519437 0.6535928710 H 0.6678555452 -0.2293664569 1.1130075143 H -0.9232992917 -0.1111441340 1.1006918348 N -18.6003080912 0.6824317898 6.6934336024 H -17.9516197785 -0.0698524226 6.4769288823 H -18.2282693431 1.6348107608 6.5025435619 H -18.9164015973 0.6747372898 7.6644109845 23 # ORCA AIMD Position Step 725, t=725.00 fs, E_Pot=-756.28047038 Hartree Al -0.5394334125 0.6365534290 -1.2368464266 O -1.0390489269 2.4675623219 -0.8031943951 H -0.5469869446 3.1916234986 -0.3567967141 H -1.9978021072 2.5493758308 -0.5373961167 O 1.4002215160 1.2142617049 -1.3911322149 H 1.6486471480 1.6395422572 -2.2523062927 H 2.0171025851 1.5920296929 -0.7215423077 O -2.1517262429 0.0526371038 -0.9887436127 H -3.0486511125 -0.0801723778 -1.3383136396 H -19.4468160273 0.5333555606 6.1504214388 O 0.1261958993 -1.0332161858 -1.9712578584 H 1.0382952051 -1.3526163979 -2.1207402630 H -0.5106009834 -1.7736312356 -2.1063429886 O -0.6066750277 1.2542700767 -3.1524776428 H -0.8057470077 0.6138224209 -3.8667183046 H -1.1715279568 2.0357421907 -3.3412379047 O -0.0881700361 0.1698796811 0.6515687323 H 0.6686164331 -0.2312871376 1.1165367154 H -0.9214163843 -0.1180442986 1.0976422626 N -18.6251402591 0.6829649265 6.7028830839 H -17.9824226221 -0.0719139792 6.4962255228 H -18.2488616169 1.6426730134 6.5128247718 H -18.9413248376 0.6660399306 7.6856897075 23 # ORCA AIMD Position Step 726, t=726.00 fs, E_Pot=-756.28172971 Hartree Al -0.5376482488 0.6365682239 -1.2390122591 O -1.0337654911 2.4697910197 -0.8056676977 H -0.5381473758 3.1894612729 -0.3666936194 H -1.9933085763 2.5452543507 -0.5394888206 O 1.4038735209 1.2151920958 -1.3922940411 H 1.6481572202 1.6429113697 -2.2504930889 H 2.0270546472 1.5888867674 -0.7253064173 O -2.1505395150 0.0508374298 -0.9901125349 H -3.0433139315 -0.0688188765 -1.3401804029 H -19.4899708002 0.5246027714 6.1572857659 O 0.1296532441 -1.0313142022 -1.9716317009 H 1.0387587910 -1.3540254552 -2.1168936878 H -0.5100616512 -1.7690305693 -2.1065814159 O -0.6021047030 1.2527594479 -3.1531664674 H -0.8129817072 0.6147115663 -3.8690093574 H -1.1637185758 2.0399350895 -3.3398979424 O -0.0833090281 0.1693068376 0.6493282294 H 0.6712195782 -0.2348255818 1.1211035243 H -0.9188036097 -0.1254914802 1.0942492511 N -18.6499119098 0.6844392998 6.7129325571 H -18.0037135158 -0.0799378540 6.5150243864 H -18.2682064779 1.6463221457 6.5219593283 H -18.9648300384 0.6554794894 7.7110158715 23 # ORCA AIMD Position Step 727, t=727.00 fs, E_Pot=-756.28233403 Hartree Al -0.5359801072 0.6364203292 -1.2411277792 O -1.0288429069 2.4720973153 -0.8080594939 H -0.5286540981 3.1892150271 -0.3756774021 H -1.9834614981 2.5401320271 -0.5424368803 O 1.4074715157 1.2163545270 -1.3935658212 H 1.6474117848 1.6446887928 -2.2474702736 H 2.0357292739 1.5841779780 -0.7290414253 O -2.1490144982 0.0491556576 -0.9913952989 H -3.0376602063 -0.0575389943 -1.3424539802 H -19.5396206729 0.5162133485 6.1580437440 O 0.1329627370 -1.0295091682 -1.9720695245 H 1.0416077088 -1.3569321486 -2.1134346623 H -0.5087422393 -1.7640126085 -2.1055613576 O -0.5976220145 1.2513850222 -3.1538518953 H -0.8193188148 0.6143587740 -3.8717028335 H -1.1547828915 2.0446402921 -3.3385239289 O -0.0787403757 0.1688620463 0.6469676960 H 0.6749415793 -0.2393671761 1.1259022522 H -0.9144704548 -0.1329138916 1.0898030505 N -18.6749716560 0.6865946041 6.7236054796 H -18.0176315025 -0.0913671632 6.5332510999 H -18.2872470741 1.6443976972 6.5303110390 H -18.9856035130 0.6440691553 7.7351754002 23 # ORCA AIMD Position Step 728, t=728.00 fs, E_Pot=-756.28165253 Hartree Al -0.5344174914 0.6361144349 -1.2431859964 O -1.0241813367 2.4743737444 -0.8104567659 H -0.5183143406 3.1917678015 -0.3831177091 H -1.9702010278 2.5346511193 -0.5454404517 O 1.4109745220 1.2176953177 -1.3948612142 H 1.6469179448 1.6456466046 -2.2449242385 H 2.0432247864 1.5779851393 -0.7325009072 O -2.1469899417 0.0476178640 -0.9925384301 H -3.0340933375 -0.0466516407 -1.3460120523 H -19.5868287632 0.5098758123 6.1584349266 O 0.1361538242 -1.0277918948 -1.9725703496 H 1.0466011080 -1.3611837924 -2.1103179367 H -0.5069923037 -1.7590679743 -2.1033880723 O -0.5932841892 1.2501416396 -3.1546091228 H -0.8243922275 0.6135960418 -3.8738072622 H -1.1442598817 2.0492130471 -3.3369800043 O -0.0744114788 0.1684676332 0.6445835084 H 0.6784907296 -0.2439730839 1.1297536021 H -0.9081642393 -0.1399797675 1.0839941904 N -18.7006642155 0.6888634435 6.7347423756 H -18.0284969730 -0.1015143290 6.5512581270 H -18.3063888751 1.6372922464 6.5380502722 H -19.0029125501 0.6329255042 7.7540541211 23 # ORCA AIMD Position Step 729, t=729.00 fs, E_Pot=-756.28080613 Hartree Al -0.5329412373 0.6356586554 -1.2451849047 O -1.0195318653 2.4765842045 -0.8129303202 H -0.5076850862 3.1968381652 -0.3890968632 H -1.9570246310 2.5295216826 -0.5472828729 O 1.4143221694 1.2191457952 -1.3961095887 H 1.6472166539 1.6466130128 -2.2445180854 H 2.0499622397 1.5705832855 -0.7352146548 O -2.1444017173 0.0462304357 -0.9935215234 H -3.0336008780 -0.0362414064 -1.3511956922 H -19.6246780015 0.5068500427 6.1629276760 O 0.1393379903 -1.0261666074 -1.9731421196 H 1.0523995180 -1.3662227096 -2.1073303284 H -0.5053235761 -1.7548640582 -2.1002036549 O -0.5891214377 1.2490036416 -3.1554951367 H -0.8279011010 0.6132084594 -3.8744743445 H -1.1319891760 2.0533523906 -3.3352746516 O -0.0702207207 0.1680676032 0.6422372247 H 0.6807340351 -0.2477703285 1.1315662174 H -0.9004915560 -0.1466654221 1.0769837536 N -18.7271848058 0.6906176050 6.7461494061 H -18.0407619417 -0.1058904491 6.5693100931 H -18.3255175064 1.6269273670 6.5451471967 H -19.0168423002 0.6231058917 7.7657391622 23 # ORCA AIMD Position Step 730, t=730.00 fs, E_Pot=-756.28099724 Hartree Al -0.5315267668 0.6350650219 -1.2471252238 O -1.0146057291 2.4787577540 -0.8155171265 H -0.4979130217 3.2032121997 -0.3942428597 H -1.9474634337 2.5253659753 -0.5467533936 O 1.4174570431 1.2206536171 -1.3972933980 H 1.6486717654 1.6480629530 -2.2470670812 H 2.0564938785 1.5623349640 -0.7367026065 O -2.1413227575 0.0449807180 -0.9943719288 H -3.0351368973 -0.0261631201 -1.3575564705 H -19.6497542362 0.5076587381 6.1737905864 O 0.1426446965 -1.0246560344 -1.9737977102 H 1.0572845839 -1.3713296046 -2.1042115378 H -0.5041470986 -1.7519368988 -2.0961266242 O -0.5851285373 1.2479407026 -3.1565237995 H -0.8297330796 0.6135743036 -3.8733910329 H -1.1181754467 2.0572227356 -3.3335664679 O -0.0660718521 0.1676461631 0.6399382015 H 0.6812976088 -0.2502911270 1.1307461575 H -0.8927096945 -0.1532011916 1.0692897076 N -18.7545390907 0.6913728468 6.7576460499 H -18.0575565168 -0.1018339057 6.5872821542 H -18.3442290807 1.6159813332 6.5514743003 H -19.0282731425 0.6154745387 7.7708428506 23 # ORCA AIMD Position Step 731, t=731.00 fs, E_Pot=-756.28216559 Hartree Al -0.5301460684 0.6343505475 -1.2490075588 O -1.0092282471 2.4809509967 -0.8182104883 H -0.4902318996 3.2094239150 -0.3993055659 H -1.9432093587 2.5225923453 -0.5431997361 O 1.4203450477 1.2222032110 -1.3984589925 H 1.6513593980 1.6498911699 -2.2520953895 H 2.0632453259 1.5535732245 -0.7367284636 O -2.1379230485 0.0438482983 -0.9951493614 H -3.0362874991 -0.0162067557 -1.3640899772 H -19.6623288667 0.5120132438 6.1909792358 O 0.1461521022 -1.0233004302 -1.9745489359 H 1.0599865871 -1.3759141456 -2.1007826874 H -0.5035485100 -1.7504321731 -2.0912146394 O -0.5812705880 1.2469338665 -3.1576579211 H -0.8300183624 0.6145276281 -3.8709310723 H -1.1033107543 2.0613421792 -3.3321251564 O -0.0619227984 0.1672266784 0.6376491972 H 0.6807821711 -0.2516171113 1.1273760946 H -0.8862311993 -0.1598986460 1.0615385366 N -18.7825318209 0.6909175929 6.7690634563 H -18.0800667260 -0.0891549333 6.6045904662 H -18.3621942116 1.6069123447 6.5569800374 H -19.0387357474 0.6106124973 7.7723673986 23 # ORCA AIMD Position Step 732, t=732.00 fs, E_Pot=-756.28296987 Hartree Al -0.5287678759 0.6335372329 -1.2508320430 O -1.0034384219 2.4832071649 -0.8209630412 H -0.4854241605 3.2144482159 -0.4047726678 H -1.9430577465 2.5213399823 -0.5368770462 O 1.4229855048 1.2238173159 -1.3996921317 H 1.6551107309 1.6515059753 -2.2580430640 H 2.0703213255 1.5444844169 -0.7354830466 O -2.1343815734 0.0428134342 -0.9959123385 H -3.0346538356 -0.0062266490 -1.3697801606 H -19.6663858458 0.5188052547 6.2121114707 O 0.1498484322 -1.0221476570 -1.9754028558 H 1.0602318775 -1.3797336704 -2.0970080100 H -0.5032258242 -1.7500264402 -2.0854563048 O -0.5774960466 1.2459850939 -3.1588207273 H -0.8291209261 0.6154518501 -3.8680419169 H -1.0879716877 2.0663304986 -3.3312636369 O -0.0578115936 0.1668557790 0.6353088538 H 0.6805813956 -0.2523247984 1.1221485631 H -0.8820223742 -0.1669553718 1.0541679015 N -18.8107735486 0.6893859587 6.7802846414 H -18.1073696371 -0.0701862659 6.6202593298 H -18.3795571155 1.6010314327 6.5618739056 H -19.0500998820 0.6087886824 7.7749380243 23 # ORCA AIMD Position Step 733, t=733.00 fs, E_Pot=-756.28233243 Hartree Al -0.5273581245 0.6326503457 -1.2525992850 O -0.9974592292 2.4855294280 -0.8237102369 H -0.4835065752 3.2181018761 -0.4106649701 H -1.9436032472 2.5215364533 -0.5288166233 O 1.4254066613 1.2255374934 -1.4010731339 H 1.6596820560 1.6521733376 -2.2630095665 H 2.0774615958 1.5350925792 -0.7335763613 O -2.1308052078 0.0418628679 -0.9966901667 H -3.0290467862 0.0037820707 -1.3740796283 H -19.6693570452 0.5262254900 6.2326233430 O 0.1536368508 -1.0212376971 -1.9763592090 H 1.0588634229 -1.3829581740 -2.0930011726 H -0.5026315321 -1.7500920613 -2.0788089579 O -0.5737539924 1.2451180756 -3.1599236508 H -0.8275137293 0.6155971332 -3.8658836062 H -1.0725993348 2.0725652344 -3.3312634797 O -0.0538449389 0.1665758328 0.6328613673 H 0.6823239966 -0.2532139042 1.1160316287 H -0.8801604262 -0.1742956765 1.0472321054 N -18.8387372896 0.6872358380 6.7913489132 H -18.1366282598 -0.0493691632 6.6330791056 H -18.3971142611 1.5981903437 6.5666929249 H -19.0640996325 0.6100408015 7.7831579809 23 # ORCA AIMD Position Step 734, t=734.00 fs, E_Pot=-756.28121747 Hartree Al -0.5258809651 0.6317147188 -1.2543120212 O -0.9915786312 2.4878766480 -0.8264026780 H -0.4837101432 3.2210803223 -0.4165489961 H -1.9411036698 2.5229920991 -0.5203037334 O 1.4276470263 1.2273972326 -1.4026385340 H 1.6649358234 1.6514021792 -2.2655969930 H 2.0841987407 1.5253253524 -0.7318198528 O -2.1271901781 0.0409888914 -0.9974691635 H -3.0200179301 0.0137156662 -1.3771443013 H -19.6802899127 0.5322266434 6.2469382116 O 0.1573762566 -1.0205900148 -1.9774112511 H 1.0574929496 -1.3860663032 -2.0889663309 H -0.5012334541 -1.7500002831 -2.0712460857 O -0.5700125639 1.2443670742 -3.1609001368 H -0.8255982208 0.6145138898 -3.8653296345 H -1.0573350907 2.0799229246 -3.3323243933 O -0.0501497664 0.1663995859 0.6302829962 H 0.6871095317 -0.2549010742 1.1097817735 H -0.8798026269 -0.1815669824 1.0404174422 N -18.8659028074 0.6850954045 6.8025230828 H -18.1639114857 -0.0321417382 6.6418863841 H -18.4161199178 1.5972080754 6.5721724830 H -19.0818048371 0.6143051733 7.7994180651 23 # ORCA AIMD Position Step 735, t=735.00 fs, E_Pot=-756.28160060 Hartree Al -0.5243067352 0.6307511741 -1.2559733515 O -0.9860306107 2.4901816577 -0.8290225455 H -0.4847629841 3.2245989416 -0.4217539802 H -1.9331449249 2.5254686240 -0.5123580339 O 1.4297316434 1.2294004186 -1.4043650566 H 1.6709517944 1.6491740149 -2.2654384496 H 2.0900907898 1.5151216257 -0.7309391918 O -2.1234337454 0.0401888689 -0.9981999442 H -3.0095619440 0.0234315862 -1.3797254781 H -19.7055028233 0.5354086289 6.2513360704 O 0.1609402404 -1.0202021285 -1.9785492021 H 1.0578014795 -1.3895884765 -2.0851070757 H -0.4987718634 -1.7494142971 -2.0627952350 O -0.5662681521 1.2437592199 -3.1617295394 H -0.8235625038 0.6123506623 -3.8666088849 H -1.0420510623 2.0877837495 -3.3345568440 O -0.0468118700 0.1663004465 0.6275944788 H 0.6949367320 -0.2574926425 1.1035717178 H -0.8796184013 -0.1882961690 1.0332638311 N -18.8919806632 0.6834981438 6.8141679446 H -18.1858787890 -0.0230303979 6.6459846007 H -18.4378138675 1.5967283921 6.5789933467 H -19.1033590525 0.6214492228 7.8225906632 23 # ORCA AIMD Position Step 736, t=736.00 fs, E_Pot=-756.28316318 Hartree Al -0.5226065132 0.6297811206 -1.2575868638 O -0.9809180023 2.4923853921 -0.8315769974 H -0.4853782780 3.2297293626 -0.4257373751 H -1.9195145077 2.5287329598 -0.5054187311 O 1.4316547693 1.2315110996 -1.4061768229 H 1.6780296144 1.6459730524 -2.2633067500 H 2.0949366503 1.5045372605 -0.7313159065 O -2.1193987023 0.0394576418 -0.9988139778 H -3.0003345117 0.0328057581 -1.3828568017 H -19.7441443394 0.5357778594 6.2469805255 O 0.1642707848 -1.0200605989 -1.9797632560 H 1.0607178076 -1.3937796091 -2.0815379885 H -0.4953789192 -1.7484442164 -2.0535662045 O -0.5625447129 1.2432991797 -3.1624387550 H -0.8213345807 0.6098834979 -3.8692359684 H -1.0265106312 2.0952465699 -3.3379958710 O -0.0438404165 0.1662217745 0.6248502762 H 0.7046241950 -0.2605160727 1.0969416265 H -0.8783644249 -0.1940970481 1.0254632164 N -18.9170590353 0.6826362485 6.8264425630 H -18.2018875682 -0.0235075738 6.6456189162 H -18.4630070793 1.5958566108 6.5875771864 H -19.1281105474 0.6311639939 7.8485864676 23 # ORCA AIMD Position Step 737, t=737.00 fs, E_Pot=-756.28381560 Hartree Al -0.5207546005 0.6288253779 -1.2591577958 O -0.9761752245 2.4944757605 -0.8340865659 H -0.4847141941 3.2367844751 -0.4284279649 H -1.9022936686 2.5325695744 -0.4991990112 O 1.4333784862 1.2336653355 -1.4079755215 H 1.6866056465 1.6425988530 -2.2607716549 H 2.0989047060 1.4937501090 -0.7328545322 O -2.1149997525 0.0387835872 -0.9992600974 H -2.9942412537 0.0417991331 -1.3872770237 H -19.7890408729 0.5345027494 6.2394045678 O 0.1674065465 -1.0201547319 -1.9810492024 H 1.0659442419 -1.3984322546 -2.0782350371 H -0.4915270434 -1.7475968690 -2.0437092816 O -0.5588760705 1.2429654334 -3.1630824628 H -0.8186776300 0.6082020057 -3.8723038673 H -1.0105278678 2.1015045730 -3.3426410213 O -0.0411688891 0.1661062699 0.6221069621 H 0.7143626680 -0.2631976831 1.0891246230 H -0.8753846530 -0.1988676482 1.0170457583 N -18.9414907534 0.6823174821 6.8391927714 H -18.2146571482 -0.0313887951 6.6421321448 H -18.4918467615 1.5945018767 6.5979699533 H -19.1550325665 0.6428619035 7.8724350928 23 # ORCA AIMD Position Step 738, t=738.00 fs, E_Pot=-756.28302947 Hartree Al -0.5187248587 0.6279046372 -1.2606947075 O -0.9715904975 2.4965048050 -0.8365734913 H -0.4825704239 3.2450700508 -0.4303389585 H -1.8851791700 2.5367939432 -0.4928164530 O 1.4348506376 1.2357956031 -1.4096840973 H 1.6970697980 1.6398246799 -2.2594857716 H 2.1024849912 1.4830304010 -0.7350384723 O -2.1102674111 0.0381497377 -0.9995345181 H -2.9913634541 0.0504248925 -1.3929627394 H -19.8315974341 0.5330193895 6.2351416077 O 0.1704622567 -1.0204866581 -1.9824083439 H 1.0721503843 -1.4029445622 -2.0750776487 H -0.4878151325 -1.7475475088 -2.0333817795 O -0.5552821826 1.2427199170 -3.1637141814 H -0.8153385646 0.6082508010 -3.8749511392 H -0.9940983650 2.1061486531 -3.3484846546 O -0.0386873994 0.1659233640 0.6193870813 H 0.7224993367 -0.2648619696 1.0794984199 H -0.8708048436 -0.2028462509 1.0084243990 N -18.9656529689 0.6821374651 6.8520972171 H -18.2288273150 -0.0422924268 6.6376124514 H -18.5238636566 1.5933184898 6.6098603292 H -19.1831566791 0.6556911818 7.8902241292 23 # ORCA AIMD Position Step 739, t=739.00 fs, E_Pot=-756.28218737 Hartree Al -0.5164917463 0.6270392429 -1.2622092436 O -0.9669110811 2.4985690546 -0.8390472190 H -0.4792171961 3.2532133501 -0.4323619468 H -1.8719405898 2.5412316105 -0.4852472461 O 1.4360318770 1.2378614553 -1.4112851973 H 1.7095433681 1.6380135468 -2.2603564407 H 2.1062939004 1.4726431073 -0.7371551816 O -2.1053455759 0.0375375990 -0.9996824602 H -2.9899558996 0.0586936209 -1.3991075862 H -19.8655867816 0.5323879887 6.2390222703 O 0.1735652667 -1.0210742308 -1.9838449415 H 1.0776913851 -1.4066124390 -2.0719312690 H -0.4846625036 -1.7487967209 -2.0227036851 O -0.5517577067 1.2425234354 -3.1643603119 H -0.8111884787 0.6104434566 -3.8767672200 H -0.9774227739 2.1093106646 -3.3555278129 O -0.0362916455 0.1656864605 0.6166625217 H 0.7282049561 -0.2652746172 1.0679415984 H -0.8654052526 -0.2065439386 1.0002790410 N -18.9898095784 0.6817020815 6.8648263336 H -18.2487190421 -0.0518109272 6.6342589157 H -18.5581966814 1.5933241838 6.6227023755 H -19.2118311568 0.6686410501 7.9001587327 23 # ORCA AIMD Position Step 740, t=740.00 fs, E_Pot=-756.28257856 Hartree Al -0.5140319783 0.6262510624 -1.2637131134 O -0.9619825674 2.5007705743 -0.8414831091 H -0.4750644429 3.2597501348 -0.4354108306 H -1.8646179070 2.5456768999 -0.4760004269 O 1.4369217976 1.2398648002 -1.4128285498 H 1.7237212638 1.6369353031 -2.2630861832 H 2.1107702685 1.4627628853 -0.7386200113 O -2.1004274932 0.0369321943 -0.9997713777 H -2.9874954630 0.0665575940 -1.4045537525 H -19.8882361918 0.5331018150 6.2533269758 O 0.1767915299 -1.0219469499 -1.9853598610 H 1.0813650422 -1.4089367723 -2.0687302134 H -0.4821060582 -1.7514262532 -2.0117679626 O -0.5482747171 1.2423512366 -3.1650106399 H -0.8062960047 0.6144973274 -3.8779704870 H -0.9608616141 2.1115823128 -3.3637550974 O -0.0339247971 0.1654495188 0.6138627953 H 0.7317279059 -0.2647645279 1.0549481990 H -0.8602590204 -0.2105655436 0.9933624953 N -19.0140877920 0.6807654465 6.8770947707 H -18.2768777881 -0.0569432084 6.6338655373 H -18.5938090133 1.5955032029 6.6358490020 H -19.2408196063 0.6806477334 7.9028946411 23 # ORCA AIMD Position Step 741, t=741.00 fs, E_Pot=-756.28392872 Hartree Al -0.5113264290 0.6255636994 -1.2652161820 O -0.9568465864 2.5031771722 -0.8438128845 H -0.4703135951 3.2637528073 -0.4400696113 H -1.8623983470 2.5498621460 -0.4655927124 O 1.4375697186 1.2418482179 -1.4144029157 H 1.7389058819 1.6358650465 -2.2663436264 H 2.1159467297 1.4533917762 -0.7392266217 O -2.0956736418 0.0363204496 -0.9998528210 H -2.9820513271 0.0739424188 -1.4084019060 H -19.9003317292 0.5350656055 6.2776462551 O 0.1801269767 -1.0231346675 -1.9869479781 H 1.0829372057 -1.4098433672 -2.0655095264 H -0.4797657566 -1.7550472777 -2.0006427421 O -0.5447992924 1.2422025682 -3.1656240210 H -0.8008979621 0.6195438843 -3.8793099822 H -0.9447723834 2.1137405233 -3.3730986554 O -0.0316060397 0.1652868976 0.6109022569 H 0.7342487114 -0.2641359785 1.0414917836 H -0.8561764433 -0.2153614712 0.9882284355 N -19.0384646883 0.6793065325 6.8886849469 H -18.3135164020 -0.0566937091 6.6375083262 H -18.6297755689 1.6002389051 6.6487402533 H -19.2702623696 0.6907205902 7.9013023747 23 # ORCA AIMD Position Step 742, t=742.00 fs, E_Pot=-756.28470106 Hartree Al -0.5083645445 0.6249997179 -1.2667259044 O -0.9517149694 2.5057993542 -0.8459433422 H -0.4647760124 3.2651539743 -0.4464075951 H -1.8621778227 2.5534946241 -0.4554459252 O 1.4380687842 1.2438696377 -1.4160854989 H 1.7542021725 1.6339568138 -2.2685039749 H 2.1213637574 1.4443947992 -0.7392246652 O -2.0911467040 0.0356933128 -0.9999392845 H -2.9732015762 0.0807631836 -1.4104091313 H -19.9062411507 0.5376074069 6.3088604902 O 0.1834740763 -1.0246539270 -1.9885939508 H 1.0832222949 -1.4097115281 -2.0624076687 H -0.4770137933 -1.7589701762 -1.9894311730 O -0.5413035259 1.2421017517 -3.1661551999 H -0.7952873664 0.6244579326 -3.8817235511 H -0.9294059769 2.1164066680 -3.3833686570 O -0.0294193784 0.1652618058 0.6077123584 H 0.7373315353 -0.2643646175 1.0287021900 H -0.8533069988 -0.2210271218 0.9850427427 N -19.0627812091 0.6775559305 6.8995112540 H -18.3563965012 -0.0522941104 6.6453768833 H -18.6654412874 1.6070341210 6.6610339452 H -19.3005310263 0.6980589751 7.8996824327 23 # ORCA AIMD Position Step 743, t=743.00 fs, E_Pot=-756.28389236 Hartree Al -0.5051396040 0.6245799979 -1.2682494914 O -0.9468533820 2.5085888040 -0.8477993309 H -0.4578998719 3.2647174208 -0.4540236943 H -1.8603044000 2.5563632098 -0.4471812884 O 1.4385261020 1.2459797681 -1.4179062231 H 1.7688263856 1.6305922382 -2.2684265670 H 2.1262616074 1.4355394858 -0.7391388413 O -2.0867960676 0.0350394627 -0.9999960457 H -2.9622291943 0.0870102799 -1.4111185926 H -19.9135614788 0.5395610562 6.3414638093 O 0.1866963113 -1.0264981366 -1.9902782445 H 1.0837258451 -1.4092243386 -2.0596103336 H -0.4732687974 -1.7625461124 -1.9782486702 O -0.5377796301 1.2420855625 -3.1665857511 H -0.7896483536 0.6283274432 -3.8858617407 H -0.9147698104 2.1197798863 -3.3942430844 O -0.0274660804 0.1653969886 0.6042695086 H 0.7421213378 -0.2661585796 1.0173858108 H -0.8510526824 -0.2272741655 0.9835478069 N -19.0867913255 0.6759608200 6.9097174244 H -18.4012062223 -0.0470046091 6.6567548001 H -18.7004490036 1.6146244186 6.6726288107 H -19.3319467358 0.7021412760 7.9022859852 23 # ORCA AIMD Position Step 744, t=744.00 fs, E_Pot=-756.28269399 Hartree Al -0.5016493602 0.6243201635 -1.2697950005 O -0.9424622137 2.5114584365 -0.8493561401 H -0.4489538897 3.2637035616 -0.4622379729 H -1.8542529151 2.5584245086 -0.4419101797 O 1.4390298980 1.2482016924 -1.4198359187 H 1.7823273135 1.6256124923 -2.2659735718 H 2.1298915182 1.4266072740 -0.7394564629 O -2.0824881722 0.0343463602 -0.9999571590 H -2.9515420770 0.0927579136 -1.4116088174 H -19.9311531761 0.5395890406 6.3690590527 O 0.1896806712 -1.0286390522 -1.9919819991 H 1.0859560799 -1.4090755200 -2.0572918341 H -0.4682602821 -1.7654690193 -1.9672187882 O -0.5342437351 1.2421851333 -3.1669485339 H -0.7839286474 0.6308284832 -3.8916916463 H -0.9006462801 2.1235644991 -3.4052786738 O -0.0258027409 0.1656602346 0.6006047039 H 0.7486811833 -0.2695926104 1.0076926507 H -0.8483695807 -0.2335570027 0.9832036127 N -19.1102848217 0.6750697566 6.9196895828 H -18.4425571346 -0.0452921474 6.6702690533 H -18.7346015284 1.6214429163 6.6835792349 H -19.3644137190 0.7027146941 7.9115773476 23 # ORCA AIMD Position Step 745, t=745.00 fs, E_Pot=-756.28315476 Hartree Al -0.4979017542 0.6242293601 -1.2713702903 O -0.9386020585 2.5143161213 -0.8506445391 H -0.4373815895 3.2632800316 -0.4704077134 H -1.8435130699 2.5598349442 -0.4398134724 O 1.4396236743 1.2505235918 -1.4217973442 H 1.7946752702 1.6193404839 -2.2620863191 H 2.1318046845 1.4174719052 -0.7403559554 O -2.0780809433 0.0336046617 -0.9997596903 H -2.9434742172 0.0981198753 -1.4129476583 H -19.9646418398 0.5368608019 6.3874848846 O 0.1923912808 -1.0310366323 -1.9936920324 H 1.0906714667 -1.4096547217 -2.0555615036 H -0.4621561604 -1.7679194230 -1.9564457482 O -0.5307307595 1.2424110734 -3.1673274903 H -0.7778439047 0.6322732369 -3.8984477732 H -0.8867175877 2.1271696052 -3.4159727768 O -0.0244061265 0.1659766401 0.5967932899 H 0.7559358519 -0.2740689563 0.9991258295 H -0.8442896184 -0.2393038687 0.9834190172 N -19.1332792857 0.6753098430 6.9298569857 H -18.4759208969 -0.0509660868 6.6845200025 H -18.7676552708 1.6262182694 6.6939593216 H -19.3971928342 0.6997532221 7.9272371848 23 # ORCA AIMD Position Step 746, t=746.00 fs, E_Pot=-756.28471451 Hartree Al -0.4939097982 0.6243156701 -1.2729834872 O -0.9351657244 2.5170982954 -0.8517362389 H -0.4232074400 3.2639104374 -0.4782251328 H -1.8297473114 2.5609537550 -0.4400444267 O 1.4402985229 1.2529027703 -1.4236929752 H 1.8061746845 1.6124324056 -2.2584548210 H 2.1320309491 1.4081506377 -0.7415581951 O -2.0735166779 0.0328082005 -0.9993755751 H -2.9391150764 0.1031648279 -1.4156448364 H -20.0120760175 0.5316884885 6.3975337093 O 0.1948877798 -1.0336515341 -1.9954007102 H 1.0974367626 -1.4108708776 -2.0544426977 H -0.4554945797 -1.7704947636 -1.9460159371 O -0.5272835071 1.2427490259 -3.1678312524 H -0.7709966109 0.6333560232 -3.9049237458 H -0.8727265831 2.1300127711 -3.4258375503 O -0.0231843223 0.1662580213 0.5929265027 H 0.7622073798 -0.2785980878 0.9908611283 H -0.8383459725 -0.2441092179 0.9837705392 N -19.1561248695 0.6767308175 6.9404003145 H -18.4999784676 -0.0646884662 6.6989064563 H -18.7991795480 1.6284094923 6.7037597470 H -19.4290003572 0.6934575636 7.9465200320 23 # ORCA AIMD Position Step 747, t=747.00 fs, E_Pot=-756.28512068 Hartree Al -0.4896948453 0.6245831666 -1.2746428885 O -0.9319019105 2.5197872775 -0.8527274314 H -0.4071644251 3.2651820072 -0.4857917333 H -1.8162337956 2.5622838042 -0.4409363720 O 1.4410092421 1.2552866304 -1.4254453859 H 1.8172425895 1.6055757832 -2.2568194078 H 2.1310601890 1.3987828172 -0.7423966312 O -2.0688585517 0.0319606031 -0.9988337374 H -2.9376157087 0.1078381576 -1.4193123932 H -20.0652414884 0.5253487423 6.4038360969 O 0.1972977219 -1.0364557982 -1.9971053827 H 1.1048537640 -1.4122558484 -2.0538975356 H -0.4489408781 -1.7739304814 -1.9359849330 O -0.5239324267 1.2431680321 -3.1685549222 H -0.7630540057 0.6347290610 -3.9099913222 H -0.8585868282 2.1318204478 -3.4345036067 O -0.0220157943 0.1664388323 0.5890761857 H 0.7660735900 -0.2822628890 0.9821833650 H -0.8307863590 -0.2478458997 0.9841014717 N -19.1793443788 0.6789433507 6.9512173258 H -18.5172600105 -0.0831339193 6.7138760596 H -18.8285959660 1.6283421600 6.7128764632 H -19.4584284405 0.6843130323 7.9656929892 23 # ORCA AIMD Position Step 748, t=748.00 fs, E_Pot=-756.28406863 Hartree Al -0.4852793245 0.6250342444 -1.2763580819 O -0.9285053472 2.5224020954 -0.8537128551 H -0.3905010480 3.2660789611 -0.4934767900 H -1.8065120443 2.5643813698 -0.4406070400 O 1.4417084011 1.2576399008 -1.4270328808 H 1.8281143778 1.5991498921 -2.2581577477 H 2.1296048020 1.3895536882 -0.7421043162 O -2.0642501253 0.0310735049 -0.9982045151 H -2.9367254701 0.1119750182 -1.4229092629 H -20.1147960571 0.5193373002 6.4115448397 O 0.1997568884 -1.0394400681 -1.9988066205 H 1.1112694830 -1.4132522877 -2.0538732380 H -0.4429848193 -1.7787605612 -1.9263790673 O -0.5206799993 1.2436334643 -3.1695491561 H -0.7538826403 0.6366466689 -3.9130636602 H -0.8444041643 2.1327903215 -3.4417961904 O -0.0207930094 0.1664985144 0.5852704452 H 0.7670278894 -0.2845940781 0.9727848099 H -0.8225098537 -0.2506654374 0.9845211355 N -19.2033881321 0.6813130574 6.9621082518 H -18.5324233698 -0.1007389204 6.7303678693 H -18.8553356836 1.6270073656 6.7211690618 H -19.4843977487 0.6730849020 7.9815472504 23 # ORCA AIMD Position Step 749, t=749.00 fs, E_Pot=-756.28318459 Hartree Al -0.4806804484 0.6256724746 -1.2781400827 O -0.9247596773 2.5249683788 -0.8547490092 H -0.3745517704 3.2655693467 -0.5016249563 H -1.8025374131 2.5677406957 -0.4378455615 O 1.4423800648 1.2599587000 -1.4284975445 H 1.8386268189 1.5930632168 -2.2622208264 H 2.1282874452 1.3806353530 -0.7401547375 O -2.0598373506 0.0301586685 -0.9975599710 H -2.9341117101 0.1153870460 -1.4253611281 H -20.1539236363 0.5148009737 6.4241691843 O 0.2023459900 -1.0426138693 -2.0005024466 H 1.1155303307 -1.4135097288 -2.0543484242 H -0.4376998191 -1.7850309477 -1.9172396070 O -0.5175005863 1.2441197067 -3.1708063540 H -0.7435947352 0.6388266267 -3.9142970364 H -0.8304334459 2.1335163469 -3.4477309954 O -0.0194594741 0.1664619473 0.5814918905 H 0.7657085874 -0.2857232444 0.9628714010 H -0.8147301708 -0.2528560398 0.9852822649 N -19.2285115749 0.6832293106 6.9729089741 H -18.5499340486 -0.1122494944 6.7490668829 H -18.8790235018 1.6255212702 6.7285777802 H -19.5064081734 0.6607388329 7.9923719766 23 # ORCA AIMD Position Step 750, t=750.00 fs, E_Pot=-756.28362967 Hartree Al -0.4759224280 0.6264983091 -1.2799975254 O -0.9206488454 2.5274873477 -0.8558288859 H -0.3602802102 3.2631800407 -0.5102873842 H -1.8034331291 2.5726773663 -0.4327642299 O 1.4430543419 1.2622645119 -1.4299153831 H 1.8482501851 1.5868636139 -2.2676977473 H 2.1273662360 1.3721563082 -0.7365512943 O -2.0556954100 0.0292278739 -0.9969451383 H -2.9284295358 0.1179450993 -1.4260574691 H -20.1795316706 0.5123056034 6.4429645226 O 0.2050569088 -1.0459950515 -2.0021835094 H 1.1174596604 -1.4130629961 -2.0553566189 H -0.4327252183 -1.7922333252 -1.9086620848 O -0.5143507321 1.2446193451 -3.1722681436 H -0.7325202361 0.6405335717 -3.9145194265 H -0.8170087617 2.1347578223 -3.4524570017 O -0.0180249550 0.1663832751 0.5776999539 H 0.7637065013 -0.2863120053 0.9530873092 H -0.8085592045 -0.2546473481 0.9865749994 N -19.2547471818 0.6843003923 6.9835129749 H -18.5725774764 -0.1144501161 6.7699671251 H -18.8996572525 1.6244784968 6.7352686021 H -19.5246025123 0.6483398408 7.9983577974 23 # ORCA AIMD Position Step 751, t=751.00 fs, E_Pot=-756.28491146 Hartree Al -0.4710382502 0.6275085565 -1.2819344629 O -0.9163502567 2.5299201477 -0.8568956164 H -0.3479951706 3.2592560127 -0.5191360288 H -1.8059557249 2.5792980984 -0.4266472497 O 1.4437946696 1.2645873863 -1.4313513496 H 1.8563506045 1.5799999906 -2.2728536954 H 2.1266509712 1.3641907286 -0.7318851963 O -2.0517967674 0.0282883378 -0.9963602352 H -2.9199088097 0.1196557563 -1.4251417579 H -20.1923159724 0.5117642436 6.4669971596 O 0.2077991734 -1.0495925933 -2.0038335615 H 1.1179245432 -1.4123383894 -2.0569882797 H -0.4274777813 -1.7995402790 -1.9007780680 O -0.5111883849 1.2451439819 -3.1738510416 H -0.7210853687 0.6408987800 -3.9148699699 H -0.8044201918 2.1370926644 -3.4561724565 O -0.0165544722 0.1663153107 0.5738617584 H 0.7629285740 -0.2872416168 0.9442322255 H -0.8045778661 -0.2560242976 0.9883457972 N -19.2819068868 0.6844332231 6.9938588303 H -18.6009778630 -0.1067849535 6.7922981735 H -18.9176772947 1.6236641844 6.7416761874 H -19.5397182477 0.6369281054 8.0015766605 23 # ORCA AIMD Position Step 752, t=752.00 fs, E_Pot=-756.28552516 Hartree Al -0.4660658073 0.6286965284 -1.2839516762 O -0.9121216181 2.5321947316 -0.8578853261 H -0.3373805133 3.2548269091 -0.5275547116 H -1.8062441778 2.5875430926 -0.4211817451 O 1.4446671379 1.2669434953 -1.4328225970 H 1.8625228648 1.5721383044 -2.2763321440 H 2.1256641531 1.3568054981 -0.7271360537 O -2.0480179795 0.0273414212 -0.9957629062 H -2.9102537605 0.1206680056 -1.4234664844 H -20.1968169019 0.5123949702 6.4932187532 O 0.2104471113 -1.0533948972 -2.0054327627 H 1.1184182226 -1.4119849971 -2.0593621270 H -0.4214692356 -1.8061759832 -1.8937361250 O -0.5079838779 1.2457147698 -3.1754851449 H -0.7096664224 0.6393565689 -3.9162786206 H -0.7928493878 2.1406409828 -3.4590438868 O -0.0151215252 0.1662775349 0.5699793206 H 0.7647088587 -0.2891452808 0.9368800405 H -0.8026867053 -0.2566872885 0.9902343739 N -19.3096105265 0.6838397137 7.0039723369 H -18.6335304289 -0.0914539568 6.8146168336 H -18.9339334167 1.6221911657 6.7484446874 H -19.5529106596 0.6274305775 8.0053662977 23 # ORCA AIMD Position Step 753, t=753.00 fs, E_Pot=-756.28463908 Hartree Al -0.4610431212 0.6300513077 -1.2860490650 O -0.9081753016 2.5342300641 -0.8587654838 H -0.3276989267 3.2512289982 -0.5348602108 H -1.8015363153 2.5972638748 -0.4176335577 O 1.4457077339 1.2693274915 -1.4342913857 H 1.8668234389 1.5632967215 -2.2776795624 H 2.1239517903 1.3500788226 -0.7232815097 O -2.0441847473 0.0263840228 -0.9950892825 H -2.9018786616 0.1212217521 -1.4222336751 H -20.2010916288 0.5127642636 6.5167700235 O 0.2129005312 -1.0573700710 -2.0069661511 H 1.1203969214 -1.4126112110 -2.0625955652 H -0.4145477692 -1.8117466208 -1.8876234344 O -0.5047263009 1.2463469286 -3.1771443855 H -0.6984540553 0.6359955419 -3.9190241442 H -0.7823230408 2.1449720224 -3.4611806417 O -0.0137583468 0.1662397840 0.5660969270 H 0.7691424665 -0.2920495561 0.9310910901 H -0.8022045262 -0.2561396036 0.9916520172 N -19.3373569337 0.6829763036 7.0140366498 H -18.6666530879 -0.0730666045 6.8350302728 H -18.9495048410 1.6190132580 6.7562400863 H -19.5654637706 0.6205949551 8.0132122192 23 # ORCA AIMD Position Step 754, t=754.00 fs, E_Pot=-756.28353563 Hartree Al -0.4560048669 0.6315586542 -1.2882276603 O -0.9045844860 2.5359708432 -0.8595482309 H -0.3182524080 3.2494982382 -0.5405884933 H -1.7911762922 2.6083050486 -0.4163483091 O 1.4469011847 1.2717115075 -1.4356792074 H 1.8698174181 1.5538480172 -2.2774892401 H 2.1213785642 1.3441225080 -0.7209375335 O -2.0401516142 0.0254149763 -0.9942912023 H -2.8966391630 0.1215246694 -1.4223811528 H -20.2144671663 0.5112018420 6.5323359911 O 0.2151403524 -1.0614757734 -2.0084295838 H 1.1245268206 -1.4145062176 -2.0667598996 H -0.4070066847 -1.8164011438 -1.8824288432 O -0.5014186382 1.2470360899 -3.1788525633 H -0.6874382104 0.6316057583 -3.9226349995 H -0.7727684621 2.1492869964 -3.4626627608 O -0.0124275993 0.1661333080 0.5622875436 H 0.7750387981 -0.2953396295 0.9264068265 H -0.8022625545 -0.2539006425 0.9919917825 N -19.3646751924 0.6823838895 7.0243979626 H -18.6957354284 -0.0574564039 6.8515970919 H -18.9654346742 1.6135560460 6.7655263202 H -19.5784446148 0.6169814166 8.0272214701 23 # ORCA AIMD Position Step 755, t=755.00 fs, E_Pot=-756.28406844 Hartree Al -0.4509828246 0.6332023287 -1.2904892595 O -0.9012493195 2.5374113703 -0.8602838400 H -0.3088025183 3.2498867267 -0.5447014255 H -1.7767950049 2.6205631752 -0.4166354702 O 1.4481811124 1.2740520543 -1.4368963206 H 1.8724117589 1.5443820817 -2.2770979497 H 2.1182709945 1.3390860031 -0.7201723487 O -2.0358748407 0.0244408164 -0.9933675960 H -2.8947975518 0.1216368684 -1.4240710916 H -20.2426490697 0.5067352434 6.5369392225 O 0.2172429853 -1.0656687259 -2.0098299449 H 1.1303264097 -1.4175200940 -2.0718499001 H -0.3994985851 -1.8207448529 -1.8780499759 O -0.4980688845 1.2477552401 -3.1806599394 H -0.6765093880 0.6273837871 -3.9261884737 H -0.7641147923 2.1527552960 -3.4635998800 O -0.0110377711 0.1658842116 0.5586252869 H 0.7805478267 -0.2980935916 0.9221388415 H -0.8022140046 -0.2497088959 0.9908443846 N -19.3913418225 0.6824261484 7.0353966441 H -18.7171203910 -0.0493940680 6.8629280366 H -18.9824797364 1.6061437826 6.7764021100 H -19.5924908722 0.6169529666 8.0470816606 23 # ORCA AIMD Position Step 756, t=756.00 fs, E_Pot=-756.28546330 Hartree Al -0.4460142663 0.6349622126 -1.2928322380 O -0.8979289953 2.5385967299 -0.8610447109 H -0.2996838060 3.2517825033 -0.5475993931 H -1.7617695361 2.6339957185 -0.4169989917 O 1.4494518224 1.2763035816 -1.4378796908 H 1.8755276084 1.5354788034 -2.2779409112 H 2.1153770056 1.3351369964 -0.7205284668 O -2.0314282659 0.0234803783 -0.9923737321 H -2.8948039906 0.1214363083 -1.4265704687 H -20.2835767133 0.4999332898 6.5322888734 O 0.2193457968 -1.0699109926 -2.0111811192 H 1.1364297962 -1.4211760806 -2.0777815067 H -0.3927976911 -1.8255434424 -1.8743358127 O -0.4946811897 1.2484629087 -3.1826061803 H -0.6655989219 0.6244597761 -3.9288207673 H -0.7563798752 2.1548473733 -3.4641875308 O -0.0094830466 0.1654501552 0.5551578013 H 0.7840282527 -0.2995538304 0.9177512442 H -0.8018989189 -0.2436358081 0.9881286402 N -19.4174849379 0.6830486121 7.0471311922 H -18.7304060953 -0.0500952873 6.8687834067 H -19.0009615470 1.5980754149 6.7885496701 H -19.6078263757 0.6206153327 8.0702119057 23 # ORCA AIMD Position Step 757, t=757.00 fs, E_Pot=-756.28569847 Hartree Al -0.4411325653 0.6368167003 -1.2952540492 O -0.8943405940 2.5396030029 -0.8618980428 H -0.2915457094 3.2540566816 -0.5499449585 H -1.7498837116 2.6485929074 -0.4157612801 O 1.4506263916 1.2784376130 -1.4386250885 H 1.8797454003 1.5274687796 -2.2808492884 H 2.1136498432 1.3324188303 -0.7212306775 O -2.0269476252 0.0225553344 -0.9913894430 H -2.8942650119 0.1207178301 -1.4287293118 H -20.3290943471 0.4926424244 6.5238322746 O 0.2215839809 -1.0741810081 -2.0124962230 H 1.1412376681 -1.4249203394 -2.0844330551 H -0.3874492249 -1.8313153907 -1.8711598521 O -0.4912489413 1.2491178539 -3.1846929056 H -0.6547477305 0.6234950298 -3.9301465834 H -0.7496814533 2.1555014493 -3.4647148115 O -0.0076841163 0.1648401079 0.5518854492 H 0.7846989964 -0.2994796562 0.9131160053 H -0.8016587294 -0.2360549001 0.9841072813 N -19.4434232751 0.6837929570 7.0594319808 H -18.7390154217 -0.0566957208 6.8702167561 H -19.0208338699 1.5912291575 6.8013418217 H -19.6244392577 0.6277507015 8.0929355612 23 # ORCA AIMD Position Step 758, t=758.00 fs, E_Pot=-756.28472982 Hartree Al -0.4363692788 0.6387430666 -1.2977505455 O -0.8903045537 2.5405134095 -0.8628640413 H -0.2848918589 3.2556602536 -0.5523817389 H -1.7433651259 2.6641844680 -0.4120374472 O 1.4516683977 1.2804528143 -1.4391931701 H 1.8850464036 1.5203171141 -2.2855349401 H 2.1138503326 1.3310212169 -0.7216260042 O -2.0225408259 0.0216872967 -0.9904861144 H -2.8911025073 0.1193035956 -1.4295412953 H -20.3704277854 0.4869057552 6.5175449758 O 0.2240313744 -1.0784809270 -2.0137827447 H 1.1437051318 -1.4284093758 -2.0916987297 H -0.3835430949 -1.8380276125 -1.8684835800 O -0.4877477304 1.2496946222 -3.1868754446 H -0.6441411508 0.6244462974 -3.9305024624 H -0.7442258375 2.1551296869 -3.4655355977 O -0.0056142711 0.1641170067 0.5487588136 H 0.7829523605 -0.2983077664 0.9086295300 H -0.8021786051 -0.2275289069 0.9792556612 N -19.4694111986 0.6840794723 7.0720156092 H -18.7482873730 -0.0643021102 6.8690972173 H -19.0419725155 1.5872763430 6.8140903979 H -19.6423214874 0.6378068361 8.1120195952 23 # ORCA AIMD Position Step 759, t=759.00 fs, E_Pot=-756.28394035 Hartree Al -0.4317425265 0.6407233654 -1.3003181008 O -0.8858409475 2.5414017587 -0.8638881826 H -0.2797743783 3.2560295460 -0.5553362894 H -1.7416858521 2.6802631747 -0.4063702658 O 1.4526087020 1.2823711862 -1.4396787554 H 1.8908696978 1.5136987684 -2.2907313997 H 2.1162249658 1.3309640548 -0.7215271892 O -2.0182335089 0.0208853139 -0.9896906594 H -2.8846258650 0.1171577033 -1.4286825821 H -20.4015307952 0.4842167783 6.5178653775 O 0.2266720149 -1.0828294027 -2.0150377170 H 1.1437518723 -1.4316515211 -2.0995374784 H -0.3807028883 -1.8450837307 -1.8663763495 O -0.4841441796 1.2501916815 -3.1890740360 H -0.6340549654 0.6266541435 -3.9308246759 H -0.7402348777 2.1543794607 -3.4669790954 O -0.0033107914 0.1633761145 0.5456964742 H 0.7801289124 -0.2970200060 0.9050983192 H -0.8041099622 -0.2186009980 0.9740652798 N -19.4955387329 0.6834831458 7.0845974828 H -18.7631011934 -0.0684360048 6.8674447731 H -19.0644754014 1.5869762934 6.8262798133 H -19.6615970436 0.6499558780 8.1256110079 23 # ORCA AIMD Position Step 760, t=760.00 fs, E_Pot=-756.28424162 Hartree Al -0.4272717240 0.6427372736 -1.3029494301 O -0.8811528667 2.5423221941 -0.8648592089 H -0.2756665793 3.2552869346 -0.5589188303 H -1.7420062166 2.6959311689 -0.4005274118 O 1.4535319483 1.2842233873 -1.4401616376 H 1.8964286907 1.5072208786 -2.2948472094 H 2.1203887449 1.3321950942 -0.7213317951 O -2.0139510666 0.0201522890 -0.9889849789 H -2.8756735906 0.1143939980 -1.4265753314 H -20.4201613470 0.4852298688 6.5269262664 O 0.2294125955 -1.0872421213 -2.0162488475 H 1.1422664105 -1.4350017247 -2.1079837092 H -0.3783091124 -1.8515687718 -1.8649734877 O -0.4804078673 1.2506313386 -3.1912019405 H -0.6247836514 0.6291437847 -3.9322945016 H -0.7378754379 2.1538443617 -3.4692657903 O -0.0008560868 0.1627144950 0.5426201410 H 0.7779061908 -0.2967926918 0.9034687012 H -0.8077538893 -0.2096483290 0.9688407555 N -19.5217218894 0.6818838341 7.0969273533 H -18.7863466711 -0.0665326823 6.8669273247 H -19.0888332745 1.5897886310 6.8377225917 H -19.6825542242 0.6631865113 8.1336886936 23 # ORCA AIMD Position Step 761, t=761.00 fs, E_Pot=-756.28533930 Hartree Al -0.4229744193 0.6447630736 -1.3056337252 O -0.8765173168 2.5433010589 -0.8656606686 H -0.2715854820 3.2541302096 -0.5629716503 H -1.7408444772 2.7101358909 -0.3966111854 O 1.4545427883 1.2860356336 -1.4406731002 H 1.9010658102 1.5006087146 -2.2966991076 H 2.1254905325 1.3346026385 -0.7218100181 O -2.0095465670 0.0194832157 -0.9883118755 H -2.8663625136 0.1112470432 -1.4242680958 H -20.4277979558 0.4897399597 6.5444838635 O 0.2321229032 -1.0917127099 -2.0173990416 H 1.1407427493 -1.4390242382 -2.1171448395 H -0.3758081327 -1.8566568101 -1.8643932075 O -0.4765263705 1.2510480638 -3.1932016649 H -0.6165250749 0.6311083498 -3.9357806560 H -0.7371810739 2.1537470882 -3.4724238714 O 0.0016597567 0.1621934273 0.5394864571 H 0.7774221198 -0.2984904706 0.9044369807 H -0.8128108187 -0.2007750665 0.9635796660 N -19.5477346489 0.6794658642 7.1088153658 H -18.8184734638 -0.0583287479 6.8686038803 H -19.1157856906 1.5941667512 6.8485097150 H -19.7055856860 0.6764261863 8.1379490594 23 # ORCA AIMD Position Step 762, t=762.00 fs, E_Pot=-756.28601711 Hartree Al -0.4188643313 0.6467787543 -1.3083581496 O -0.8721517665 2.5443424466 -0.8662185230 H -0.2664823322 3.2534122318 -0.5672437202 H -1.7357933874 2.7219871518 -0.3961293351 O 1.4557257496 1.2878194129 -1.4411890256 H 1.9045177238 1.4938434943 -2.2960373228 H 2.1305778568 1.3380396751 -0.7236938310 O -2.0048673466 0.0188716429 -0.9876073072 H -2.8590235049 0.1079691238 -1.4229145524 H -20.4296277180 0.4966982417 6.5678388663 O 0.2347012246 -1.0962079682 -2.0184764954 H 1.1405332059 -1.4442211321 -2.1271167620 H -0.3729944144 -1.8599790112 -1.8646694758 O -0.4725088817 1.2514698935 -3.1950751307 H -0.6093181709 0.6322870046 -3.9413995932 H -0.7380300492 2.1538717872 -3.4762808453 O 0.0041900604 0.1618177952 0.5363061847 H 0.7785926750 -0.3022515887 0.9081042173 H -0.8184955524 -0.1919016542 0.9580384823 N -19.5732591258 0.6766604277 7.1202048950 H -18.8573724214 -0.0459352266 6.8727678323 H -19.1459726170 1.5982926674 6.8588424948 H -19.7310842763 0.6886633002 8.1412480732 23 # ORCA AIMD Position Step 763, t=763.00 fs, E_Pot=-756.28539080 Hartree Al -0.4149496514 0.6487624258 -1.3111111199 O -0.8681307727 2.5454407335 -0.8665221851 H -0.2596130801 3.2537198368 -0.5715770453 H -1.7263987923 2.7310328075 -0.3994747620 O 1.4571186842 1.2895727555 -1.4416469779 H 1.9069928319 1.4871421158 -2.2936639426 H 2.1349673617 1.3423524797 -0.7272920699 O -1.9998276309 0.0183164032 -0.9868373421 H -2.8549806214 0.1047014313 -1.4231623718 H -20.4340281564 0.5043701009 6.5921100406 O 0.2371243676 -1.1006779173 -2.0194823660 H 1.1421993902 -1.4508009417 -2.1379290744 H -0.3701036292 -1.8617668113 -1.8657110380 O -0.4683813453 1.2519063697 -3.1968886396 H -0.6030220146 0.6330646820 -3.9484086048 H -0.7401778924 2.1536647125 -3.4805107785 O 0.0067524985 0.1615407187 0.5331350541 H 0.7801072926 -0.3074531732 0.9139369307 H -0.8238249918 -0.1828643330 0.9518627436 N -19.5979623875 0.6740525313 7.1312534353 H -18.8986744133 -0.0335242739 6.8788950856 H -19.1796141462 1.6007861027 6.8688662567 H -19.7592899524 0.6990571170 8.1465875281 23 # ORCA AIMD Position Step 764, t=764.00 fs, E_Pot=-756.28445282 Hartree Al -0.4112304461 0.6506945604 -1.3138844830 O -0.8643520395 2.5465939907 -0.8666238105 H -0.2508577910 3.2550315396 -0.5760406394 H -1.7143418100 2.7373858024 -0.4058107556 O 1.4587063629 1.2912848177 -1.4419781003 H 1.9090433542 1.4808638490 -2.2911295829 H 2.1384812110 1.3474064349 -0.7322852068 O -1.9944569790 0.0178250542 -0.9860223808 H -2.8537538136 0.1014073672 -1.4247576140 H -20.4501098137 0.5108705307 6.6118034576 O 0.2394632921 -1.1050715973 -2.0204341163 H 1.1451996884 -1.4585659783 -2.1494810479 H -0.3677297692 -1.8627515212 -1.8673250750 O -0.4641748806 1.2523478704 -3.1987476377 H -0.5973859033 0.6341968561 -3.9555385355 H -0.7433400080 2.1525258859 -3.4847309505 O 0.0094135036 0.1612942481 0.5300453263 H 0.7800918508 -0.3130617153 0.9210274417 H -0.8280129995 -0.1735608047 0.9447771488 N -19.6216381392 0.6722322317 7.1423033188 H -18.9368110598 -0.0263326864 6.8858603758 H -19.2163036721 1.6012182252 6.8785525189 H -19.7901380816 0.7069577028 8.1559485971 23 # ORCA AIMD Position Step 765, t=765.00 fs, E_Pot=-756.28494628 Hartree Al -0.4077001054 0.6525589496 -1.3166723280 O -0.8605703189 2.5478047665 -0.8666215663 H -0.2407664570 3.2567122532 -0.5809098602 H -1.7029007061 2.7416738264 -0.4133575767 O 1.4604379696 1.2929430182 -1.4421432251 H 1.9112617690 1.4753596757 -2.2900837422 H 2.1414459288 1.3530974030 -0.7377899542 O -1.9888846889 0.0174108912 -0.9852280998 H -2.8533680312 0.0979193002 -1.4266974101 H -20.4828539446 0.5150663320 6.6239086101 O 0.2418464215 -1.1093483505 -2.0213599863 H 1.1481812211 -1.4670123702 -2.1615374839 H -0.3665675960 -1.8638303771 -1.8692872583 O -0.4599169514 1.2527749378 -3.2007551283 H -0.5921546149 0.6363538317 -3.9615448620 H -0.7472800869 2.1501075876 -3.4885941806 O 0.0122476633 0.1610263005 0.5270953993 H 0.7770125521 -0.3181412680 0.9284958298 H -0.8307532905 -0.1640428295 0.9367204239 N -19.6443876182 0.6715702296 7.1536572603 H -18.9672232821 -0.0285525956 6.8926048015 H -19.2549728536 1.6002532097 6.8876675086 H -19.8231494024 0.7118731198 8.1695525318 23 # ORCA AIMD Position Step 766, t=766.00 fs, E_Pot=-756.28637003 Hartree Al -0.4043495334 0.6543401183 -1.3194670704 O -0.8565003738 2.5490722564 -0.8666261378 H -0.2302925571 3.2578673991 -0.5864962320 H -1.6956755009 2.7447886177 -0.4200848278 O 1.4622594344 1.2945412522 -1.4421604664 H 1.9139406036 1.4708202089 -2.2915468013 H 2.1444914293 1.3593476544 -0.7426405772 O -1.9832745295 0.0170873123 -0.9845320080 H -2.8514665972 0.0940501588 -1.4277861670 H -20.5294243798 0.5171249202 6.6301250888 O 0.2443928133 -1.1134851294 -2.0222864194 H 1.1496519138 -1.4755693452 -2.1738018706 H -0.3670743969 -1.8656233945 -1.8714327203 O -0.4556273292 1.2531709310 -3.2029738790 H -0.5871526572 0.6397407020 -3.9656908714 H -0.7518715382 2.1464801328 -3.4918485092 O 0.0152989142 0.1607242210 0.5243095232 H 0.7703115970 -0.3222359782 0.9358171243 H -0.8322870393 -0.1545111018 0.9278704377 N -19.6666544170 0.6720140592 7.1653308492 H -18.9889066317 -0.0408050786 6.8990350662 H -19.2940542816 1.5994108161 6.8958248985 H -19.8574326699 0.7134672945 8.1859030998 23 # ORCA AIMD Position Step 767, t=767.00 fs, E_Pot=-756.28689916 Hartree Al -0.4011679184 0.6560229169 -1.3222593717 O -0.8519601154 2.5503902703 -0.8667113133 H -0.2203735277 3.2578341469 -0.5929396139 H -1.6946967541 2.7474389389 -0.4247176875 O 1.4641508923 1.2960862309 -1.4421071300 H 1.9168637243 1.4672096203 -2.2954223444 H 2.1481754523 1.3660795366 -0.7458493753 O -1.9777444624 0.0168628916 -0.9839875906 H -2.8465022856 0.0896935602 -1.4272255920 H -20.5813139352 0.5180360726 6.6353515935 O 0.2471522596 -1.1174831578 -2.0232280972 H 1.1486787929 -1.4838526771 -2.1860125533 H -0.3692002177 -1.8681317989 -1.8737249830 O -0.4513137162 1.2535328860 -3.2054096904 H -0.5823288514 0.6439174670 -3.9680099227 H -0.7571019602 2.1421395714 -3.4943588356 O 0.0185582881 0.1604222616 0.5216710469 H 0.7606605473 -0.3255495545 0.9429886143 H -0.8332822139 -0.1452602986 0.9185687605 N -19.6890037366 0.6731189467 7.1770788243 H -19.0049354234 -0.0594988463 6.9062977383 H -19.3318813764 1.6004094255 6.9026578612 H -19.8918531927 0.7116238471 8.2025619847 23 # ORCA AIMD Position Step 768, t=768.00 fs, E_Pot=-756.28616374 Hartree Al -0.3981357268 0.6575982331 -1.3250415872 O -0.8469655496 2.5517485020 -0.8668790193 H -0.2116019264 3.2564950062 -0.6001082596 H -1.6991655145 2.7498219734 -0.4274103995 O 1.4661459858 1.2975976741 -1.4420879212 H 1.9193887953 1.4642997365 -2.3005842195 H 2.1526210208 1.3731982535 -0.7470299819 O -1.9723189074 0.0167370056 -0.9836008899 H -2.8384313484 0.0848618401 -1.4249692943 H -20.6294641824 0.5187849064 6.6445009671 O 0.2500846766 -1.1213635621 -2.0241828959 H 1.1452714893 -1.4918253020 -2.1980608339 H -0.3724059285 -1.8707567606 -1.8762526276 O -0.4469702762 1.2538761803 -3.2080199516 H -0.5777348401 0.6479174804 -3.9692367880 H -0.7630462232 2.1378109072 -3.4960781418 O 0.0219670765 0.1601869795 0.5191309501 H 0.7496801046 -0.3288452559 0.9504834950 H -0.8345663708 -0.1365561082 0.9091763346 N -19.7118848116 0.6743071902 7.1886031471 H -19.0204157667 -0.0788240089 6.9160956295 H -19.3671742339 1.6043185388 6.9080546575 H -19.9252858921 0.7065064662 8.2171160773 23 # ORCA AIMD Position Step 769, t=769.00 fs, E_Pot=-756.28529378 Hartree Al -0.3952279144 0.6590605322 -1.3278075225 O -0.8417183720 2.5531248986 -0.8670737964 H -0.2040331594 3.2544099533 -0.6075844092 H -1.7058228195 2.7516458788 -0.4295285462 O 1.4683210703 1.2991017781 -1.4421890803 H 1.9207710831 1.4618106877 -2.3054766258 H 2.1573834775 1.3805686597 -0.7465268775 O -1.9669236427 0.0167027501 -0.9833313371 H -2.8287223949 0.0796637383 -1.4217201648 H -20.6675676851 0.5199027169 6.6605902260 O 0.2530768643 -1.1251493821 -2.0251345240 H 1.1403727431 -1.4998048570 -2.2100270931 H -0.3759024628 -1.8725941496 -1.8791644535 O -0.4425850557 1.2542317268 -3.2107404098 H -0.5734726461 0.6505931301 -3.9704365414 H -0.7697822137 2.1341473340 -3.4969910123 O 0.0254371331 0.1600889120 0.5166348070 H 0.7392810143 -0.3330846596 0.9589641762 H -0.8367673027 -0.1285322451 0.8999081958 N -19.7355467909 0.6751415280 7.1996853490 H -19.0399356648 -0.0934028518 6.9297656110 H -19.3993464811 1.6108518911 6.9123738378 H -19.9568096111 0.6985665407 8.2279928022 23 # ORCA AIMD Position Step 770, t=770.00 fs, E_Pot=-756.28542221 Hartree Al -0.3924157438 0.6604060936 -1.3305514987 O -0.8364957027 2.5544752411 -0.8672308523 H -0.1972840746 3.2526241986 -0.6147758200 H -1.7106570252 2.7524765399 -0.4327625972 O 1.4707602167 1.3006212287 -1.4424456099 H 1.9205254032 1.4595526105 -2.3088351595 H 2.1616191834 1.3880163000 -0.7452096269 O -1.9614299546 0.0167501148 -0.9831105954 H -2.8197415539 0.0742464470 -1.4186209040 H -20.6929780582 0.5213856827 6.6843245876 O 0.2559896663 -1.1288455593 -2.0260601893 H 1.1354230985 -1.5083015527 -2.2221255114 H -0.3789921730 -1.8728557534 -1.8825825528 O -0.4381524069 1.2546337179 -3.2135198229 H -0.5696216582 0.6510707323 -3.9724764681 H -0.7773082770 2.1314722974 -3.4970656988 O 0.0288862504 0.1601683019 0.5141584746 H 0.7308353037 -0.3389153751 0.9688338688 H -0.8400672867 -0.1211526020 0.8907541212 N -19.7600470669 0.6754509665 7.2102098234 H -19.0661509078 -0.0998825596 6.9477610365 H -19.4284805606 1.6183336471 6.9164607804 H -19.9858113893 0.6885048235 8.2349170246 23 # ORCA AIMD Position Step 771, t=771.00 fs, E_Pot=-756.28653906 Hartree Al -0.3896583661 0.6616371958 -1.3332666741 O -0.8315234434 2.5557358597 -0.8673172848 H -0.1908807348 3.2522196745 -0.6211093911 H -1.7106422644 2.7521021409 -0.4382738657 O 1.4735149576 1.3021662140 -1.4428353743 H 1.9186526633 1.4575102361 -2.3101817368 H 2.1644433244 1.3953518830 -0.7440698833 O -1.9557358316 0.0168636956 -0.9828710889 H -2.8137441350 0.0687357076 -1.4167579787 H -20.7067719414 0.5227241693 6.7141812710 O 0.2587156064 -1.1324302465 -2.0269426069 H 1.1316915881 -1.5177421919 -2.2345614337 H -0.3813568522 -1.8712380325 -1.8865345237 O -0.4336842102 1.2551024776 -3.2163473616 H -0.5661753356 0.6491368921 -3.9755654271 H -0.7854851975 2.1296579033 -3.4962394502 O 0.0322669670 0.1604080474 0.5117329601 H 0.7245423109 -0.3462202306 0.9798102421 H -0.8440814286 -0.1142277095 0.8815070053 N -19.7852701008 0.6753271631 7.2201664565 H -19.0993610337 -0.0974906671 6.9695269220 H -19.4550623083 1.6243387685 6.9214378753 H -20.0120095977 0.6772100343 8.2389738463 23 # ORCA AIMD Position Step 772, t=772.00 fs, E_Pot=-756.28724399 Hartree Al -0.3869343934 0.6627467568 -1.3359468548 O -0.8268752086 2.5568458708 -0.8673551276 H -0.1845877543 3.2538962924 -0.6261896173 H -1.7049902502 2.7507325547 -0.4461362547 O 1.4765708861 1.3037310365 -1.4432958727 H 1.9157262796 1.4558646942 -2.3100600392 H 2.1654295444 1.4024330442 -0.7437034787 O -1.9498353441 0.0170451310 -0.9826051063 H -2.8111868284 0.0631341554 -1.4163088512 H -20.7137432267 0.5229377295 6.7465764820 O 0.2612342216 -1.1358623890 -2.0277838900 H 1.1296655579 -1.5282212927 -2.2473809865 H -0.3832538140 -1.8680856270 -1.8908999100 O -0.4292078573 1.2556357948 -3.2192585751 H -0.5630211824 0.6453574375 -3.9791182441 H -0.7940384905 2.1281747526 -3.4944612015 O 0.0355867861 0.1607460524 0.5094413261 H 0.7195711078 -0.3541791598 0.9909651955 H -0.8482307282 -0.1075501965 0.8718594367 N -19.8109593425 0.6750598089 7.2296829939 H -19.1374740560 -0.0881662322 6.9935566191 H -19.4796276665 1.6267724025 6.9283230478 H -20.0354373921 0.6656732710 8.2423311404 23 # ORCA AIMD Position Step 773, t=773.00 fs, E_Pot=-756.28640446 Hartree Al -0.3842073690 0.6637345700 -1.3385889944 O -0.8224476093 2.5577631086 -0.8674119047 H -0.1786939076 3.2576284364 -0.6299358644 H -1.6951972442 2.7490065809 -0.4553874958 O 1.4798528454 1.3052968195 -1.4437558164 H 1.9126815988 1.4549156646 -2.3097048987 H 2.1647356209 1.4092020711 -0.7441537618 O -1.9438379444 0.0172917025 -0.9823489998 H -2.8109385063 0.0573756826 -1.4166751854 H -20.7218743841 0.5206812552 6.7763758440 O 0.2636135062 -1.1391013644 -2.0286064899 H 1.1288178611 -1.5393918318 -2.2603956686 H -0.3853311176 -1.8642191143 -1.8954816737 O -0.4247558031 1.2562093902 -3.2223136606 H -0.5599892493 0.6407935962 -3.9820815447 H -0.8026576066 2.1263433810 -3.4917397718 O 0.0388791165 0.1610969303 0.5073836861 H 0.7145431890 -0.3615799522 1.0010010115 H -0.8518127671 -0.1009232173 0.8615415929 N -19.8367790842 0.6750606437 7.2390507073 H -19.1763555038 -0.0762388705 7.0176358076 H -19.5025658501 1.6245960100 6.9377436168 H -20.0563708851 0.6548876469 8.2475963247 23 # ORCA AIMD Position Step 774, t=774.00 fs, E_Pot=-756.28510886 Hartree Al -0.3814389697 0.6646019678 -1.3411942132 O -0.8179902731 2.5584702437 -0.8675862466 H -0.1739318212 3.2627394736 -0.6325393746 H -1.6845800466 2.7478513807 -0.4643069926 O 1.4832474939 1.3068384659 -1.4441711147 H 1.9105100441 1.4549762056 -2.3104693490 H 2.1630969911 1.4157027637 -0.7449109850 O -1.9379165733 0.0176021841 -0.9821723469 H -2.8107384815 0.0513676941 -1.4167129734 H -20.7398601752 0.5146372212 6.7984188611 O 0.2659751908 -1.1421226670 -2.0294475179 H 1.1279295709 -1.5506006403 -2.2732291721 H -0.3883572587 -1.8605834534 -1.9000686644 O -0.4203500776 1.2567886661 -3.2255633795 H -0.5569352167 0.6365305051 -3.9834776058 H -0.8111104150 2.1236361157 -3.4882040520 O 0.0421798412 0.1613947873 0.5056378308 H 0.7083556621 -0.3674135098 1.0088130569 H -0.8543915558 -0.0942607844 0.8504306498 N -19.8624557992 0.6757335280 7.2486679651 H -19.2108550775 -0.0673142057 7.0393274322 H -19.5240143745 1.6182129533 6.9497655770 H -20.0751991201 0.6457591685 8.2568852200 23 # ORCA AIMD Position Step 775, t=775.00 fs, E_Pot=-756.28538522 Hartree Al -0.3785877185 0.6653518167 -1.3437653083 O -0.8132192449 2.5589677203 -0.8679754816 H -0.1711119483 3.2682972365 -0.6343099890 H -1.6769027757 2.7481812821 -0.4710800699 O 1.4866405698 1.3083331663 -1.4445534906 H 1.9099041869 1.4562534853 -2.3131181846 H 2.1615712551 1.4220482438 -0.7451583260 O -1.9322326073 0.0179716144 -0.9821379093 H -2.8084979197 0.0450608385 -1.4153779027 H -20.7722106509 0.5043281057 6.8101096526 O 0.2684262729 -1.1449256845 -2.0303429173 H 1.1257359935 -1.5611571180 -2.2854570806 H -0.3928166846 -1.8578027225 -1.9045205732 O -0.4159972206 1.2573422209 -3.2290162434 H -0.5538135911 0.6332649999 -3.9828609904 H -0.8193067311 2.1198589776 -3.4841178188 O 0.0454986636 0.1616201580 0.5042296822 H 0.7007059873 -0.3712799996 1.0138876690 H -0.8559148445 -0.0876124724 0.8386122865 N -19.8879668620 0.6772456816 7.2588532754 H -19.2369613881 -0.0658531425 7.0567533558 H -19.5438196337 1.6094809971 6.9638513331 H -20.0922858157 0.6390420172 8.2709583080 23 # ORCA AIMD Position Step 776, t=776.00 fs, E_Pot=-756.28676372 Hartree Al -0.3756157449 0.6659866615 -1.3463021880 O -0.8079722554 2.5592701487 -0.8686288327 H -0.1707088448 3.2735674419 -0.6355156269 H -1.6744353175 2.7504765287 -0.4746871195 O 1.4899537647 1.3097668168 -1.4449714782 H 1.9110389319 1.4587722669 -2.3173706706 H 2.1611084607 1.4283547291 -0.7442003493 O -1.9268776667 0.0183924988 -0.9822740847 H -2.8032664912 0.0384677415 -1.4121900445 H -20.8158725579 0.4907981589 6.8130111418 O 0.2710008059 -1.1475313692 -2.0313110693 H 1.1215255088 -1.5706017948 -2.2967781350 H -0.3986282158 -1.8558776840 -1.9088132398 O -0.4116895799 1.2578527158 -3.2326224431 H -0.5507174143 0.6310783204 -3.9805449479 H -0.8273251729 2.1152034991 -3.4798567162 O 0.0488064384 0.1618093137 0.5031253592 H 0.6922541585 -0.3735585404 1.0164803643 H -0.8567299055 -0.0811582626 0.8263726213 N -19.9135730610 0.6793264648 7.2696744618 H -19.2541243148 -0.0725296450 7.0693152643 H -19.5616233340 1.6012395741 6.9789857221 H -20.1079012317 0.6352876009 8.2888942509 23 # ORCA AIMD Position Step 777, t=777.00 fs, E_Pot=-756.28715909 Hartree Al -0.3724900223 0.6665090655 -1.3488019633 O -0.8023120332 2.5594056412 -0.8695168175 H -0.1725866028 3.2783288638 -0.6362792147 H -1.6765490794 2.7544805171 -0.4755012518 O 1.4931700223 1.3111389688 -1.4455185466 H 1.9136111431 1.4623868149 -2.3219907849 H 2.1621324403 1.4346641299 -0.7418798641 O -1.9218420138 0.0188566227 -0.9825629981 H -2.7956675357 0.0316442332 -1.4074321066 H -20.8625200561 0.4763299404 6.8115688529 O 0.2736396417 -1.1499720276 -2.0323464924 H 1.1154683073 -1.5788774231 -2.3071375815 H -0.4051361367 -1.8542017417 -1.9130255954 O -0.4074082525 1.2583223739 -3.2362841714 H -0.5478604249 0.6294643655 -3.9775205545 H -0.8353611542 2.1101301396 -3.4758457812 O 0.0520406108 0.1620432338 0.5022420490 H 0.6843952506 -0.3752820861 1.0175049226 H -0.8574212866 -0.0751594223 0.8141193422 N -19.9396109212 0.6813330128 7.2809837588 H -19.2656535473 -0.0837738035 7.0777794035 H -19.5771591114 1.5962770688 6.9940150990 H -20.1222785877 0.6347906614 8.3085237356 23 # ORCA AIMD Position Step 778, t=778.00 fs, E_Pot=-756.28615078 Hartree Al -0.3691789459 0.6669224314 -1.3512622814 O -0.7964899765 2.5594091984 -0.8705479651 H -0.1760199614 3.2828943553 -0.6365759706 H -1.6801571441 2.7592973652 -0.4750443707 O 1.4963326175 1.3124622274 -1.4462667810 H 1.9171013107 1.4668735797 -2.3253802486 H 2.1643644925 1.4409038534 -0.7387338741 O -1.9170236671 0.0193576827 -0.9829490729 H -2.7876323175 0.0246474865 -1.4020093868 H -20.9036436379 0.4634551544 6.8105232871 O 0.2762171157 -1.1522747188 -2.0334248602 H 1.1085353411 -1.5863273890 -2.3167520062 H -0.4114113132 -1.8518955969 -1.9172792111 O -0.4031279278 1.2587699966 -3.2398893994 H -0.5455068379 0.6276113448 -3.9750801650 H -0.8436307555 2.1051393763 -3.4724761611 O 0.0551300207 0.1624170978 0.5014796069 H 0.6786729844 -0.3777100907 1.0181175258 H -0.8585542276 -0.0698886419 0.8022672461 N -19.9662734925 0.6825883562 7.2925675838 H -19.2766996629 -0.0940626104 7.0836642978 H -19.5907192661 1.5959371665 7.0081389285 H -20.1357213337 0.6375601075 8.3273208214 23 # ORCA AIMD Position Step 779, t=779.00 fs, E_Pot=-756.28514936 Hartree Al -0.3656513327 0.6672308305 -1.3536827372 O -0.7908139511 2.5593132674 -0.8716163455 H -0.1799618205 3.2878669612 -0.6363142505 H -1.6815222865 2.7637963109 -0.4751480020 O 1.4995159944 1.3137546909 -1.4472360535 H 1.9210811193 1.4720446842 -2.3263002951 H 2.1670065421 1.4469076514 -0.7357642288 O -1.9122844523 0.0198921853 -0.9833646317 H -2.7815358996 0.0175005808 -1.3970247121 H -20.9336591814 0.4541584017 6.8133089550 O 0.2785941614 -1.1544455792 -2.0345143331 H 1.1020853290 -1.5935214949 -2.3260149181 H -0.4166697377 -1.8482429651 -1.9216648080 O -0.3988290521 1.2592186635 -3.2433512101 H -0.5438696886 0.6248530148 -3.9742672979 H -0.8522559507 2.1005139429 -3.4700283077 O 0.0580247092 0.1630000724 0.5007625195 H 0.6760509880 -0.3817353421 1.0191356224 H -0.8604016218 -0.0655651193 0.7911340221 N -19.9935410409 0.6826852634 7.3042316423 H -19.2918602880 -0.0986328075 7.0885180948 H -19.6034199428 1.5994048539 7.0211819578 H -20.1486908077 0.6433193692 8.3433182062 23 # ORCA AIMD Position Step 780, t=780.00 fs, E_Pot=-756.28537316 Hartree Al -0.3618800370 0.6674376709 -1.3560634100 O -0.7855163159 2.5591477612 -0.8726428376 H -0.1834250911 3.2937270616 -0.6354643388 H -1.6780402093 2.7670237404 -0.4771485606 O 1.5027844711 1.3150296896 -1.4483900353 H 1.9254247161 1.4778285431 -2.3243776307 H 2.1691430290 1.4524746122 -0.7339860211 O -1.9075331756 0.0204583336 -0.9837653565 H -2.7789666035 0.0102014799 -1.3932011002 H -20.9507408250 0.4495344092 6.8215532249 O 0.2806760551 -1.1564654051 -2.0355909148 H 1.0972588196 -1.6009476415 -2.3352859705 H -0.4206022435 -1.8430290313 -1.9261861322 O -0.3945120752 1.2596789746 -3.2466359795 H -0.5430203712 0.6210696941 -3.9754168456 H -0.8611744740 2.0961900294 -3.4686426506 O 0.0607167427 0.1638047995 0.5000722544 H 0.6764187869 -0.3874191648 1.0205861379 H -0.8628061203 -0.0623311733 0.7809050064 N -20.0211953022 0.6815847514 7.3158224328 H -19.3138664164 -0.0949150750 7.0934946554 H -19.6170755007 1.6040797875 7.0335065277 H -20.1618223874 0.6515440373 8.3556478437 23 # ORCA AIMD Position Step 781, t=781.00 fs, E_Pot=-756.28646094 Hartree Al -0.3578453018 0.6675459218 -1.3584031726 O -0.7806730826 2.5589475533 -0.8735947016 H -0.1858207278 3.3004417600 -0.6341770178 H -1.6692582750 2.7684650170 -0.4814391095 O 1.5061595248 1.3162875918 -1.4496561900 H 1.9303551821 1.4842927260 -2.3202346710 H 2.1701588025 1.4574464461 -0.7339648095 O -1.9027892967 0.0210527412 -0.9841555908 H -2.7797914834 0.0027683467 -1.3904687696 H -20.9568480372 0.4496750084 6.8349666512 O 0.2824537531 -1.1582988993 -2.0366514977 H 1.0944398578 -1.6087172790 -2.3446748431 H -0.4235093813 -1.8366648209 -1.9307451378 O -0.3902034036 1.2601390957 -3.2497684769 H -0.5428503788 0.6168081402 -3.9780270110 H -0.8701300896 2.0918007750 -3.4683279960 O 0.0632383907 0.1647855398 0.4994482662 H 0.6786402744 -0.3939630965 1.0216900758 H -0.8652277539 -0.0602570454 0.7716526230 N -20.0488628921 0.6795582282 7.3272532309 H -19.3431328457 -0.0829444393 7.0991735783 H -19.6336787212 1.6068459172 7.0456387035 H -20.1758756475 0.6615225113 8.3646715484 23 # ORCA AIMD Position Step 782, t=782.00 fs, E_Pot=-756.28686785 Hartree Al -0.3535359213 0.6675574998 -1.3607003203 O -0.7761854689 2.5587532511 -0.8744893991 H -0.1870468868 3.3073673409 -0.6328050084 H -1.6570459524 2.7681336381 -0.4873903572 O 1.5096120382 1.3175153019 -1.4509596066 H 1.9363265993 1.4916041138 -2.3152280831 H 2.1700000888 1.4617671740 -0.7355386388 O -1.8981753101 0.0216682384 -0.9845847208 H -2.7822213720 -0.0047138338 -1.3880294601 H -20.9576235506 0.4536367047 6.8513022373 O 0.2840051461 -1.1599109424 -2.0377177314 H 1.0931088691 -1.6164704633 -2.3539534476 H -0.4261592444 -1.8300320621 -1.9351758304 O -0.3859473428 1.2605687330 -3.2528123795 H -0.5431058586 0.6130317224 -3.9810463277 H -0.8787451705 2.0868642431 -3.4689999710 O 0.0656392917 0.1658674780 0.4989562525 H 0.6811369885 -0.4001525429 1.0213080665 H -0.8669441948 -0.0593603601 0.7633823091 N -20.0760868718 0.6770828950 7.3385569350 H -19.3776965258 -0.0653260661 7.1054871081 H -19.6547832023 1.6054452130 7.0578806785 H -20.1916564650 0.6724329749 8.3718078597 23 # ORCA AIMD Position Step 783, t=783.00 fs, E_Pot=-756.28582456 Hartree Al -0.3489433134 0.6674742769 -1.3629551649 O -0.7718207753 2.5585997230 -0.8753856251 H -0.1873519615 3.3134918426 -0.6318099243 H -1.6449972550 2.7664972675 -0.4936074913 O 1.5130817260 1.3186919203 -1.4522598543 H 1.9437797628 1.4999492699 -2.3108583685 H 2.1691692909 1.4655043510 -0.7378388298 O -1.8938468967 0.0222951469 -0.9851170976 H -2.7838551970 -0.0121120462 -1.3848437606 H -20.9615579557 0.4596320828 6.8667039530 O 0.2854546489 -1.1612811727 -2.0388254644 H 1.0921464507 -1.6235475363 -2.3626726164 H -0.4294351233 -1.8241041162 -1.9393206689 O -0.3817866589 1.2609338575 -3.2558387147 H -0.5434834453 0.6106532560 -3.9833865329 H -0.8866788725 2.0810116849 -3.4705226203 O 0.0679605858 0.1669874632 0.4986481271 H 0.6826051479 -0.4049709643 1.0185132828 H -0.8673247406 -0.0596340580 0.7560792623 N -20.1024369997 0.6747315787 7.3499255904 H -19.4135208599 -0.0467979853 7.1117396743 H -19.6810947532 1.5992741705 7.0701228042 H -20.2098975006 0.6834454960 8.3790116504 23 # ORCA AIMD Position Step 784, t=784.00 fs, E_Pot=-756.28478045 Hartree Al -0.3440629042 0.6672969370 -1.3651692555 O -0.7673179722 2.5585062945 -0.8763566086 H -0.1870407681 3.3178656497 -0.6316027583 H -1.6370095038 2.7641886599 -0.4985315275 O 1.5165126565 1.3198005200 -1.4535745421 H 1.9528510124 1.5094061448 -2.3080874716 H 2.1684779964 1.4688005844 -0.7396074128 O -1.8899110507 0.0229263818 -0.9858010184 H -2.7828638024 -0.0192809239 -1.3801656483 H -20.9771941302 0.4657123591 6.8771584307 O 0.2869073702 -1.1624110376 -2.0400083598 H 1.0904277236 -1.6293022302 -2.3703714970 H -0.4338793267 -1.8195133194 -1.9430909416 O -0.3777490362 1.2612110062 -3.2588945267 H -0.5437253258 0.6101056330 -3.9844058254 H -0.8937282265 2.0741859071 -3.4727571807 O 0.0702171094 0.1681244458 0.4985329720 H 0.6825454855 -0.4080563907 1.0130114610 H -0.8660557498 -0.0610785779 0.7497570961 N -20.1276682652 0.6730140671 7.3616443111 H -19.4455669071 -0.0330540201 7.1168636260 H -19.7122858197 1.5896715882 7.0818015933 H -20.2311562606 0.6937779068 8.3881112858 23 # ORCA AIMD Position Step 785, t=785.00 fs, E_Pot=-756.28539944 Hartree Al -0.3388974620 0.6670253237 -1.3673430142 O -0.7625303677 2.5584770656 -0.8774472537 H -0.1862226951 3.3200043409 -0.6323960906 H -1.6353479563 2.7615875340 -0.5012556673 O 1.5198878276 1.3208383754 -1.4549722658 H 1.9631907126 1.5198465985 -2.3069271970 H 2.1686287058 1.4717816999 -0.7397065077 O -1.8863777012 0.0235609981 -0.9866469830 H -2.7788325649 -0.0261210624 -1.3738965235 H -21.0084406773 0.4708479732 6.8810653114 O 0.2883942090 -1.1633214573 -2.0412806119 H 1.0873461031 -1.6333871157 -2.3767856843 H -0.4393710406 -1.8162685185 -1.9465004931 O -0.3738444845 1.2613962971 -3.2619834802 H -0.5436798769 0.6111357706 -3.9841434134 H -0.8998688889 2.0666977708 -3.4755780489 O 0.0723908863 0.1693087230 0.4985690661 H 0.6814173880 -0.4098535304 1.0052573950 H -0.8632313265 -0.0637132980 0.7444857075 N -20.1518764331 0.6721521864 7.3738857900 H -19.4699753278 -0.0284889439 7.1200685243 H -19.7470301014 1.5796864296 7.0919855238 H -20.2557027478 0.7027209885 8.4001725477 23 # ORCA AIMD Position Step 786, t=786.00 fs, E_Pot=-756.28673539 Hartree Al -0.3334617207 0.6666612875 -1.3694726085 O -0.7575206804 2.5585062941 -0.8786427938 H -0.1847303846 3.3200598845 -0.6341384577 H -1.6393071159 2.7585427140 -0.5020742364 O 1.5232478272 1.3218211374 -1.4565353089 H 1.9739994922 1.5309245698 -2.3064914759 H 2.1697916259 1.4744580543 -0.7376372580 O -1.8831536004 0.0242059005 -0.9876240234 H -2.7729433149 -0.0326216737 -1.3666361237 H -21.0519165627 0.4754241727 6.8807389612 O 0.2898558144 -1.1640402621 -2.0426286514 H 1.0830785887 -1.6359035235 -2.3819670384 H -0.4451541355 -1.8137997316 -1.9496470827 O -0.3700696357 1.2615068221 -3.2650654938 H -0.5433168202 0.6128465776 -3.9832876847 H -0.9052358495 2.0591638325 -3.4788656520 O 0.0744394641 0.1706099533 0.4986772269 H 0.6804376247 -0.4114548191 0.9962808614 H -0.8593237806 -0.0675702238 0.7403810770 N -20.1754655746 0.6719366464 7.3865391181 H -19.4863882989 -0.0338461994 7.1216362660 H -19.7833561895 1.5731960773 7.0996241404 H -20.2834376505 0.7096653368 8.4151047212 23 # ORCA AIMD Position Step 787, t=787.00 fs, E_Pot=-756.28700574 Hartree Al -0.3277822055 0.6662067160 -1.3715519227 O -0.7525287521 2.5585753058 -0.8798809180 H -0.1821597333 3.3187795954 -0.6365319335 H -1.6456181753 2.7544932020 -0.5022804711 O 1.5266849810 1.3227799736 -1.4583142878 H 1.9843157310 1.5421879815 -2.3055340188 H 2.1714673101 1.4766903166 -0.7337374385 O -1.8800721884 0.0248766479 -0.9886763043 H -2.7674284797 -0.0388645698 -1.3594172057 H -21.0995254180 0.4805541919 6.8809650015 O 0.2911705474 -1.1645859825 -2.0440167507 H 1.0785120921 -1.6373694948 -2.3862749881 H -0.4501808341 -1.8112709827 -1.9526591344 O -0.3664141526 1.2615735791 -3.2680798775 H -0.5426764902 0.6140252690 -3.9828499003 H -0.9100200408 2.0522901478 -3.4824896699 O 0.0763213644 0.1721070061 0.4987714814 H 0.6810444918 -0.4141312832 0.9872419109 H -0.8550113856 -0.0726658429 0.7375455457 N -20.1989052393 0.6718610950 7.3992724798 H -19.4982893183 -0.0458558333 7.1231177799 H -19.8194022328 1.5733077041 7.1040128111 H -20.3139181920 0.7141596564 8.4317130196 23 # ORCA AIMD Position Step 788, t=788.00 fs, E_Pot=-756.28631950 Hartree Al -0.3218857317 0.6656645055 -1.3735765100 O -0.7478385553 2.5586487083 -0.8810934600 H -0.1780900234 3.3171664359 -0.6391576332 H -1.6502561112 2.7488723405 -0.5033996371 O 1.5303122405 1.3237497638 -1.4603028518 H 1.9933740647 1.5532542511 -2.3030899598 H 2.1726917922 1.4782361230 -0.7289716252 O -1.8769649377 0.0255914940 -0.9897511905 H -2.7644948683 -0.0449746486 -1.3532331878 H -21.1431870933 0.4870851735 6.8863108736 O 0.2922122808 -1.1649568172 -2.0454028917 H 1.0748265956 -1.6384901364 -2.3902207611 H -0.4535993491 -1.8080053425 -1.9556398406 O -0.3628702215 1.2616261904 -3.2709813731 H -0.5417763600 0.6136453374 -3.9836576785 H -0.9143448928 2.0466080119 -3.4862902639 O 0.0780270351 0.1738464575 0.4987985543 H 0.6841744447 -0.4186794405 0.9788438232 H -0.8509113438 -0.0789668275 0.7360110435 N -20.2225125186 0.6714632987 7.4117227126 H -19.5108982173 -0.0593201644 7.1266280240 H -19.8542345054 1.5806345704 7.1053313707 H -20.3464645659 0.7159694845 8.4481515690 23 # ORCA AIMD Position Step 789, t=789.00 fs, E_Pot=-756.28595011 Hartree Al -0.3157997361 0.6650391292 -1.3755437540 O -0.7436464381 2.5586822325 -0.8822418941 H -0.1723767469 3.3160010318 -0.6416462501 H -1.6502485421 2.7414634162 -0.5064508359 O 1.5342190314 1.3247543498 -1.4624409161 H 2.0008472998 1.5639321285 -2.2989200340 H 2.1724836156 1.4788533453 -0.7244379645 O -1.8737424892 0.0263631635 -0.9908297349 H -2.7650557994 -0.0509995930 -1.3485360616 H -21.1775583383 0.4951524275 6.8995757969 O 0.2929093033 -1.1651310821 -2.0467575941 H 1.0729479672 -1.6398292041 -2.3942229839 H -0.4551359795 -1.8038165346 -1.9586181420 O -0.3594445031 1.2616759257 -3.2737673158 H -0.5405228154 0.6113025885 -3.9859249495 H -0.9181629402 2.0423122810 -3.4900747882 O 0.0795953515 0.1758115079 0.4987626410 H 0.6897832018 -0.4249635280 0.9709965250 H -0.8473614367 -0.0863491424 0.7356887118 N -20.2464050691 0.6705685179 7.4236117747 H -19.5287524249 -0.0695545714 7.1339420853 H -19.8880530889 1.5927819794 7.1048466203 H -20.3802625859 0.7150962435 8.4625377174 23 # ORCA AIMD Position Step 790, t=790.00 fs, E_Pot=-756.28653662 Hartree Al -0.3095576166 0.6643340616 -1.3774515909 O -0.7399869232 2.5586358572 -0.8833336982 H -0.1653335479 3.3155257915 -0.6437929244 H -1.6447354984 2.7325506360 -0.5115423905 O 1.5384355242 1.3257956212 -1.4646373807 H 2.0069219820 1.5742745609 -2.2936336629 H 2.1702805100 1.4784043700 -0.7208649037 O -1.8704339809 0.0271936365 -0.9919382668 H -2.7681435541 -0.0568227490 -1.3450344267 H -21.2007451982 0.5041702444 6.9213943358 O 0.2932797254 -1.1650786793 -2.0480766815 H 1.0730902692 -1.6415311213 -2.3983932492 H -0.4552024000 -1.7990934235 -1.9615380029 O -0.3561632551 1.2617082901 -3.2764817994 H -0.5386872335 0.6073714626 -3.9891173377 H -0.9212396672 2.0392330220 -3.4936357463 O 0.0811014998 0.1779213104 0.4987204546 H 0.6968842906 -0.4319426928 0.9629163170 H -0.8442964456 -0.0945617577 0.7363403559 N -20.2705484944 0.6693034993 7.4347844205 H -19.5544042884 -0.0737508553 7.1459571915 H -19.9216579404 1.6055371812 7.1045294553 H -20.4144538685 0.7117682812 8.4735798640 23 # ORCA AIMD Position Step 791, t=791.00 fs, E_Pot=-756.28751679 Hartree Al -0.3031944739 0.6635545521 -1.3792991336 O -0.7367173194 2.5584801687 -0.8844233016 H -0.1577620713 3.3153581537 -0.6455939126 H -1.6352264321 2.7228905406 -0.5178105496 O 1.5429219291 1.3268504763 -1.4668036075 H 2.0121823369 1.5845464381 -2.2884432062 H 2.1661789372 1.4769183521 -0.7183119351 O -1.8671569099 0.0280730725 -0.9931294374 H -2.7715183525 -0.0621871149 -1.3419677505 H -21.2143769559 0.5129530010 6.9502476572 O 0.2934272292 -1.1647751870 -2.0493822154 H 1.0746259714 -1.6432426110 -2.4024697391 H -0.4547172706 -1.7946483867 -1.9642918575 O -0.3530646528 1.2616890848 -3.2791958191 H -0.5359727797 0.6027868168 -3.9922040473 H -0.9232423964 2.0369578562 -3.4967876169 O 0.0826239228 0.1800622228 0.4987515427 H 0.7040743416 -0.4381745691 0.9535708500 H -0.8412888114 -0.1032353329 0.7376160472 N -20.2948103356 0.6679916844 7.4452354200 H -19.5880264495 -0.0714326409 7.1625167451 H -19.9557439886 1.6146880657 7.1063899986 H -20.4482113663 0.7064140711 8.4809404851 23 # ORCA AIMD Position Step 792, t=792.00 fs, E_Pot=-756.28778404 Hartree Al -0.2967511606 0.6627051943 -1.3810854592 O -0.7335646689 2.5581896033 -0.8856029769 H -0.1506924224 3.3147962982 -0.6471554967 H -1.6250719067 2.7135301759 -0.5236661482 O 1.5475876276 1.3278801294 -1.4688876256 H 2.0173376894 1.5950834440 -2.2846461901 H 2.1609373756 1.4745981411 -0.7161541427 O -1.8640345032 0.0289891164 -0.9944560781 H -2.7728128841 -0.0667884009 -1.3385636387 H -21.2235050698 0.5198628368 6.9826399478 O 0.2934937666 -1.1642102872 -2.0507107120 H 1.0764587114 -1.6443353022 -2.4059759536 H -0.4547091506 -1.7913680588 -1.9667627263 O -0.3501813331 1.2615797046 -3.2819736597 H -0.5321345214 0.5985824777 -3.9941620249 H -0.9238746212 2.0350470256 -3.4994194946 O 0.0842155359 0.1821315767 0.4989197231 H 0.7102192557 -0.4424702486 0.9422225885 H -0.8377617573 -0.1119220602 0.7391035036 N -20.3190120010 0.6670415435 7.4551339987 H -19.6273862489 -0.0645512278 7.1824104987 H -19.9904110490 1.6175646766 7.1118630838 H -20.4808294608 0.6996190865 8.4854206048 23 # ORCA AIMD Position Step 793, t=793.00 fs, E_Pot=-756.28703938 Hartree Al -0.2902673475 0.6617899687 -1.3828108027 O -0.7302327567 2.5577335648 -0.8869758413 H -0.1450266125 3.3132481623 -0.6485630650 H -1.6180794004 2.7054889031 -0.5273805979 O 1.5523325585 1.3288459783 -1.4708951229 H 2.0228908401 1.6061215535 -2.2830023872 H 2.1556880514 1.4717509313 -0.7133933583 O -1.8611213356 0.0299369058 -0.9959470069 H -2.7706743596 -0.0704163458 -1.3344468044 H -21.2357687211 0.5230642097 7.0137421929 O 0.2935946983 -1.1633935882 -2.0520952520 H 1.0775396106 -1.6442190151 -2.4084567956 H -0.4558175281 -1.7897836605 -1.9688831689 O -0.3475228591 1.2613524990 -3.2848441477 H -0.5270867093 0.5954350872 -3.9944408559 H -0.9230240720 2.0332414046 -3.5015371215 O 0.0858906954 0.1840746403 0.4992490963 H 0.7149448841 -0.4443832828 0.9287348865 H -0.8332668132 -0.1201988911 0.7404262758 N -20.3429848898 0.6668630121 7.4648079577 H -19.6682472158 -0.0571451897 7.2035863919 H -20.0250810148 1.6136631631 7.1215100113 H -20.5117807051 0.6920655953 8.4887648196 23 # ORCA AIMD Position Step 794, t=794.00 fs, E_Pot=-756.28644290 Hartree Al -0.2837796753 0.6608126114 -1.3844764223 O -0.7265512584 2.5570749467 -0.8886116932 H -0.1412106300 3.3106192932 -0.6497626181 H -1.6164626741 2.6993912239 -0.5279165408 O 1.5570905174 1.3297255229 -1.4728811764 H 2.0289109299 1.6176483800 -2.2833517149 H 2.1515014115 1.4686892413 -0.7091793310 O -1.8583657032 0.0309241886 -0.9975952334 H -2.7653783637 -0.0730437982 -1.3298389555 H -21.2585549097 0.5210292854 7.0390393545 O 0.2937661910 -1.1623533014 -2.0535492221 H 1.0773575062 -1.6426312939 -2.4097007507 H -0.4579514507 -1.7897887353 -1.9706706809 O -0.3450696244 1.2610002031 -3.2877849151 H -0.5209496235 0.5934146983 -3.9932017498 H -0.9208122114 2.0315516171 -3.5032677206 O 0.0876288242 0.1858984686 0.4997155985 H 0.7187687392 -0.4443542579 0.9136182789 H -0.8276788868 -0.1277474010 0.7413262672 N -20.3666905352 0.6677414238 7.4746303242 H -19.7055260167 -0.0542058843 7.2236664603 H -20.0585538532 1.6048334794 7.1348935818 H -20.5407337400 0.6844563792 8.4932249559 23 # ORCA AIMD Position Step 795, t=795.00 fs, E_Pot=-756.28692741 Hartree Al -0.2773264246 0.6597782279 -1.3860833272 O -0.7225715829 2.5561759827 -0.8905133545 H -0.1391266303 3.3074216164 -0.6505282188 H -1.6194758839 2.6952690734 -0.5254811231 O 1.5618508838 1.3305183477 -1.4749115072 H 2.0350496272 1.6293823957 -2.2846872883 H 2.1489678511 1.4656355747 -0.7033374339 O -1.8556224868 0.0319707868 -0.9993626114 H -2.7586575895 -0.0748274933 -1.3254708349 H -21.2946750379 0.5132409935 7.0565145273 O 0.2939562337 -1.1611264546 -2.0550602425 H 1.0761412856 -1.6397554553 -2.4098314429 H -0.4603523637 -1.7906900492 -1.9722131312 O -0.3427776565 1.2605371276 -3.2907250148 H -0.5140324816 0.5919971661 -3.9912774940 H -0.9175695637 2.0302355006 -3.5048374727 O 0.0893933355 0.1876621133 0.5002582114 H 0.7228800507 -0.4435191809 0.8978416893 H -0.8213045196 -0.1344166351 0.7417057547 N -20.3903412508 0.6696554826 7.4848348384 H -19.7354525509 -0.0593897642 7.2408197221 H -20.0892184878 1.5948933277 7.1506733977 H -20.5674987356 0.6774418341 8.5008255667 23 # ORCA AIMD Position Step 796, t=796.00 fs, E_Pot=-756.28765291 Hartree Al -0.2709480277 0.6586945803 -1.3876315309 O -0.7185349202 2.5550042740 -0.8926218218 H -0.1382051542 3.3045998396 -0.6505214201 H -1.6238464897 2.6926654951 -0.5213664010 O 1.5666520466 1.3312406875 -1.4770188699 H 2.0407671584 1.6408899961 -2.2856208674 H 2.1480258276 1.4626817767 -0.6965825812 O -1.8527068957 0.0331009945 -1.0011951342 H -2.7529632015 -0.0760316786 -1.3222998850 H -21.3402294131 0.5006215623 7.0675264061 O 0.2940552779 -1.1597450114 -2.0565955066 H 1.0747451227 -1.6361464402 -2.4092536287 H -0.4619639886 -1.7915227400 -1.9736273154 O -0.3405926970 1.2599918048 -3.2935653040 H -0.5067495500 0.5903409514 -3.9898602222 H -0.9137196588 2.0296425065 -3.5065205826 O 0.0911571161 0.1894445029 0.5008011214 H 0.7285993490 -0.4432033045 0.8824667607 H -0.8147750207 -0.1402214638 0.7416203127 N -20.4143610468 0.6721591136 7.4954174162 H -19.7576569245 -0.0726589695 7.2545530784 H -20.1154548586 1.5885456672 7.1669742858 H -20.5919478053 0.6715582905 8.5125774483 23 # ORCA AIMD Position Step 797, t=797.00 fs, E_Pot=-756.28764522 Hartree Al -0.2646839556 0.6575713609 -1.3891219023 O -0.7147313489 2.5535433473 -0.8948535133 H -0.1377577633 3.3030781576 -0.6494401883 H -1.6256412081 2.6909260616 -0.5172165089 O 1.5715537879 1.3319109950 -1.4791803932 H 2.0456507358 1.6517943722 -2.2850081917 H 2.1481257791 1.4598244462 -0.6902747571 O -1.8494774803 0.0343328258 -1.0030519348 H -2.7501319713 -0.0768629949 -1.3210396026 H -21.3872353863 0.4852205363 7.0754248672 O 0.2939547787 -1.1582230029 -2.0581177308 H 1.0742599672 -1.6324958330 -2.4084782805 H -0.4619654227 -1.7914970325 -1.9750008250 O -0.3384650600 1.2593912518 -3.2962153789 H -0.4994953136 0.5877424362 -3.9900093110 H -0.9096306306 2.0300132785 -3.5085809685 O 0.0929355185 0.1913027695 0.5012848541 H 0.7366905568 -0.4442713155 0.8682246824 H -0.8088576858 -0.1453132471 0.7412191501 N -20.4391649965 0.6745339859 7.5062168611 H -19.7752447527 -0.0900339729 7.2657319448 H -20.1362903685 1.5893557383 7.1821443137 H -20.6139726131 0.6671943983 8.5280730770 23 # ORCA AIMD Position Step 798, t=798.00 fs, E_Pot=-756.28718037 Hartree Al -0.2585691396 0.6564192343 -1.3905569192 O -0.7113571664 2.5518071705 -0.8971373135 H -0.1373583352 3.3032560874 -0.6471877806 H -1.6221140239 2.6894655692 -0.5142823342 O 1.5766022072 1.3325350690 -1.4813272447 H 2.0496330856 1.6619485961 -2.2823896714 H 2.1486173248 1.4570397916 -0.6858452326 O -1.8459034815 0.0356689340 -1.0049286503 H -2.7502930341 -0.0773219729 -1.3217906841 H -21.4279807067 0.4694320187 7.0835316488 O 0.2936048272 -1.1565556340 -2.0596041782 H 1.0754890277 -1.6293159296 -2.4078847122 H -0.4601554802 -1.7903276895 -1.9763507821 O -0.3363623750 1.2587440827 -3.2986275370 H -0.4925309997 0.5840633545 -3.9921951632 H -0.9054913009 2.0313195639 -3.5112209777 O 0.0947994721 0.1932403981 0.5016863742 H 0.7468921347 -0.4466802533 0.8552771422 H -0.8041656897 -0.1498926074 0.7406500332 N -20.4649691852 0.6761568406 7.5170505264 H -19.7927282317 -0.1058419709 7.2758250401 H -20.1520205135 1.5976761987 7.1955655647 H -20.6334968387 0.6645909020 8.5456875140 23 # ORCA AIMD Position Step 799, t=799.00 fs, E_Pot=-756.28693723 Hartree Al -0.2526329237 0.6552475871 -1.3919409730 O -0.7084409373 2.5498464747 -0.8994358523 H -0.1370122689 3.3047824976 -0.6439575865 H -1.6127309594 2.6879201093 -0.5129823941 O 1.5818011503 1.3330974612 -1.4833721444 H 2.0530503258 1.6715049539 -2.2781408336 H 2.1491380617 1.4543555001 -0.6842062841 O -1.8420715498 0.0370947848 -1.0068565515 H -2.7518113890 -0.0771824242 -1.3240394312 H -21.4575533298 0.4553386673 7.0940346003 O 0.2930451462 -1.1547285452 -2.0610581953 H 1.0785256434 -1.6266936365 -2.4075341458 H -0.4570280912 -1.7883193881 -1.9776194328 O -0.3342756838 1.2580335395 -3.3008088901 H -0.4859424542 0.5798953789 -3.9961140824 H -0.9012645368 2.0332152531 -3.5145529473 O 0.0968548224 0.1952035588 0.5020171318 H 0.7579649593 -0.4495243626 0.8433100726 H -0.8008899937 -0.1540912291 0.7399740967 N -20.4917456090 0.6767554902 7.5277848255 H -19.8138887456 -0.1152213040 7.2861305731 H -20.1643013398 1.6102372213 7.2078463098 H -20.6505428264 0.6638543064 8.5632528051 23 # ORCA AIMD Position Step 800, t=800.00 fs, E_Pot=-756.28720493 Hartree Al -0.2468976400 0.6540671069 -1.3932797141 O -0.7058400211 2.5477380085 -0.9017529466 H -0.1370835046 3.3066605450 -0.6402082620 H -1.5993339386 2.6861945246 -0.5127976533 O 1.5871038771 1.3335624397 -1.4852429506 H 2.0565146057 1.6808516891 -2.2732786773 H 2.1498292439 1.4518848750 -0.6854004302 O -1.8381289699 0.0385847518 -1.0088797111 H -2.7522740155 -0.0761134896 -1.3270041471 H -21.4745899491 0.4443498458 7.1076778001 O 0.2923961628 -1.1527283122 -2.0625077503 H 1.0826953193 -1.6242704958 -2.4071531660 H -0.4535842930 -1.7862305764 -1.9786988777 O -0.3322147334 1.2572249584 -3.3028073921 H -0.4796841938 0.5763384471 -4.0008892644 H -0.8967467765 2.0351413891 -3.5185974149 O 0.0991994171 0.1971070535 0.5023040778 H 0.7682360043 -0.4515384033 0.8318635922 H -0.7986973157 -0.1578926076 0.7391338380 N -20.5192649881 0.6764138973 7.5383671018 H -19.8406888704 -0.1154804582 7.2973816027 H -20.1756054298 1.6217901339 7.2202523943 H -20.6653161557 0.6649650549 8.5787981274 23 # ORCA AIMD Position Step 801, t=801.00 fs, E_Pot=-756.28775864 Hartree Al -0.2413882180 0.6528866891 -1.3945774390 O -0.7032991893 2.5455592509 -0.9041307889 H -0.1379561757 3.3077218736 -0.6365054037 H -1.5855476730 2.6843963992 -0.5124693237 O 1.5924291569 1.3338860130 -1.4869123563 H 2.0606455454 1.6904298048 -2.2689977930 H 2.1513260443 1.4498164920 -0.6885893860 O -1.8341991216 0.0401167089 -1.0110334936 H -2.7496466235 -0.0738383484 -1.3300171042 H -21.4814084375 0.4370003863 7.1237057280 O 0.2918109871 -1.1505509815 -2.0639918693 H 1.0869139532 -1.6214691303 -2.4063035171 H -0.4509181497 -1.7849135484 -1.9794694512 O -0.3301936274 1.2562841409 -3.3046814470 H -0.4736734415 0.5745007713 -4.0055458450 H -0.8917096208 2.0365472431 -3.5233117681 O 0.1018870159 0.1988759610 0.5025680652 H 0.7763303097 -0.4517582497 0.8206907974 H -0.7968903414 -0.1611415155 0.7379548947 N -20.5471601792 0.6754459569 7.5488499491 H -19.8729206090 -0.1065696688 7.3096155541 H -20.1883880413 1.6275387821 7.2338700483 H -20.6782842642 0.6677735562 8.5911940561 23 # ORCA AIMD Position Step 802, t=802.00 fs, E_Pot=-756.28798966 Hartree Al -0.2361228883 0.6517162646 -1.3958381207 O -0.7005605671 2.5433650372 -0.9066280151 H -0.1397224432 3.3071214612 -0.6333274080 H -1.5753528024 2.6826731968 -0.5105536904 O 1.5976961013 1.3340330959 -1.4884116508 H 2.0657696209 1.7005234738 -2.2661365594 H 2.1545290319 1.4483555618 -0.6923767389 O -1.8303232758 0.0416788568 -1.0133223295 H -2.7433271858 -0.0702752537 -1.3328786633 H -21.4837904194 0.4328604485 7.1399378021 O 0.2914091818 -1.1482096646 -2.0655428512 H 1.0901891284 -1.6177856979 -2.4045964126 H -0.4496938763 -1.7848842029 -1.9798638049 O -0.3282207688 1.2551928286 -3.3064695098 H -0.4678525699 0.5750441543 -4.0094482758 H -0.8860052707 2.0370828788 -3.5286202255 O 0.1049085670 0.2004772490 0.5028070060 H 0.7816810804 -0.4499558336 0.8099199332 H -0.7946393135 -0.1636159316 0.7362437684 N -20.5749877511 0.6742876387 7.5594043602 H -19.9082571366 -0.0910127220 7.3221897801 H -20.2044940383 1.6246447203 7.2491321544 H -20.6901630563 0.6720150076 8.6003903529 23 # ORCA AIMD Position Step 803, t=803.00 fs, E_Pot=-756.28758009 Hartree Al -0.2311165372 0.6505651825 -1.3970648621 O -0.6975004548 2.5411806325 -0.9092758937 H -0.1419766536 3.3047016216 -0.6309163985 H -1.5710767713 2.6809392769 -0.5062888082 O 1.6028652553 1.3339951007 -1.4898143128 H 2.0717189217 1.7110602468 -2.2647949714 H 2.1601839269 1.4476474740 -0.6954626754 O -1.8264400048 0.0432740057 -1.0157183056 H -2.7343348270 -0.0655620098 -1.3359209561 H -21.4898724656 0.4306843354 7.1532211356 O 0.2912275999 -1.1457354796 -2.0671716294 H 1.0920831982 -1.6130559775 -2.4018945342 H -0.4498185545 -1.7860143450 -1.9799029119 O -0.3262886017 1.2539580158 -3.3081732124 H -0.4622365764 0.5778939780 -4.0125860982 H -0.8796616657 2.0367402831 -3.5344380459 O 0.1082049053 0.2019353368 0.5029901443 H 0.7847089331 -0.4467741730 0.8000894740 H -0.7913332538 -0.1651405986 0.7338707874 N -20.6023220844 0.6733926596 7.5702962260 H -19.9426564830 -0.0734431697 7.3339057343 H -20.2247700819 1.6130532160 7.2655994996 H -20.7018855923 0.6773191095 8.6074653569 23 # ORCA AIMD Position Step 804, t=804.00 fs, E_Pot=-756.28714619 Hartree Al -0.2263775800 0.6494437610 -1.3982605383 O -0.6942023619 2.5390095424 -0.9120458123 H -0.1438929147 3.3009991225 -0.6292349746 H -1.5721554665 2.6787253431 -0.5001645247 O 1.6079619302 1.3337943427 -1.4911960412 H 2.0778717158 1.7216142759 -2.2643630887 H 2.1684877605 1.4477021871 -0.6972549981 O -1.8224153032 0.0449148237 -1.0181700343 H -2.7248650171 -0.0599893363 -1.3398699890 H -21.5071653556 0.4290822169 7.1607194873 O 0.2912140774 -1.1431695623 -2.0688650427 H 1.0928768458 -1.6075339445 -2.3983656180 H -0.4505117399 -1.7875788036 -1.9796909737 O -0.3243750030 1.2526096967 -3.3097582201 H -0.4568963722 0.5822707624 -4.0155590160 H -0.8728718798 2.0358508156 -3.5406781099 O 0.1116944604 0.2033239325 0.5030642927 H 0.7866060398 -0.4435052287 0.7919898370 H -0.7867956764 -0.1656812756 0.7308414527 N -20.6289105840 0.6730828377 7.5817889250 H -19.9715255130 -0.0592843107 7.3433773848 H -20.2489231905 1.5955447852 7.2820161699 H -20.7144803613 0.6832455826 8.6143007352 23 # ORCA AIMD Position Step 805, t=805.00 fs, E_Pot=-756.28734045 Hartree Al -0.2219089856 0.6483645853 -1.3994282191 O -0.6909128320 2.5368453848 -0.9148539799 H -0.1444952213 3.2969553266 -0.6280450180 H -1.5755827839 2.6752929099 -0.4937548768 O 1.6130696440 1.3334752425 -1.4925931233 H 2.0833941612 1.7315690400 -2.2639019471 H 2.1789143529 1.4483664234 -0.6981387568 O -1.8181123930 0.0466131318 -1.0206224119 H -2.7172487285 -0.0538614205 -1.3454995509 H -21.5383836640 0.4275833570 7.1618025635 O 0.2912613548 -1.1405488578 -2.0705925261 H 1.0934306405 -1.6018019252 -2.3944125292 H -0.4507030822 -1.7885924139 -1.9793726878 O -0.3224518916 1.2511905258 -3.3111720729 H -0.4519117531 0.5869906431 -4.0192969099 H -0.8659168776 2.0349556767 -3.5472323193 O 0.1153113218 0.2047355068 0.5029695592 H 0.7887825926 -0.4415728219 0.7864076733 H -0.7813541656 -0.1653831536 0.7273155605 N -20.6548186431 0.6733335440 7.5939820956 H -19.9918133996 -0.0524619449 7.3497120158 H -20.2755565774 1.5773321651 7.2964855821 H -20.7289177307 0.6893193359 8.6229960412 23 # ORCA AIMD Position Step 806, t=806.00 fs, E_Pot=-756.28779044 Hartree Al -0.2177085651 0.6473434965 -1.4005716148 O -0.6879081782 2.5346848840 -0.9175991299 H -0.1430404041 3.2934194179 -0.6270814365 H -1.5776665731 2.6699473433 -0.4889236429 O 1.6182964243 1.3330861996 -1.4939859082 H 2.0875561480 1.7403650743 -2.2626544807 H 2.1903889222 1.4493621175 -0.6992171958 O -1.8134757791 0.0483682682 -1.0230416112 H -2.7126946683 -0.0473441049 -1.3531941895 H -21.5797825822 0.4270899152 7.1588593919 O 0.2912652420 -1.1378944315 -2.0723206509 H 1.0947800773 -1.5965347820 -2.3904992277 H -0.4495502621 -1.7882652527 -1.9790727523 O -0.3204980111 1.2497391082 -3.3123749250 H -0.4473031822 0.5909536363 -4.0245864678 H -0.8590429159 2.0345932014 -3.5539407200 O 0.1190417035 0.2062373326 0.5026604309 H 0.7921491763 -0.4418691015 0.7838310489 H -0.7757260581 -0.1645361576 0.7235708053 N -20.6803734114 0.6736933428 7.6067207346 H -20.0039380713 -0.0533428212 7.3531805900 H -20.3026542495 1.5646185759 7.3069457331 H -20.7459535785 0.6950749540 8.6350889493 23 # ORCA AIMD Position Step 807, t=807.00 fs, E_Pot=-756.28800601 Hartree Al -0.2137707031 0.6463962135 -1.4016950424 O -0.6853677052 2.5325391830 -0.9202030557 H -0.1393137835 3.2907236132 -0.6262210108 H -1.5757307574 2.6623059247 -0.4870082971 O 1.6237339539 1.3326612673 -1.4953130597 H 2.0899777893 1.7477218241 -2.2604363945 H 2.2017204973 1.4503694638 -0.7017004982 O -1.8085740345 0.0501641527 -1.0254330649 H -2.7105528619 -0.0403930134 -1.3626721260 H -21.6238846620 0.4291553710 7.1560474871 O 0.2911797136 -1.1352087935 -2.0740299775 H 1.0976337069 -1.5922107554 -2.3869451840 H -0.4468029390 -1.7863302770 -1.9788463223 O -0.3185089593 1.2482744328 -3.3133695091 H -0.4429751937 0.5936072224 -4.0316175029 H -0.8523410441 2.0350823839 -3.5605704693 O 0.1229389660 0.2078377708 0.5021218516 H 0.7966277908 -0.4442991589 0.7842642039 H -0.7707435213 -0.1634662841 0.7199075263 N -20.7059120062 0.6735275287 7.6196726709 H -20.0117131421 -0.0588227828 7.3552443099 H -20.3286299114 1.5619700338 7.3120239456 H -20.7660331420 0.7001092785 8.6508958473 23 # ORCA AIMD Position Step 808, t=808.00 fs, E_Pot=-756.28798740 Hartree Al -0.2100814443 0.6455390090 -1.4028044708 O -0.6833021248 2.5304370844 -0.9226363645 H -0.1337577700 3.2884697356 -0.6255787788 H -1.5691220715 2.6524293078 -0.4883228340 O 1.6294245566 1.3322080886 -1.4965031644 H 2.0907150060 1.7537298582 -2.2577579268 H 2.2120612578 1.4511228808 -0.7062848125 O -1.8035732371 0.0519739326 -1.0278333892 H -2.7087539856 -0.0328265162 -1.3731173717 H -21.6635911208 0.4349309282 7.1572907306 O 0.2910486523 -1.1324806743 -2.0757258698 H 1.1019773275 -1.5888937378 -2.3837772415 H -0.4429232572 -1.7831701796 -1.9786613026 O -0.3165001498 1.2467902627 -3.3142132261 H -0.4387095742 0.5951358075 -4.0397967306 H -0.8456976818 2.0364154749 -3.5668163472 O 0.1270983454 0.2094805807 0.5013728670 H 0.8012064848 -0.4478262374 0.7872561550 H -0.7669901688 -0.1623865921 0.7165494637 N -20.7315595709 0.6724401808 7.6324763102 H -20.0203210351 -0.0644180009 7.3578785003 H -20.3535003881 1.5695410372 7.3120120925 H -20.7892675653 0.7041347235 8.6692282773 23 # ORCA AIMD Position Step 809, t=809.00 fs, E_Pot=-756.28790986 Hartree Al -0.2066220045 0.6447869046 -1.4039057647 O -0.6815551983 2.5284118072 -0.9249297325 H -0.1272761460 3.2857746215 -0.6254309666 H -1.5593784015 2.6407932079 -0.4920547280 O 1.6353491294 1.3317079095 -1.4975067923 H 2.0901701092 1.7587910282 -2.2556548061 H 2.2211894669 1.4514724726 -0.7128108965 O -1.7986584487 0.0537711624 -1.0302870644 H -2.7049691548 -0.0244676169 -1.3835763976 H -21.6944434639 0.4446523564 7.1651098346 O 0.2909932673 -1.1296938685 -2.0774363652 H 1.1070922440 -1.5862508980 -2.3807511757 H -0.4389008111 -1.7796603757 -1.9784131898 O -0.3145004972 1.2452651197 -3.3150015621 H -0.4342235721 0.5962594567 -4.0479712040 H -0.8388393668 2.0382976966 -3.5723343251 O 0.1316048427 0.2110702170 0.5004555050 H 0.8045030866 -0.4509918861 0.7921310623 H -0.7645311495 -0.1612704156 0.7135613344 N -20.7572141677 0.6704655780 7.6448432035 H -20.0341914283 -0.0664134363 7.3627902346 H -20.3789053098 1.5830578877 7.3089540933 H -20.8154872936 0.7069977472 8.6878335640 23 # ORCA AIMD Position Step 810, t=810.00 fs, E_Pot=-756.28810309 Hartree Al -0.2033681078 0.6441529476 -1.4050048195 O -0.6798601183 2.5264788861 -0.9271696086 H -0.1208763186 3.2817491237 -0.6260345131 H -1.5497013927 2.6281566391 -0.4965110168 O 1.6414378083 1.3311269556 -1.4983203846 H 2.0888697136 1.7634199360 -2.2552835973 H 2.2295473621 1.4514034841 -0.7202836500 O -1.7939586213 0.0555376572 -1.0328187825 H -2.6978062910 -0.0152627442 -1.3934019268 H -21.7152581918 0.4576027956 7.1802451327 O 0.2911615411 -1.1268384873 -2.0791986291 H 1.1118926378 -1.5837477244 -2.3774935770 H -0.4358020844 -1.7767729667 -1.9779829723 O -0.3125400217 1.2436794702 -3.3158330096 H -0.4292598975 0.5977873571 -4.0549192392 H -0.8314567047 2.0403225915 -3.5768035544 O 0.1364866403 0.2125113433 0.4994176050 H 0.8054640165 -0.4525742683 0.7982687118 H -0.7628902555 -0.1598313527 0.7108490114 N -20.7826515871 0.6679655408 7.6566188367 H -20.0558600728 -0.0629581515 7.3709571569 H -20.4070176292 1.5963863880 7.3057627431 H -20.8443204617 0.7086706200 8.7042446351 23 # ORCA AIMD Position Step 811, t=811.00 fs, E_Pot=-756.28872612 Hartree Al -0.2002937024 0.6436480102 -1.4061064077 O -0.6779454062 2.5246206905 -0.9294690717 H -0.1153081623 3.2759728877 -0.6274394523 H -1.5436385690 2.6153374606 -0.4997682358 O 1.6475991098 1.3304351437 -1.4989946946 H 2.0871995860 1.7679726593 -2.2574138210 H 2.2380195276 1.4510091568 -0.7272399036 O -1.7895047537 0.0572671129 -1.0354187257 H -2.6874164162 -0.0053222532 -1.4024998619 H -21.7281537324 0.4722497266 7.2016083627 O 0.2916636692 -1.1239223358 -2.0810414966 H 1.1154483071 -1.5809367595 -2.3737037415 H -0.4342700057 -1.7751113721 -1.9773030425 O -0.3106368210 1.2420301936 -3.3167734637 H -0.4236670257 0.6001805140 -4.0598493494 H -0.8233453461 2.0421823476 -3.5799939371 O 0.1416971631 0.2137432826 0.4982965323 H 0.8038529106 -0.4520638689 0.8053174122 H -0.7612684466 -0.1576121500 0.7082174246 N -20.8076222188 0.6654453924 7.6678132360 H -20.0855765203 -0.0543819202 7.3824478847 H -20.4393974518 1.6042890463 7.3051435269 H -20.8752593067 0.7092318845 8.7166149721 23 # ORCA AIMD Position Step 812, t=812.00 fs, E_Pot=-756.28929771 Hartree Al -0.1973688082 0.6432825385 -1.4072140814 O -0.6756687192 2.5227858489 -0.9319158559 H -0.1108309758 3.2687514840 -0.6293793420 H -1.5431934314 2.6029583360 -0.5006153784 O 1.6537591361 1.3296227938 -1.4996178411 H 2.0852151933 1.7724523226 -2.2620489392 H 2.2474964044 1.4504174436 -0.7323944617 O -1.7852339717 0.0589606875 -1.0380392220 H -2.6754795229 0.0051277479 -1.4113803037 H -21.7382793891 0.4864669664 7.2264342754 O 0.2925229078 -1.1209764562 -2.0829735015 H 1.1174122713 -1.5776806340 -2.3692887178 H -0.4341814515 -1.7745943106 -1.9764070085 O -0.3087910966 1.2403350687 -3.3178332116 H -0.4174289378 0.6033232232 -4.0627013128 H -0.8144815485 2.0438168726 -3.5818196744 O 0.1471288191 0.2147575345 0.4971064728 H 0.8003539287 -0.4498032863 0.8132884634 H -0.7588782499 -0.1541373708 0.7054778033 N -20.8319106211 0.6634218187 7.6785976393 H -20.1212553364 -0.0431641462 7.3963887472 H -20.4763979250 1.6040165934 7.3088760041 H -20.9077150591 0.7088581090 8.7243512765 23 # ORCA AIMD Position Step 813, t=813.00 fs, E_Pot=-756.28925660 Hartree Al -0.1945588170 0.6430667799 -1.4083314226 O -0.6730950211 2.5208978915 -0.9345312131 H -0.1072005782 3.2610724881 -0.6312929272 H -1.5475769313 2.5913488554 -0.4992030461 O 1.6598911572 1.3287071196 -1.5002776004 H 2.0826825546 1.7764876525 -2.2684130715 H 2.2584016250 1.4497094676 -0.7352577541 O -1.7810362795 0.0606219172 -1.0406121373 H -2.6644437376 0.0158259170 -1.4208897605 H -21.7525793869 0.4979196867 7.2509747139 O 0.2936716479 -1.1180470236 -2.0849804105 H 1.1181597150 -1.5742215248 -2.3644080773 H -0.4347180240 -1.7744990847 -1.9754296313 O -0.3069829645 1.2386293416 -3.3189667707 H -0.4106602340 0.6065435042 -4.0641463048 H -0.8050445903 2.0454421354 -3.5823527461 O 0.1526516303 0.2155956584 0.4958370660 H 0.7963317479 -0.4467913634 0.8224888016 H -0.7552891953 -0.1490805224 0.7025529132 N -20.8554053755 0.6623323552 7.6892511488 H -20.1589065996 -0.0334918435 7.4111323324 H -20.5170889319 1.5957622476 7.3175340018 H -20.9410768180 0.7077991923 8.7283372491 23 # ORCA AIMD Position Step 814, t=814.00 fs, E_Pot=-756.28894956 Hartree Al -0.1918274642 0.6430102677 -1.4094623641 O -0.6704545599 2.5188736035 -0.9372722312 H -0.1038901951 3.2542361934 -0.6324812337 H -1.5536333527 2.5806191021 -0.4968653632 O 1.6660201045 1.3277229517 -1.5010237584 H 2.0792727928 1.7795229076 -2.2752921028 H 2.2704643587 1.4488712842 -0.7363965492 O -1.7768289148 0.0622514983 -1.0430806856 H -2.6562668179 0.0265805066 -1.4317220928 H -21.7770499789 0.5046726593 7.2719429302 O 0.2949889462 -1.1151781065 -2.0870346569 H 1.1186246252 -1.5710847610 -2.3593965499 H -0.4347817764 -1.7738256667 -1.9745477494 O -0.3051786868 1.2369542055 -3.3200932307 H -0.4035552790 0.6088904236 -4.0652997417 H -0.7953448220 2.0474518103 -3.5818007609 O 0.1581620860 0.2163255198 0.4944635030 H 0.7932934523 -0.4441982550 0.8333276797 H -0.7506215676 -0.1423659499 0.6995180464 N -20.8782046658 0.6624108544 7.7000447121 H -20.1938426827 -0.0300791098 7.4247418332 H -20.5594162845 1.5826301897 7.3304051680 H -20.9747636156 0.7063504762 8.7307603778 23 # ORCA AIMD Position Step 815, t=815.00 fs, E_Pot=-756.28903404 Hartree Al -0.1891405393 0.6431204130 -1.4106111469 O -0.6680104219 2.5166508301 -0.9400671670 H -0.1004742792 3.2492955134 -0.6323554739 H -1.5575664234 2.5708160147 -0.4952951318 O 1.6721970394 1.3267047652 -1.5018523408 H 2.0748115814 1.7810894631 -2.2815415557 H 2.2828568168 1.4478122271 -0.7371715426 O -1.7726245568 0.0638446510 -1.0454293558 H -2.6513087863 0.0373105977 -1.4439274824 H -21.8132791620 0.5058172575 7.2881833469 O 0.2963605266 -1.1123975224 -2.0891098253 H 1.1198785028 -1.5688506275 -2.3546139901 H -0.4335198812 -1.7717718242 -1.9739007159 O -0.3033419451 1.2353421537 -3.3211309675 H -0.3963223359 0.6095720626 -4.0672206373 H -0.7857094357 2.0502225508 -3.5804538438 O 0.1636232043 0.2170036209 0.4929660669 H 0.7922407666 -0.4427473035 0.8460157707 H -0.7455395343 -0.1341856813 0.6965952469 N -20.9006791502 0.6635290811 7.7110908661 H -20.2227983716 -0.0360664720 7.4358430925 H -20.6005362718 1.5701648343 7.3455836254 H -21.0082576072 0.7047976952 8.7345417556 23 # ORCA AIMD Position Step 816, t=816.00 fs, E_Pot=-756.28939516 Hartree Al -0.1864611534 0.6434037575 -1.4117831724 O -0.6659280821 2.5142161797 -0.9428507003 H -0.0970066816 3.2465309811 -0.6306817901 H -1.5566629868 2.5620303216 -0.4957149480 O 1.6784592052 1.3256687219 -1.5027176433 H 2.0694478270 1.7810290821 -2.2865168567 H 2.2946210227 1.4464345266 -0.7391066568 O -1.7685448929 0.0653899745 -1.0476863739 H -2.6482654165 0.0480042245 -1.4568298543 H -21.8572774352 0.5016899767 7.3011004411 O 0.2977338007 -1.1097138436 -2.0911939044 H 1.1225935600 -1.5678654253 -2.3502718212 H -0.4306852313 -1.7680857992 -1.9735387048 O -0.3014464656 1.2338042354 -3.3220324868 H -0.3891252472 0.6083803925 -4.0703992930 H -0.7763593216 2.0538962502 -3.5786167323 O 0.1690731763 0.2176420542 0.4913480241 H 0.7932243100 -0.4422763632 0.8603046252 H -0.7409861354 -0.1249132615 0.6941132364 N -20.9233542244 0.6651600493 7.7222869096 H -20.2458474158 -0.0509889823 7.4444220495 H -20.6375493613 1.5646844018 7.3605588716 H -21.0410791736 0.7033438081 8.7422310038 23 # ORCA AIMD Position Step 817, t=817.00 fs, E_Pot=-756.28962950 Hartree Al -0.1837541382 0.6438631810 -1.4129835446 O -0.6642069513 2.5116138935 -0.9455889671 H -0.0941012832 3.2453202247 -0.6276648425 H -1.5503023317 2.5544008172 -0.4983894838 O 1.6847988896 1.3246026621 -1.5035611355 H 2.0636809464 1.7795799146 -2.2902659692 H 2.3051453537 1.4447094985 -0.7432365745 O -1.7647644842 0.0668763418 -1.0499065414 H -2.6449486432 0.0586498221 -1.4693225800 H -21.9020608408 0.4935201619 7.3133516084 O 0.2991466987 -1.1071205054 -2.0932972829 H 1.1267085453 -1.5680623336 -2.3463381575 H -0.4267562367 -1.7631805342 -1.9733940023 O -0.2994811703 1.2323275993 -3.3228014928 H -0.3820624718 0.6058491011 -4.0745374304 H -0.7673417028 2.0582635595 -3.5765621279 O 0.1745972863 0.2182039318 0.4896420324 H 0.7954120928 -0.4418028321 0.8754712551 H -0.7377896016 -0.1149511290 0.6923937627 N -20.9466719052 0.6666265929 7.7334044571 H -20.2661427204 -0.0708429206 7.4517734334 H -20.6685751346 1.5702844883 7.3734163184 H -21.0727233844 0.7020701752 8.7549311932 23 # ORCA AIMD Position Step 818, t=818.00 fs, E_Pot=-756.28953736 Hartree Al -0.1809872500 0.6444963928 -1.4142163853 O -0.6626873944 2.5089256411 -0.9482930362 H -0.0926524381 3.2444847855 -0.6238245909 H -1.5401154932 2.5480740026 -0.5025429877 O 1.6911539708 1.3234682508 -1.5043417329 H 2.0582474608 1.7773002607 -2.2934361541 H 2.3144620178 1.4427185967 -0.7497233666 O -1.7614306078 0.0682974128 -1.0521394990 H -2.6394908116 0.0691953733 -1.4804020352 H -21.9410590805 0.4828809750 7.3273161771 O 0.3007121584 -1.1046035109 -2.0954492075 H 1.1314750482 -1.5689902190 -2.3425692023 H -0.4227333341 -1.7579565516 -1.9733079546 O -0.2974471853 1.2308858258 -3.3234813690 H -0.3751879470 0.6030386431 -4.0787512144 H -0.7585477932 2.0628084237 -3.5745147660 O 0.1802739608 0.2186260254 0.4879000518 H 0.7975894153 -0.4400273993 0.8905605134 H -0.7362804376 -0.1045757095 0.6916463437 N -20.9708467914 0.6674822701 7.7442169716 H -20.2878776172 -0.0901423528 7.4597002130 H -20.6935631955 1.5861382115 7.3839980096 H -21.1025998338 0.7009482388 8.7717499237 23 # ORCA AIMD Position Step 819, t=819.00 fs, E_Pot=-756.28920884 Hartree Al -0.1781328238 0.6452950227 -1.4154836430 O -0.6611147185 2.5062355971 -0.9510188638 H -0.0933659691 3.2428925639 -0.6197428740 H -1.5294327397 2.5431472669 -0.5066207422 O 1.6974201133 1.3222147811 -1.5050596279 H 2.0539113221 1.7748508957 -2.2969222804 H 2.3232769403 1.4406478990 -0.7578308336 O -1.7586033101 0.0696532028 -1.0544040616 H -2.6312351493 0.0795522773 -1.4896013226 H -21.9701715929 0.4712451020 7.3442758260 O 0.3025656809 -1.1021513646 -2.0976850030 H 1.1358610530 -1.5700385105 -2.3386458941 H -0.4197052310 -1.7534051966 -1.9730975995 O -0.2953500694 1.2294557863 -3.3241242032 H -0.3685488647 0.6010868438 -4.0820494738 H -0.7497969126 2.0668841515 -3.5726647355 O 0.1861245576 0.2188520329 0.4861735685 H 0.7987689402 -0.4359447603 0.9047393758 H -0.7360900928 -0.0938524009 0.6919051946 N -20.9958767014 0.6676806580 7.7545921624 H -20.3143024428 -0.1041641051 7.4696836392 H -20.7140973320 1.6067777690 7.3938590284 H -21.1300656459 0.6998943872 8.7902340269 23 # ORCA AIMD Position Step 820, t=820.00 fs, E_Pot=-756.28912625 Hartree Al -0.1751679135 0.6462464334 -1.4167847604 O -0.6592467455 2.5036010750 -0.9538401822 H -0.0964005286 3.2399447350 -0.6158362748 H -1.5219276545 2.5396094023 -0.5089581981 O 1.7034809790 1.3207996123 -1.5057649382 H 2.0512359289 1.7727175576 -2.3013861294 H 2.3327120602 1.4387356356 -0.7662640301 O -1.7562370628 0.0709476088 -1.0566765225 H -2.6210352610 0.0896303716 -1.4971771543 H -21.9884536824 0.4597192625 7.3642182600 O 0.3048010678 -1.0997669289 -2.1000302475 H 1.1390433834 -1.5707121004 -2.3343242939 H -0.4183282547 -1.7501301702 -1.9726459685 O -0.2931908796 1.2280310478 -3.3247584328 H -0.3622163044 0.6007440335 -4.0838364990 H -0.7409584690 2.0699660511 -3.5711962436 O 0.1920935693 0.2188619619 0.4844950127 H 0.7986317107 -0.4292809459 0.9175956314 H -0.7362835655 -0.0826820785 0.6930486630 N -21.0216187839 0.6674649915 7.7645423880 H -20.3467750329 -0.1101819306 7.4824567470 H -20.7324354657 1.6250730905 7.4051106255 H -21.1545564323 0.6988247777 8.8074334699 23 # ORCA AIMD Position Step 821, t=821.00 fs, E_Pot=-756.28952698 Hartree Al -0.1720755673 0.6473340132 -1.4181162607 O -0.6569788225 2.5010397384 -0.9568011433 H -0.1011856903 3.2358559702 -0.6122030295 H -1.5198174441 2.5372817918 -0.5086796150 O 1.7092469146 1.3192070949 -1.5065425016 H 2.0504393529 1.7710071576 -2.3068860924 H 2.3438114420 1.4371829469 -0.7737709452 O -1.7542047687 0.0721853949 -1.0588979527 H -2.6109025392 0.0993693762 -1.5039809131 H -21.9982202858 0.4488872984 7.3858763322 O 0.3074242227 -1.0974739481 -2.1024892148 H 1.1407990345 -1.5708489651 -2.3295450925 H -0.4184909642 -1.7480374956 -1.9719653121 O -0.2909617280 1.2266273748 -3.3253696912 H -0.3562916459 0.6021147629 -4.0841896640 H -0.7320317222 2.0718229058 -3.5703056037 O 0.1980608931 0.2186858827 0.4828649443 H 0.7976485243 -0.4206008735 0.9292625243 H -0.7357010809 -0.0709244588 0.6948804528 N -21.0478428864 0.6671940341 7.7742294372 H -20.3845187781 -0.1078876095 7.4978796479 H -20.7506107355 1.6351977431 7.4192827147 H -21.1757432987 0.6976880893 8.8209968098 23 # ORCA AIMD Position Step 822, t=822.00 fs, E_Pot=-756.28988689 Hartree Al -0.1688429943 0.6485394152 -1.4194729969 O -0.6544109568 2.4985376043 -0.9598766185 H -0.1065798562 3.2315260600 -0.6086371608 H -1.5226403780 2.5358056050 -0.5063168944 O 1.7146891965 1.3174562279 -1.5074743504 H 2.0513882337 1.7694237856 -2.3128171293 H 2.3569901566 1.4360547862 -0.7797904414 O -1.7523602840 0.0733690754 -1.0609995566 H -2.6030767230 0.1087563094 -1.5110373275 H -22.0047254040 0.4387340769 7.4069357517 O 0.3103502848 -1.0953105702 -2.1050438717 H 1.1415907454 -1.5706729871 -2.3244403182 H -0.4193659660 -1.7463845696 -1.9711980321 O -0.2886459444 1.2252781006 -3.3259021165 H -0.3508882462 0.6046522971 -4.0838528442 H -0.7231693723 2.0725964940 -3.5701981376 O 0.2038830463 0.2183976619 0.4812520540 H 0.7968759382 -0.4110818148 0.9403374337 H -0.7334187075 -0.0585413933 0.6972496735 N -21.0742680480 0.6672342332 7.7839278327 H -20.4247359780 -0.0993818633 7.5149751308 H -20.7699538280 1.6341813548 7.4367885315 H -21.1936517567 0.6964790898 8.8299471125 23 # ORCA AIMD Position Step 823, t=823.00 fs, E_Pot=-756.28971631 Hartree Al -0.1654638761 0.6498440626 -1.4208488590 O -0.6517964603 2.4960727418 -0.9629760517 H -0.1112793064 3.2280911779 -0.6047953766 H -1.5276393034 2.5346929504 -0.5035988164 O 1.7198508272 1.3155918708 -1.5086034061 H 2.0537332706 1.7674448070 -2.3182189344 H 2.3717756062 1.4352322291 -0.7847248295 O -1.7506098188 0.0745007417 -1.0629406366 H -2.5988531104 0.1178016840 -1.5189544065 H -22.0149210769 0.4287611604 7.4245962265 O 0.3134437656 -1.0933115392 -2.1076642843 H 1.1423824144 -1.5706966780 -2.3192616852 H -0.4198357639 -1.7441619339 -1.9705415671 O -0.2862219553 1.2240220045 -3.3262797752 H -0.3460966392 0.6074158516 -4.0839343392 H -0.7146234401 2.0727269326 -3.5710584596 O 0.2094462142 0.2180886316 0.4796065800 H 0.7974991657 -0.4020148380 0.9515982677 H -0.7290817617 -0.0456718862 0.7001323711 N -21.1006353895 0.6678872377 7.7939589143 H -20.4631189467 -0.0887100635 7.5321297007 H -20.7909254491 1.6223345754 7.4568616750 H -21.2087011837 0.6952396979 8.8349671094 23 # ORCA AIMD Position Step 824, t=824.00 fs, E_Pot=-756.28937280 Hartree Al -0.1619358955 0.6512298009 -1.4222386462 O -0.6494085916 2.4936465798 -0.9659800725 H -0.1143122034 3.2263186692 -0.6004769354 H -1.5313858771 2.5334363244 -0.5025897676 O 1.7248259522 1.3136663073 -1.5099206943 H 2.0571025505 1.7645778770 -2.3222432920 H 2.3869748659 1.4344430901 -0.7896820780 O -1.7489583976 0.0755856783 -1.0647337838 H -2.5978811117 0.1264739510 -1.5275241611 H -22.0347092066 0.4185039269 7.4366713557 O 0.3165803417 -1.0914941975 -2.1103222738 H 1.1441898254 -1.5714696501 -2.3142637754 H -0.4190095312 -1.7405724190 -1.9701617866 O -0.2836695943 1.2228885605 -3.3264416194 H -0.3419544930 0.6095084476 -4.0853896702 H -0.7066525962 2.0727441069 -3.5730050391 O 0.2147116860 0.2178322119 0.4778871381 H 0.8002575140 -0.3942100298 0.9635370296 H -0.7230216215 -0.0326547720 0.7036764537 N -21.1268343486 0.6692545701 7.8045859914 H -20.4951018817 -0.0805470837 7.5475697532 H -20.8130243554 1.6033126556 7.4776263329 H -21.2216695660 0.6940426417 8.8382675307 23 # ORCA AIMD Position Step 825, t=825.00 fs, E_Pot=-756.28931932 Hartree Al -0.1582621666 0.6526778083 -1.4236380442 O -0.6474156402 2.4913075142 -0.9687799124 H -0.1153976256 3.2261416280 -0.5958561330 H -1.5314211390 2.5316121348 -0.5048108356 O 1.7297166045 1.3117208142 -1.5113787769 H 2.0612432250 1.7605685082 -2.3245392744 H 2.4011867058 1.4333517131 -0.7958688809 O -1.7474945488 0.0766346900 -1.0664394022 H -2.5983891715 0.1346712173 -1.5358022075 H -22.0657314854 0.4082975905 7.4428140621 O 0.3197025162 -1.0898552801 -2.1130041933 H 1.1475757821 -1.5732936814 -2.3095743285 H -0.4166104749 -1.7353815620 -1.9701156877 O -0.2809784458 1.2218866626 -3.3263748586 H -0.3384230104 0.6104839014 -4.0885419373 H -0.6994204284 2.0730483293 -3.5760465363 O 0.2197315304 0.2176568918 0.4760840006 H 0.8050797028 -0.3876266030 0.9760286310 H -0.7161515722 -0.0199652701 0.7081721426 N -21.1529904786 0.6710633486 7.8158952340 H -20.5178351349 -0.0780082457 7.5601042840 H -20.8348369278 1.5836060304 7.4963523263 H -21.2335613630 0.6929682486 8.8429755568 23 # ORCA AIMD Position Step 826, t=826.00 fs, E_Pot=-756.28947656 Hartree Al -0.1544525284 0.6541674794 -1.4250426878 O -0.6458244599 2.4891473959 -0.9713057385 H -0.1149458072 3.2266549470 -0.5915061454 H -1.5271688091 2.5289511832 -0.5107437860 O 1.7345911176 1.3097741489 -1.5129193937 H 2.0660829303 1.7554928176 -2.3254292358 H 2.4133720484 1.4316626297 -0.8039656137 O -1.7463258944 0.0776629174 -1.0681331180 H -2.5982032688 0.1422460411 -1.5426218072 H -22.1045226383 0.3995618390 7.4448033691 O 0.3228434694 -1.0883757018 -2.1157154522 H 1.1523677619 -1.5760579973 -2.3051399658 H -0.4130887725 -1.7290212815 -1.9703247085 O -0.2781533672 1.2210048782 -3.3261291399 H -0.3353872639 0.6105248300 -4.0928742295 H -0.6929221599 2.0737304500 -3.5800500021 O 0.2246198900 0.2175437347 0.4742253341 H 0.8111379347 -0.3814506260 0.9883092236 H -0.7095913750 -0.0080913946 0.7139501519 N -21.1793818587 0.6726564855 7.8277584945 H -20.5317465201 -0.0808878771 7.5697094434 H -20.8545437535 1.5706544265 7.5101546632 H -21.2454131851 0.6920815041 8.8520210005 23 # ORCA AIMD Position Step 827, t=827.00 fs, E_Pot=-756.28970231 Hartree Al -0.1505230468 0.6556760614 -1.4264472015 O -0.6444887124 2.4872704431 -0.9735469298 H -0.1137351589 3.2265661980 -0.5881834149 H -1.5201307391 2.5253682774 -0.5197230020 O 1.7394617139 1.3078215398 -1.5145024949 H 2.0716979143 1.7497015925 -2.3258065045 H 2.4232383023 1.4291928035 -0.8137659093 O -1.7455093258 0.0786866775 -1.0698692031 H -2.5958459554 0.1490709582 -1.5471833456 H -22.1449027679 0.3942002069 7.4455726983 O 0.3261092806 -1.0870281465 -2.1184761974 H 1.1577486333 -1.5792871959 -2.3007655999 H -0.4094316752 -1.7224173346 -1.9706044808 O -0.2752133232 1.2202235910 -3.3258021021 H -0.3326802526 0.6102715557 -4.0972478123 H -0.6869829095 2.0745466074 -3.5847461303 O 0.2294924334 0.2174478315 0.4723635059 H 0.8173041798 -0.3745705670 0.9993139173 H -0.7041609606 0.0026079821 0.7212300858 N -21.2062137718 0.6733203669 7.8399109418 H -20.5402829714 -0.0859672372 7.5774375661 H -20.8711153382 1.5692016002 7.5172978397 H -21.2581073348 0.6914324843 8.8668213194 23 # ORCA AIMD Position Step 828, t=828.00 fs, E_Pot=-756.28975362 Hartree Al -0.1464980603 0.6571775562 -1.4278441558 O -0.6431671353 2.4857539111 -0.9755569037 H -0.1124694810 3.2248322448 -0.5864968630 H -1.5133914995 2.5209401283 -0.5301979960 O 1.7442873379 1.3058443569 -1.5161275686 H 2.0782036840 1.7436418935 -2.3267889614 H 2.4313083323 1.4258926924 -0.8241871945 O -1.7450094205 0.0797218622 -1.0716603108 H -2.5911387558 0.1550953304 -1.5493919549 H -22.1811290229 0.3937085793 7.4479255121 O 0.3296251884 -1.0857864525 -2.1213095197 H 1.1626814577 -1.5823834375 -2.2962261045 H -0.4067222223 -1.7165853743 -1.9707442058 O -0.2721838841 1.2195312924 -3.3255042270 H -0.3301230885 0.6104189529 -4.1004142970 H -0.6813337591 2.0750616652 -3.5897778542 O 0.2344066726 0.2173286533 0.4705528413 H 0.8227220571 -0.3661476164 1.0081583908 H -0.6999904611 0.0119937639 0.7299745138 N -21.2334485852 0.6727134399 7.8520673782 H -20.5481090759 -0.0890590540 7.5847560508 H -20.8854616956 1.5782515982 7.5183324412 H -21.2722876594 0.6910802641 8.8864970421 23 # ORCA AIMD Position Step 829, t=829.00 fs, E_Pot=-756.28947755 Hartree Al -0.1424008803 0.6586478351 -1.4292251769 O -0.6416200133 2.4846204589 -0.9774287777 H -0.1114836922 3.2210981202 -0.5866552878 H -1.5103791791 2.5158560978 -0.5403944845 O 1.7489998779 1.3038260868 -1.5178393598 H 2.0856142740 1.7376245417 -2.3292553469 H 2.4386494370 1.4218096742 -0.8336504260 O -1.7446993340 0.0807771137 -1.0734693131 H -2.5853501328 0.1603919982 -1.5499666306 H -22.2096905685 0.3986659115 7.4537594075 O 0.3334717188 -1.0846363918 -2.1242285337 H 1.1663851472 -1.5849037615 -2.2913621396 H -0.4056081431 -1.7121675543 -1.9706176716 O -0.2690886283 1.2189336773 -3.3253212628 H -0.3275602716 0.6113244698 -4.1015301648 H -0.6757192210 2.0748848630 -3.5947758275 O 0.2393320371 0.2171702737 0.4688278763 H 0.8271876350 -0.3559606935 1.0145011365 H -0.6964316942 0.0201601010 0.7398720154 N -21.2608184158 0.6709806880 7.8640201824 H -20.5593456844 -0.0869112633 7.5929059604 H -20.9002600819 1.5918775143 7.5158748857 H -21.2883973345 0.6911059691 8.9081815572 23 # ORCA AIMD Position Step 830, t=830.00 fs, E_Pot=-756.28926638 Hartree Al -0.1382558577 0.6600643025 -1.4305812527 O -0.6397237595 2.4838311940 -0.9792500088 H -0.1106058137 3.2159030370 -0.5883425762 H -1.5131670987 2.5103316714 -0.5491715744 O 1.7535447508 1.3017668640 -1.5197126773 H 2.0937448474 1.7316626074 -2.3334806094 H 2.4463360423 1.4170152433 -0.8406900211 O -1.7443986746 0.0818567321 -1.0752305490 H -2.5805708468 0.1651178756 -1.5501030680 H -22.2299497987 0.4086121084 7.4637386321 O 0.3376415974 -1.0835819726 -2.1272274398 H 1.1686896495 -1.5867648373 -2.2861529863 H -0.4059541985 -1.7091229408 -1.9702575024 O -0.2659405980 1.2184545747 -3.3252904289 H -0.3248859783 0.6127890120 -4.1004617095 H -0.6699994385 2.0738744861 -3.5994328628 O 0.2441626553 0.2169929703 0.4671926105 H 0.8312635018 -0.3444986457 1.0186725443 H -0.6923619810 0.0273357387 0.7503949219 N -21.2879457235 0.6685669213 7.8756980040 H -20.5765452728 -0.0781862730 7.6025379610 H -20.9186085561 1.6029261960 7.5132577474 H -21.3067677174 0.6916036320 8.9282620862 23 # ORCA AIMD Position Step 831, t=831.00 fs, E_Pot=-756.28944306 Hartree Al -0.1340878724 0.6614083049 -1.4319031909 O -0.6375423222 2.4832992975 -0.9810602109 H -0.1092811837 3.2105011142 -0.5908023572 H -1.5212171626 2.5045695988 -0.5566074638 O 1.7579177318 1.2996895307 -1.5218173446 H 2.1022129099 1.7254599813 -2.3390434862 H 2.4548381518 1.4115240850 -0.8445960529 O -1.7439426254 0.0829640108 -1.0768847255 H -2.5786652611 0.1694261947 -1.5508977705 H -22.2441476225 0.4221424794 7.4772276659 O 0.3420382891 -1.0826406468 -2.1302814189 H 1.1701039142 -1.5882821222 -2.2807178038 H -0.4068992753 -1.7067837232 -1.9698509322 O -0.2627393225 1.2181281271 -3.3253967007 H -0.3220523145 0.6140808631 -4.0977935721 H -0.6642014220 2.0722373317 -3.6035540875 O 0.2487617414 0.2168468544 0.4656221649 H 0.8360660405 -0.3327445643 1.0215136399 H -0.6867012901 0.0337530238 0.7609640231 N -21.3144517096 0.6660063224 7.8871665374 H -20.6002761932 -0.0637152810 7.6135769905 H -20.9427807406 1.6061228171 7.5132811333 H -21.3276555923 0.6926606890 8.9437697190 23 # ORCA AIMD Position Step 832, t=832.00 fs, E_Pot=-756.28976998 Hartree Al -0.1299219282 0.6626647901 -1.4331827841 O -0.6352933221 2.4829201638 -0.9828452549 H -0.1068776913 3.2063946622 -0.5930867091 H -1.5316151005 2.4987698591 -0.5638373681 O 1.7621755648 1.2976339889 -1.5241825366 H 2.1105611304 1.7185512705 -2.3450741715 H 2.4637213239 1.4052558172 -0.8457228516 O -1.7432493824 0.0841052649 -1.0784133363 H -2.5802586877 0.1733729059 -1.5527808512 H -22.2568809468 0.4371777778 7.4924758271 O 0.3465155675 -1.0818300713 -2.1333564217 H 1.1715758794 -1.5900357945 -2.2752344574 H -0.4072555076 -1.7041954796 -1.9696581074 O -0.2594731862 1.2179863119 -3.3255886035 H -0.3190623716 0.6141827294 -4.0945512813 H -0.6584974963 2.0704812536 -3.6070829850 O 0.2530183990 0.2167882866 0.4640751300 H 0.8428168495 -0.3217208505 1.0240014984 H -0.6788790228 0.0395630278 0.7711540387 N -21.3400321176 0.6638022049 7.8985911212 H -20.6290786245 -0.0463271935 7.6252330346 H -20.9736798612 1.5993007521 7.5176216921 H -21.3512091298 0.6943584307 8.9532534983 23 # ORCA AIMD Position Step 833, t=833.00 fs, E_Pot=-756.28990948 Hartree Al -0.1257828400 0.6638235402 -1.4344137617 O -0.6332205018 2.4826131028 -0.9845617451 H -0.1031630719 3.2046209467 -0.5944672727 H -1.5406284942 2.4931796945 -0.5722526590 O 1.7664140852 1.2956386153 -1.5267846590 H 2.1184217127 1.7105361836 -2.3506744403 H 2.4718291816 1.3980843658 -0.8452711709 O -1.7423469316 0.0852951184 -1.0798553320 H -2.5842738725 0.1768487530 -1.5552573146 H -22.2737378740 0.4514029274 7.5072065343 O 0.3509434507 -1.0811571624 -2.1364216595 H 1.1740270756 -1.5925822032 -2.2698714582 H -0.4060786897 -1.7006141695 -1.9698969334 O -0.2561245330 1.2180441216 -3.3258123927 H -0.3159435165 0.6122241516 -4.0916956777 H -0.6531338363 2.0692220994 -3.6100661666 O 0.2569043211 0.2168543187 0.4625231432 H 0.8522481268 -0.3120026773 1.0266915645 H -0.6691323229 0.0447519338 0.7808069104 N -21.3645496215 0.6623364276 7.9101646433 H -20.6598037747 -0.0303752265 7.6361468994 H -21.0106766974 1.5837559288 7.5265875402 H -21.3774427745 0.6967637521 8.9573236618 23 # ORCA AIMD Position Step 834, t=834.00 fs, E_Pot=-756.28984630 Hartree Al -0.1216952926 0.6648777095 -1.4355919222 O -0.6314716394 2.4823525330 -0.9861652339 H -0.0985865538 3.2052874114 -0.5947149851 H -1.5453620175 2.4880882505 -0.5827706701 O 1.7707234996 1.2937237440 -1.5295606361 H 2.1256607339 1.7012525806 -2.3553142615 H 2.4778754004 1.3899217234 -0.8446910577 O -1.7413326292 0.0865535142 -1.0812861329 H -2.5885605127 0.1796380698 -1.5572510730 H -22.2989069644 0.4629144387 7.5196866406 O 0.3552621474 -1.0806154903 -2.1394615126 H 1.1779060835 -1.5961831817 -2.2647020723 H -0.4030537832 -1.6958207989 -1.9706543216 O -0.2526774972 1.2182910501 -3.3260446088 H -0.3127229007 0.6078850897 -4.0896425652 H -0.6483117991 2.0689136311 -3.6126023115 O 0.2604921060 0.2170438476 0.4609668423 H 0.8642485064 -0.3034290819 1.0294060392 H -0.6584227990 0.0491681495 0.7900668977 N -21.3881308343 0.6617482301 7.9220176146 H -20.6886972698 -0.0205334162 7.6448183709 H -21.0517016982 1.5640779718 7.5390695292 H -21.4062059370 0.6999299660 8.9584972683 23 # ORCA AIMD Position Step 835, t=835.00 fs, E_Pot=-756.28971019 Hartree Al -0.1176829385 0.6658225551 -1.4367148681 O -0.6300350672 2.4821717701 -0.9876322096 H -0.0942484284 3.2075500765 -0.5941407762 H -1.5448125998 2.4838036044 -0.5954340794 O 1.7751454251 1.2918821940 -1.5324347569 H 2.1324371800 1.6908509635 -2.3590359274 H 2.4810593068 1.3807932718 -0.8450529432 O -1.7403014559 0.0878993993 -1.0827789959 H -2.5910195600 0.1815326038 -1.5577244231 H -22.3328786224 0.4707302052 7.5297458525 O 0.3595052247 -1.0801889916 -2.1424789120 H 1.1829465838 -1.6006499787 -2.2596829872 H -0.3986214803 -1.6902236915 -1.9718547370 O -0.2491244336 1.2186930830 -3.3263080167 H -0.3094143809 0.6015748871 -4.0880620139 H -0.6440990429 2.0696403418 -3.6147831080 O 0.2639291101 0.2173219105 0.4594362852 H 0.8779213325 -0.2952244406 1.0313081552 H -0.6480864765 0.0525830393 0.7992803819 N -21.4111745976 0.6618156320 7.9341282295 H -20.7132361334 -0.0199280384 7.6503275433 H -21.0935875397 1.5474502669 7.5526868578 H -21.4371935213 0.7038663755 8.9605645523 23 # ORCA AIMD Position Step 836, t=836.00 fs, E_Pot=-756.28976066 Hartree Al -0.1137688804 0.6666538204 -1.4377810558 O -0.6287471003 2.4821355182 -0.9889769776 H -0.0915021821 3.2101022559 -0.5933492657 H -1.5401585473 2.4806121312 -0.6093805664 O 1.7796512135 1.2900814378 -1.5353467131 H 2.1391593061 1.6797394069 -2.3623998711 H 2.4814411667 1.3708640843 -0.8466522048 O -1.7392841164 0.0893450629 -1.0843725299 H -2.5905659344 0.1824329193 -1.5561980499 H -22.3722393533 0.4748174215 7.5388446087 O 0.3637785956 -1.0798565887 -2.1454901032 H 1.1883107552 -1.6054253356 -2.2546963181 H -0.3937952267 -1.6846971540 -1.9732949840 O -0.2454675275 1.2192062497 -3.3266600862 H -0.3060282563 0.5942696718 -4.0860861070 H -0.6404042763 2.0710665176 -3.6166625921 O 0.2673732509 0.2176409254 0.4579746787 H 0.8920336296 -0.2864293846 1.0313431147 H -0.6392768218 0.0547897926 0.8087869107 N -21.4341823768 0.6620059038 7.9463060434 H -20.7336753635 -0.0285427993 7.6529846485 H -21.1330137298 1.5413791329 7.5646056386 H -21.4699721168 0.7084854050 8.9672595249 23 # ORCA AIMD Position Step 837, t=837.00 fs, E_Pot=-756.29019854 Hartree Al -0.1099774004 0.6673663252 -1.4387882693 O -0.6273523966 2.4822998604 -0.9902575208 H -0.0914177696 3.2118582720 -0.5928759997 H -1.5343365998 2.4787320691 -0.6231104217 O 1.7841476286 1.2882758634 -1.5382732506 H 2.1463477740 1.6684237532 -2.3661910945 H 2.4799716248 1.3604135336 -0.8489503262 O -1.7382196588 0.0908940361 -1.0860575374 H -2.5875421115 0.1823900095 -1.5529614010 H -22.4116953119 0.4757134733 7.5491493615 O 0.3682047256 -1.0795981318 -2.1485134758 H 1.1930241887 -1.6098508326 -2.2496252590 H -0.3897208236 -1.6802069416 -1.9747361332 O -0.2417148723 1.2197938674 -3.3271617939 H -0.3025957686 0.5871007211 -4.0827936276 H -0.6370319336 2.0725753187 -3.6182711210 O 0.2709231646 0.2179643383 0.4566187270 H 0.9055801094 -0.2763712265 1.0287670523 H -0.6324352157 0.0556986144 0.8186829705 N -21.4575130930 0.6617947107 7.9582599972 H -20.7528902811 -0.0432626075 7.6543297024 H -21.1679653547 1.5497365140 7.5731914176 H -21.5039784627 0.7135486921 8.9805503206 23 # ORCA AIMD Position Step 838, t=838.00 fs, E_Pot=-756.29059160 Hartree Al -0.1063303299 0.6679555066 -1.4397341913 O -0.6256017464 2.4826814785 -0.9915592645 H -0.0943895917 3.2124542699 -0.5929099276 H -1.5308822108 2.4782826486 -0.6350299547 O 1.7885077687 1.2864232215 -1.5412358319 H 2.1544543378 1.6573107907 -2.3710115830 H 2.4781765714 1.3497738346 -0.8508559753 O -1.7369687757 0.0925401493 -1.0877808310 H -2.5835913503 0.1815875548 -1.5489924911 H -22.4464337782 0.4741108689 7.5624861931 O 0.3728594703 -1.0794027748 -2.1515573456 H 1.1964278810 -1.6134535859 -2.2444126170 H -0.3871417579 -1.6773740034 -1.9760283984 O -0.2378742376 1.2204376047 -3.3278455700 H -0.2991885981 0.5809287601 -4.0776733589 H -0.6337784488 2.0735150161 -3.6196576136 O 0.2745791550 0.2182811342 0.4553846601 H 0.9181762915 -0.2649394476 1.0234836169 H -0.6270819132 0.0553744384 0.8287118937 N -21.4812721212 0.6610116870 7.9697072300 H -20.7746911656 -0.0595124212 7.6564541853 H -21.1985842585 1.5700319215 7.5792568459 H -21.5384907227 0.7186474230 8.9995848574 23 # ORCA AIMD Position Step 839, t=839.00 fs, E_Pot=-756.29051212 Hartree Al -0.1028445521 0.6684200664 -1.4406161476 O -0.6233722817 2.4832445694 -0.9929582736 H -0.0999917812 3.2124450305 -0.5931813527 H -1.5321362956 2.4792675741 -0.6441767388 O 1.7926212353 1.2844984086 -1.5442873075 H 2.1636999673 1.6465500807 -2.3769187289 H 2.4775453516 1.3392504165 -0.8513159520 O -1.7353652320 0.0942713364 -1.0894712464 H -2.5808937215 0.1802568741 -1.5455383149 H -22.4736305633 0.4705899825 7.5797208222 O 0.3777296306 -1.0792748746 -2.1546135689 H 1.1984931467 -1.6161498654 -2.2390879352 H -0.3860143342 -1.6761668532 -1.9771990902 O -0.2339448776 1.2211395810 -3.3286951312 H -0.2959268114 0.5760423952 -4.0709112683 H -0.6305395900 2.0734650711 -3.6209385610 O 0.2782504832 0.2186101731 0.4542593924 H 0.9301920712 -0.2526223082 1.0161228340 H -0.6220428766 0.0540024075 0.8383299150 N -21.5053825460 0.6598875614 7.9804945767 H -20.8020539110 -0.0731460869 7.6611999211 H -21.2265637899 1.5948703777 7.5855087301 H -21.5726369102 0.7232446744 9.0210346687 23 # ORCA AIMD Position Step 840, t=840.00 fs, E_Pot=-756.29025402 Hartree Al -0.0995335296 0.6687611940 -1.4414320576 O -0.6207398783 2.4839139617 -0.9944877034 H -0.1071359495 3.2131233363 -0.5930450276 H -1.5379221176 2.4815669035 -0.6506792402 O 1.7964393134 1.2824976318 -1.5474774140 H 2.1740292849 1.6360160419 -2.3833596965 H 2.4788927462 1.3290648004 -0.8499454142 O -1.7332897484 0.0960783553 -1.0910801932 H -2.5809667214 0.1785521022 -1.5434742349 H -22.4930126562 0.4654928292 7.6005838546 O 0.3827158846 -1.0792311380 -2.1576598524 H 1.1998368923 -1.6182654246 -2.2337497267 H -0.3855399317 -1.6759300854 -1.9784464704 O -0.2299133163 1.2219160292 -3.3296467239 H -0.2929682653 0.5721261850 -4.0633546557 H -0.6273636180 2.0723750482 -3.6223201027 O 0.2818056541 0.2189925236 0.4532020945 H 0.9425436412 -0.2402887360 1.0078091665 H -0.6160152338 0.0517903306 0.8469363232 N -21.5297093598 0.6588433337 7.9906625383 H -20.8361724233 -0.0816039270 7.6696580488 H -21.2538241208 1.6160723837 7.5947996347 H -21.6054934951 0.7267679445 9.0406808968 23 # ORCA AIMD Position Step 841, t=841.00 fs, E_Pot=-756.29027814 Hartree Al -0.0964054445 0.6689843129 -1.4421813912 O -0.6179416409 2.4846116833 -0.9961261767 H -0.1145492247 3.2159136644 -0.5917973478 H -1.5456717393 2.4849531069 -0.6556192777 O 1.7999909451 1.2804323534 -1.5508171335 H 2.1851763474 1.6254184912 -2.3893976034 H 2.4820234860 1.3193472478 -0.8473602598 O -1.7307285920 0.0979574215 -1.0926084090 H -2.5837943832 0.1764777496 -1.5428617171 H -22.5068317203 0.4588826440 7.6237591738 O 0.3876751866 -1.0792908620 -2.1606676021 H 1.2014339592 -1.6203596628 -2.2285209233 H -0.3845694742 -1.6757247941 -1.9800513307 O -0.2257559640 1.2227840332 -3.3306098354 H -0.2904829475 0.5684763115 -4.0562122990 H -0.6244471639 2.0705622018 -3.6240792548 O 0.2851393257 0.2194728380 0.4521583791 H 0.9561916936 -0.2288009943 0.9997014678 H -0.6081462296 0.0488668878 0.8541438764 N -21.5541242003 0.6582982936 8.0004181367 H -20.8762138259 -0.0843351841 7.6819845621 H -21.2816600969 1.6276951370 7.6088775543 H -21.6362245132 0.7287191389 9.0551004433 23 # ORCA AIMD Position Step 842, t=842.00 fs, E_Pot=-756.29064142 Hartree Al -0.0934638797 0.6690994817 -1.4428655744 O -0.6152526786 2.4853030144 -0.9978092556 H -0.1213208441 3.2216253534 -0.5890809547 H -1.5518478963 2.4891089653 -0.6604286272 O 1.8033608499 1.2783168966 -1.5542667604 H 2.1967964660 1.6144782088 -2.3941126520 H 2.4859333458 1.3101764439 -0.8449499672 O -1.7277757114 0.0999073306 -1.0941037731 H -2.5878267552 0.1739138501 -1.5429735181 H -22.5194077405 0.4505715303 7.6471503973 O 0.3924795117 -1.0794671802 -2.1636112414 H 1.2041869997 -1.6229493410 -2.2235100493 H -0.3821255736 -1.6747575581 -1.9822573606 O -0.2214474789 1.2237467266 -3.3314999876 H -0.2886138274 0.5644043166 -4.0505818597 H -0.6220567591 2.0685380397 -3.6264988672 O 0.2882282895 0.2200789559 0.4510808453 H 0.9715524176 -0.2186289085 0.9925057702 H -0.5983544381 0.0452214066 0.8599422304 N -21.5785286045 0.6585851489 8.0100614634 H -20.9194272894 -0.0828218340 7.6973975268 H -21.3105061216 1.6271115214 7.6280128205 H -21.6642048434 0.7287720381 9.0627358233 23 # ORCA AIMD Position Step 843, t=843.00 fs, E_Pot=-756.29104627 Hartree Al -0.0907125225 0.6691177127 -1.4434870146 O -0.6128518229 2.4860304475 -0.9994510046 H -0.1272755288 3.2299164737 -0.5851763263 H -1.5537218996 2.4936563642 -0.6662356815 O 1.8066421173 1.2761590458 -1.5577513477 H 2.2086294511 1.6030587863 -2.3970090576 H 2.4894010311 1.3016048460 -0.8442263957 O -1.7245754350 0.1019280241 -1.0956368418 H -2.5907777786 0.1706978727 -1.5427102342 H -22.5357292495 0.4403162638 7.6685085881 O 0.3970731383 -1.0797641971 -2.1664785511 H 1.2084765664 -1.6262212424 -2.2187625309 H -0.3778567681 -1.6727323279 -1.9851613631 O -0.2169695779 1.2247838533 -3.3322740564 H -0.2874414384 0.5596520444 -4.0469777720 H -0.6204183027 2.0667550782 -3.6297859618 O 0.2911565004 0.2208096264 0.4499442577 H 0.9881473441 -0.2096307917 0.9861990719 H -0.5873730189 0.0406858792 0.8647366673 N -21.6029053773 0.6598760159 8.0198925532 H -20.9617327244 -0.0801211379 7.7143966222 H -21.3399171576 1.6153269357 7.6509824717 H -21.6891198265 0.7268307462 9.0643502264 23 # ORCA AIMD Position Step 844, t=844.00 fs, E_Pot=-756.29110127 Hartree Al -0.0881528989 0.6690509215 -1.4440496733 O -0.6107636015 2.4869053848 -1.0009682430 H -0.1328808724 3.2393605667 -0.5809743163 H -1.5503921479 2.4982093724 -0.6735055546 O 1.8098949504 1.2739531962 -1.5611913222 H 2.2205608699 1.5912351780 -2.3981900511 H 2.4915837054 1.2936863025 -0.8461729096 O -1.7212475329 0.1040141916 -1.0972627088 H -2.5908091808 0.1667369427 -1.5412140067 H -22.5593643596 0.4281948657 7.6862453228 O 0.4014924628 -1.0801779489 -2.1692712843 H 1.2139786478 -1.6299017550 -2.2142785892 H -0.3721601541 -1.6699604829 -1.9886867842 O -0.2123191291 1.2258534923 -3.3329463091 H -0.2869533810 0.5545867905 -4.0451558237 H -0.6196087339 2.0653884642 -3.6339917302 O 0.2940887019 0.2216413924 0.4487448867 H 1.0047349140 -0.2012108771 0.9801807166 H -0.5764511459 0.0349932045 0.8691963936 N -21.6273863187 0.6620737174 8.0301191614 H -20.9988741983 -0.0797564859 7.7312471769 H -21.3686070348 1.5969944003 7.6751797372 H -21.7110165792 0.7230386166 9.0629444797 23 # ORCA AIMD Position Step 845, t=845.00 fs, E_Pot=-756.29067665 Hartree Al -0.0857849533 0.6689100051 -1.4445580359 O -0.6088660563 2.4880634852 -1.0023091049 H -0.1387988616 3.2481171072 -0.5776028156 H -1.5431044045 2.5024204168 -0.6819606500 O 1.8131236402 1.2716828585 -1.5645327299 H 2.2326234775 1.5792529331 -2.3983203434 H 2.4923973128 1.2864656572 -0.8508186670 O -1.7178320760 0.1061550504 -1.0989973419 H -2.5873549289 0.1620479910 -1.5382632487 H -22.5906215722 0.4150023545 7.7000810668 O 0.4058461752 -1.0806961430 -2.1720022802 H 1.2198513090 -1.6333819190 -2.2100350419 H -0.3660301989 -1.6672368136 -1.9926183280 O -0.2075098570 1.2269081839 -3.3335795186 H -0.2870502831 0.5500467674 -4.0442898478 H -0.6195049474 2.0642409569 -3.6389755348 O 0.2972001620 0.2225441378 0.4474900780 H 1.0198660640 -0.1926655053 0.9736966736 H -0.5667761158 0.0278904044 0.8739633696 N -21.6522606385 0.6647049642 8.0407865679 H -21.0280959207 -0.0839316241 7.7467129252 H -21.3946365212 1.5797617610 7.6969855238 H -21.7302780830 0.7177330088 9.0630310294 23 # ORCA AIMD Position Step 846, t=846.00 fs, E_Pot=-756.29037778 Hartree Al -0.0836035144 0.6687058318 -1.4450181569 O -0.6069482189 2.4896098538 -1.0034717086 H -0.1453874531 3.2547485139 -0.5759675363 H -1.5348292897 2.5060130968 -0.6907472997 O 1.8162805262 1.2693276883 -1.5677664355 H 2.2448967164 1.5674274684 -2.3983657930 H 2.4925586848 1.2799671001 -0.8571974769 O -1.7142757209 0.1083333949 -1.1008084734 H -2.5814129986 0.1567500572 -1.5344009072 H -22.6265300479 0.4022872933 7.7109870704 O 0.4102602494 -1.0813003235 -2.1746860519 H 1.2251647860 -1.6360038712 -2.2060225370 H -0.3606176017 -1.6654993401 -1.9967067982 O -0.2025692973 1.2279139002 -3.3342560036 H -0.2875727206 0.5469509849 -4.0433933834 H -0.6198084937 2.0628259346 -3.6444226510 O 0.3005985052 0.2234951409 0.4461889254 H 1.0325192243 -0.1835468115 0.9662908252 H -0.5588723286 0.0192840978 0.8793294351 N -21.6778548209 0.6670077899 8.0517802010 H -21.0493360443 -0.0921287378 7.7605862424 H -21.4160751343 1.5717084286 7.7128353518 H -21.7474807009 0.7113549869 9.0690690360 23 # ORCA AIMD Position Step 847, t=847.00 fs, E_Pot=-756.29088341 Hartree Al -0.0816047288 0.6684470909 -1.4454333669 O -0.6047962943 2.4915830685 -1.0045006088 H -0.1524270545 3.2587824440 -0.5764202476 H -1.5291657935 2.5087694879 -0.6988255672 O 1.8192921526 1.2668746622 -1.5709294430 H 2.2573621336 1.5559947690 -2.3991912811 H 2.4932715344 1.2741819253 -0.8637124170 O -1.7104591613 0.1105336029 -1.1026355784 H -2.5750053915 0.1509815537 -1.5306376203 H -22.6625955547 0.3918917555 7.7205229792 O 0.4148172628 -1.0819720712 -2.1773313040 H 1.2293479512 -1.6373658942 -2.2022501052 H -0.3567357520 -1.6654180918 -2.0007765516 O -0.1975282947 1.2288625294 -3.3350444285 H -0.2883593506 0.5458267241 -4.0417971584 H -0.6201837822 2.0606545478 -3.6499422619 O 0.3042788216 0.2244856650 0.4448479393 H 1.0425349923 -0.1738542691 0.9580646865 H -0.5523437270 0.0093175728 0.8850594060 N -21.7043412496 0.6683091508 8.0628948366 H -21.0649668273 -0.1013633350 7.7735616153 H -21.4321872012 1.5768983971 7.7209512127 H -21.7631877238 0.7043656135 9.0834787961 23 # ORCA AIMD Position Step 848, t=848.00 fs, E_Pot=-756.29160571 Hartree Al -0.0797793596 0.6681442737 -1.4458078181 O -0.6023058109 2.4939416457 -1.0054595715 H -0.1590795924 3.2609001421 -0.5786440064 H -1.5286021461 2.5105181588 -0.7055148223 O 1.8221037937 1.2643237984 -1.5740818297 H 2.2697602211 1.5450372712 -2.4012394645 H 2.4956534773 1.2690808750 -0.8688005726 O -1.7062653248 0.1127383576 -1.1044117446 H -2.5703218273 0.1448559460 -1.5280436504 H -22.6948404230 0.3853531996 7.7301131706 O 0.4195094622 -1.0827016447 -2.1799318540 H 1.2324448236 -1.6374925105 -2.1987598901 H -0.3544138360 -1.6670630294 -2.0048262403 O -0.1924157392 1.2297702764 -3.3359768013 H -0.2892716604 0.5465849642 -4.0393887493 H -0.6203582600 2.0574638682 -3.6551460601 O 0.3081299778 0.2255201905 0.4434667029 H 1.0506575675 -0.1640421738 0.9496838466 H -0.5460615396 -0.0016214081 0.8904712840 N -21.7316193762 0.6684057062 8.0739424404 H -21.0784326506 -0.1077788460 7.7866347576 H -21.4443462820 1.5922967757 7.7225402190 H -21.7778217503 0.6972323375 9.1051867081 23 # ORCA AIMD Position Step 849, t=849.00 fs, E_Pot=-756.29160602 Hartree Al -0.0781125853 0.6678103618 -1.4461462065 O -0.5995500158 2.4965827394 -1.0063985715 H -0.1641547508 3.2626540394 -0.5817975850 H -1.5331443216 2.5111285177 -0.7108923909 O 1.8247213063 1.2616876430 -1.5772709144 H 2.2815727070 1.5344552713 -2.4043999834 H 2.5001124592 1.2646250525 -0.8716619353 O -1.7016540510 0.1149328618 -1.1061011729 H -2.5685005997 0.1384074684 -1.5271626093 H -22.7210905127 0.3834730414 7.7406153755 O 0.4242413926 -1.0834903226 -2.1824697795 H 1.2350966869 -1.6368237780 -2.1956044067 H -0.3528839292 -1.6698886585 -2.0090261185 O -0.1872485402 1.2306680250 -3.3370435098 H -0.2902179742 0.5485067264 -4.0366272603 H -0.6202231165 2.0533926428 -3.6597364805 O 0.3119929528 0.2266111450 0.4420359433 H 1.0582132554 -0.1548061882 0.9421187348 H -0.5387383349 -0.0130344768 0.8947425139 N -21.7593671065 0.6675546306 8.0848528378 H -21.0928822169 -0.1083092929 7.8005345703 H -21.4555067952 1.6099778363 7.7209696884 H -21.7917445591 0.6904413677 9.1301323436 23 # ORCA AIMD Position Step 850, t=850.00 fs, E_Pot=-756.29104731 Hartree Al -0.0765831966 0.6674613058 -1.4464545761 O -0.5967491492 2.4993850880 -1.0073354563 H -0.1665675607 3.2657813337 -0.5848945750 H -1.5403276600 2.5105458405 -0.7157197412 O 1.8272242294 1.2589839702 -1.5805021849 H 2.2921325187 1.5240319662 -2.4081541586 H 2.5060636371 1.2607833132 -0.8726114240 O -1.6967017706 0.1171049147 -1.1077188541 H -2.5689582671 0.1316022951 -1.5277095529 H -22.7414489141 0.3861663818 7.7521545257 O 0.4288743469 -1.0843457908 -2.1849238330 H 1.2382557783 -1.6360194126 -2.1928277185 H -0.3509518554 -1.6730234160 -2.0136313225 O -0.1820276147 1.2315859162 -3.3382067810 H -0.2911457917 0.5505008467 -4.0343033626 H -0.6198526676 2.0489751907 -3.6635425930 O 0.3157398973 0.2277692072 0.4405426325 H 1.0664948459 -0.1467519728 0.9362218851 H -0.5295237887 -0.0244874751 0.8972545992 N -21.7871726245 0.6662118293 8.0957053065 H -21.1103513098 -0.1015928974 7.8154350633 H -21.4688247928 1.6218310444 7.7199218010 H -21.8054088588 0.6844912621 9.1532442134 23 # ORCA AIMD Position Step 851, t=851.00 fs, E_Pot=-756.29077498 Hartree Al -0.0751638275 0.6671160398 -1.4467409471 O -0.5941538320 2.5022618662 -1.0082542179 H -0.1658368805 3.2713202855 -0.5872970833 H -1.5465841060 2.5088455271 -0.7209663794 O 1.8297381822 1.2562280157 -1.5837336912 H 2.3008084295 1.5135503641 -2.4118962733 H 2.5121735636 1.2575439813 -0.8728412991 O -1.6915783568 0.1192413339 -1.1093184702 H -2.5697486859 0.1243976567 -1.5287617772 H -22.7581918156 0.3925191980 7.7641330036 O 0.4332885791 -1.0852761199 -2.1872773687 H 1.2427282827 -1.6356466039 -2.1904567927 H -0.3475383427 -1.6756915408 -2.0188619056 O -0.1767440757 1.2325365820 -3.3394268802 H -0.2920061470 0.5515384637 -4.0331383549 H -0.6194449242 2.0449719865 -3.6664978024 O 0.3193387743 0.2289925321 0.4389813878 H 1.0761068091 -0.1400868117 0.9323193596 H -0.5183877973 -0.0357521976 0.8978324179 N -21.8146329781 0.6648323282 8.1066792191 H -21.1314118393 -0.0882402631 7.8308802884 H -21.4866396107 1.6225746230 7.7221385986 H -21.8194137434 0.6798643824 9.1704241788 23 # ORCA AIMD Position Step 852, t=852.00 fs, E_Pot=-756.29121855 Hartree Al -0.0738248949 0.6667946278 -1.4470145322 O -0.5919223700 2.5051964701 -1.0091155011 H -0.1623625046 3.2790182905 -0.5890440384 H -1.5489491939 2.5062558290 -0.7272897693 O 1.8323817508 1.2534275070 -1.5868949581 H 2.3071876771 1.5029039191 -2.4152672381 H 2.5169881143 1.2549152540 -0.8737564580 O -1.6864756172 0.1213263330 -1.1109604092 H -2.5686477025 0.1167916054 -1.5292729732 H -22.7750563334 0.4010313405 7.7754481710 O 0.4374356086 -1.0862857896 -2.1895232018 H 1.2487640426 -1.6359009185 -2.1885057154 H -0.3421398312 -1.6775636375 -2.0248026032 O -0.1713924804 1.2335050766 -3.3406899468 H -0.2927057528 0.5510893965 -4.0333932144 H -0.6191990803 2.0420893893 -3.6685727941 O 0.3228729526 0.2302629045 0.4373621340 H 1.0866563544 -0.1345103071 0.9300514082 H -0.5061644563 -0.0468585270 0.8967874636 N -21.8414230770 0.6637796210 8.1179734151 H -21.1551535211 -0.0706905510 7.8458450179 H -21.5100583846 1.6106634172 7.7289756603 H -21.8344430943 0.6769936922 9.1797260228 23 # ORCA AIMD Position Step 853, t=853.00 fs, E_Pot=-756.29193599 Hartree Al -0.0725339854 0.6665179651 -1.4472859836 O -0.5900598999 2.5082354410 -1.0098775303 H -0.1572944331 3.2874440630 -0.5907918016 H -1.5461835491 2.5031439081 -0.7347492207 O 1.8352187980 1.2505807287 -1.5899165247 H 2.3111792886 1.4921491197 -2.4183417177 H 2.5195659489 1.2529187232 -0.8763000236 O -1.6815342458 0.1233410002 -1.1126773713 H -2.5643267330 0.1088295571 -1.5286135782 H -22.7958737729 0.4100435955 7.7849588805 O 0.4413569124 -1.0873722911 -2.1916636633 H 1.2559136788 -1.6365092606 -2.1869891550 H -0.3350102651 -1.6788985453 -2.0313729301 O -0.1659828095 1.2344527345 -3.3420216785 H -0.2930798688 0.5493308618 -4.0347045036 H -0.6191811872 2.0407025997 -3.6697004670 O 0.3265035111 0.2315520954 0.4357067561 H 1.0970074658 -0.1293747818 0.9285712707 H -0.4942383990 -0.0580340973 0.8947622827 N -21.8673801058 0.6632542892 8.1297303295 H -21.1795024838 -0.0527070960 7.8589267734 H -21.5388167314 1.5883812067 7.7402842504 H -21.8511490736 0.6762318071 9.1818111771 23 # ORCA AIMD Position Step 854, t=854.00 fs, E_Pot=-756.29200426 Hartree Al -0.0712634044 0.6663022174 -1.4475645589 O -0.5884205361 2.5114484246 -1.0105253513 H -0.1520509380 3.2947609523 -0.5933995721 H -1.5392131912 2.4999361385 -0.7427535020 O 1.8382347038 1.2476774124 -1.5927567955 H 2.3130253297 1.4814801658 -2.4216288750 H 2.5198612476 1.2515839787 -0.8805489918 O -1.6767993313 0.1252720499 -1.1144644581 H -2.5568399488 0.1005535693 -1.5267790945 H -22.8228449582 0.4182566302 7.7921152657 O 0.4451664849 -1.0885216878 -2.1937101134 H 1.2632640066 -1.6368878058 -2.1859248047 H -0.3270795384 -1.6804640731 -2.0383530752 O -0.1605399504 1.2353350019 -3.3434793501 H -0.2929240686 0.5470073142 -4.0362564307 H -0.6192662963 2.0407296971 -3.6697511245 O 0.3303974546 0.2328329238 0.4340413777 H 1.1059024832 -0.1239880462 0.9269564902 H -0.4839926364 -0.0695600954 0.8924104218 N -21.8925929287 0.6631923320 8.1419775123 H -21.2020247725 -0.0383784959 7.8687272237 H -21.5712267964 1.5617717801 7.7543329166 H -21.8700341267 0.6778137062 9.1798953476 23 # ORCA AIMD Position Step 855, t=855.00 fs, E_Pot=-756.29115627 Hartree Al -0.0699807152 0.6661628233 -1.4478608233 O -0.5867649534 2.5148752737 -1.0110896568 H -0.1477869438 3.2996077260 -0.5974695583 H -1.5307179490 2.4970708036 -0.7502438620 O 1.8413446552 1.2447013095 -1.5954198427 H 2.3131698099 1.4711530829 -2.4258457100 H 2.5187561446 1.2509493699 -0.8856846069 O -1.6722176582 0.1271102629 -1.1162721914 H -2.5478090625 0.0919565853 -1.5244688475 H -22.8553774293 0.4250807498 7.7974117254 O 0.4489957257 -1.0897100980 -2.1956761090 H 1.2698832790 -1.6364349831 -2.1853400322 H -0.3194967880 -1.6832012203 -2.0454934996 O -0.1550974454 1.2361216679 -3.3451254829 H -0.2920488815 0.5450492286 -4.0371657263 H -0.6191489260 2.0416797645 -3.6685467625 O 0.3346461788 0.2340840959 0.4323896390 H 1.1126254510 -0.1179203392 0.9246310332 H -0.4761485206 -0.0815332537 0.8900401227 N -21.9173882807 0.6632053652 8.1545977354 H -21.2212920043 -0.0305883045 7.8744422682 H -21.6044968370 1.5396268907 7.7680827318 H -21.8913862902 0.6818177609 9.1789630339 23 # ORCA AIMD Position Step 856, t=856.00 fs, E_Pot=-756.29059003 Hartree Al -0.0686575938 0.6661102848 -1.4481827794 O -0.5848449972 2.5184959771 -1.0116462643 H -0.1450287318 3.3016981239 -0.6030392329 H -1.5241315068 2.4949104160 -0.7560182604 O 1.8444252653 1.2416351539 -1.5979547166 H 2.3120820957 1.4613868380 -2.4315823217 H 2.5177305401 1.2510728001 -0.8903494870 O -1.6676807005 0.1288561404 -1.1180348452 H -2.5395353041 0.0829620875 -1.5226774039 H -22.8905291201 0.4305553914 7.8022494986 O 0.4529369546 -1.0909114841 -2.1975734188 H 1.2752570018 -1.6348183212 -2.1852589500 H -0.3131453607 -1.6878172500 -2.0526059803 O -0.1496827522 1.2368088640 -3.3469986005 H -0.2903567013 0.5441331394 -4.0369050449 H -0.6184811329 2.0429234727 -3.6659550486 O 0.3392294153 0.2352908139 0.4307707815 H 1.1173328996 -0.1111428765 0.9215762109 H -0.4704966543 -0.0937341405 0.8874334465 N -21.9421631778 0.6627154308 8.1673449702 H -21.2378445404 -0.0299255104 7.8763043752 H -21.6357195419 1.5306406607 7.7782599494 H -21.9152701009 0.6881286566 9.1841932773 23 # ORCA AIMD Position Step 857, t=857.00 fs, E_Pot=-756.29132013 Hartree Al -0.0672626521 0.6661543014 -1.4485387329 O -0.5825215458 2.5222151980 -1.0122905666 H -0.1435427599 3.3020021328 -0.6095024268 H -1.5219152434 2.4937454543 -0.7592114634 O 1.8473634604 1.2384682242 -1.6004310433 H 2.3100858260 1.4522936559 -2.4389849025 H 2.5182383541 1.2520340104 -0.8933121619 O -1.6631062090 0.1305106734 -1.1196942249 H -2.5339844947 0.0734631029 -1.5222412016 H -22.9245936329 0.4349907703 7.8083276879 O 0.4569937298 -1.0921101935 -2.1994043193 H 1.2795177004 -1.6321221568 -2.1856976424 H -0.3081544716 -1.6944055455 -2.0596513233 O -0.1443112488 1.2374176244 -3.3490911191 H -0.2878844735 0.5444295579 -4.0355228228 H -0.6170023332 2.0439416986 -3.6619656184 O 0.3440207806 0.2364427719 0.4291950390 H 1.1210139738 -0.1040109010 0.9183163262 H -0.4660257894 -0.1056298216 0.8839527678 N -21.9671233350 0.6613399462 8.1798949190 H -21.2541162364 -0.0346454073 7.8756118908 H -21.6636064211 1.5384004403 7.7835289833 H -21.9415660028 0.6964192241 9.1985091268 23 # ORCA AIMD Position Step 858, t=858.00 fs, E_Pot=-756.29229295 Hartree Al -0.0657644341 0.6663040276 -1.4489360581 O -0.5798396183 2.5258796165 -1.0131036150 H -0.1425109577 3.3024057734 -0.6157947330 H -1.5242044196 2.4938156960 -0.7596473277 O 1.8501000422 1.2352002815 -1.6029021000 H 2.3072966207 1.4438638605 -2.4476204329 H 2.5210488912 1.2539230385 -0.8941599860 O -1.6585101595 0.1320688756 -1.1212303600 H -2.5316583558 0.0634200466 -1.5233366069 H -22.9545734889 0.4386454484 7.8170385970 O 0.4610787681 -1.0933067601 -2.2011616831 H 1.2833853079 -1.6288084336 -2.1866573115 H -0.3038524185 -1.7023816898 -2.0667258450 O -0.1389818296 1.2379830703 -3.3513447982 H -0.2848104520 0.5455577434 -4.0336568620 H -0.6146584368 2.0445428674 -3.6567553065 O 0.3488450939 0.2375338945 0.4276607848 H 1.1250751796 -0.0970846794 0.9156724174 H -0.4614694229 -0.1165670292 0.8788732792 N -21.9921779105 0.6591746500 8.1919478583 H -21.2732817095 -0.0417596764 7.8742694720 H -21.6892856891 1.5588981694 7.7856968280 H -21.9700220492 0.7061220385 9.2208792024 23 # ORCA AIMD Position Step 859, t=859.00 fs, E_Pot=-756.29221531 Hartree Al -0.0641320949 0.6665684090 -1.4493814737 O -0.5770038338 2.5293299488 -1.0141256478 H -0.1409719575 3.3049131302 -0.6208213752 H -1.5287228669 2.4953282719 -0.7578496361 O 1.8526500873 1.2318383523 -1.6053773213 H 2.3036792124 1.4359973587 -2.4566238810 H 2.5259100147 1.2568171619 -0.8936268917 O -1.6540203972 0.1335168108 -1.1226706847 H -2.5312965212 0.0529250824 -1.5253564376 H -22.9791083812 0.4415559823 7.8290786640 O 0.4650586642 -1.0945159565 -2.2028349850 H 1.2878514873 -1.6255036417 -2.1881265707 H -0.2991045021 -1.7107545714 -2.0739932899 O -0.1336734181 1.2385386587 -3.3536677841 H -0.2814097679 0.5467984355 -4.0322960870 H -0.6116314394 2.0449086699 -3.6506770403 O 0.3535602633 0.2385618195 0.4261570711 H 1.1306859308 -0.0908402826 0.9143600326 H -0.4558879246 -0.1260494726 0.8717340866 N -22.0170650317 0.6566942204 8.2033674515 H -21.2979340907 -0.0483880482 7.8741565221 H -21.7152483790 1.5834281404 7.7884808260 H -22.0002902045 0.7164321661 9.2467886206 23 # ORCA AIMD Position Step 860, t=860.00 fs, E_Pot=-756.29148922 Hartree Al -0.0623353733 0.6669556848 -1.4498817560 O -0.5742589588 2.5324703900 -1.0153457745 H -0.1383879091 3.3106282156 -0.6239781917 H -1.5320903963 2.4984390715 -0.7546937780 O 1.8550829606 1.2283908411 -1.6078213414 H 2.2991836633 1.4285816900 -2.4650404520 H 2.5317676028 1.2607517079 -0.8933030175 O -1.6498209410 0.1348331774 -1.1240693884 H -2.5306573364 0.0421975999 -1.5272689732 H -22.9987519825 0.4435011272 7.8443356933 O 0.4688216766 -1.0957598725 -2.2044172868 H 1.2937032193 -1.6226893622 -2.1900936872 H -0.2928600079 -1.7185761117 -2.0815878579 O -0.1283503128 1.2390997279 -3.3559652225 H -0.2779664921 0.5474835685 -4.0323816779 H -0.6082675219 2.0454753286 -3.6441927371 O 0.3581245087 0.2395255211 0.4246718784 H 1.1381731764 -0.0854212913 0.9146116416 H -0.4490636928 -0.1339405704 0.8625662675 N -22.0415340596 0.6544698783 8.2142273180 H -21.3292424905 -0.0527004065 7.8766429509 H -21.7437395025 1.6034106032 7.7953449331 H -22.0319286990 0.7263828654 9.2705118310 23 # ORCA AIMD Position Step 861, t=861.00 fs, E_Pot=-756.29128981 Hartree Al -0.0603482661 0.6674721487 -1.4504429514 O -0.5717643892 2.5353133642 -1.0167073738 H -0.1350064548 3.3190848603 -0.6254783227 H -1.5314755889 2.5032038663 -0.7509806186 O 1.8574750733 1.2248640991 -1.6101762374 H 2.2938738567 1.4215691746 -2.4721738520 H 2.5373704323 1.2657100122 -0.8949156039 O -1.6460686354 0.1359966010 -1.1254740178 H -2.5277613398 0.0314944246 -1.5281679082 H -23.0157231685 0.4440516366 7.8619896342 O 0.4723316412 -1.0970590493 -2.2059086648 H 1.3011193084 -1.6204527736 -2.1925562066 H -0.2846268011 -1.7253326889 -2.0895380743 O -0.1229774034 1.2396541659 -3.3581700304 H -0.2746872961 0.5473794440 -4.0344196346 H -0.6049406243 2.0466990856 -3.6377737564 O 0.3626114183 0.2404253734 0.4231982961 H 1.1468457327 -0.0805838008 0.9160630854 H -0.4415809750 -0.1405204316 0.8519167242 N -22.0654395895 0.6529854895 8.2247399542 H -21.3666325210 -0.0543349910 7.8823346418 H -21.7759173371 1.6131742782 7.8082684419 H -22.0643884274 0.7349877011 9.2874339308 23 # ORCA AIMD Position Step 862, t=862.00 fs, E_Pot=-756.29204045 Hartree Al -0.0581548408 0.6681182166 -1.4510694632 O -0.5695360614 2.5379666109 -1.0181336520 H -0.1316970317 3.3284982223 -0.6262171771 H -1.5257298241 2.5095307649 -0.7471309516 O 1.8598652710 1.2212612074 -1.6123889653 H 2.2879976481 1.4150188542 -2.4778435682 H 2.5418902537 1.2716512610 -0.8996005165 O -1.6428330026 0.1369961977 -1.1269009464 H -2.5217986140 0.0209775349 -1.5276698339 H -23.0332321434 0.4426958283 7.8807849134 O 0.4756435865 -1.0984222271 -2.2073156020 H 1.3095881478 -1.6184453722 -2.1955213700 H -0.2746842401 -1.7311400010 -2.0977497910 O -0.1175373679 1.2401666944 -3.3602602004 H -0.2716527371 0.5468877502 -4.0382734604 H -0.6018915673 2.0487812279 -3.6317929564 O 0.3671692868 0.2412662835 0.4217336275 H 1.1553226240 -0.0758381110 0.9179532162 H -0.4345717390 -0.1463915223 0.8406651515 N -22.0887674554 0.6525670268 8.2351549953 H -21.4078688374 -0.0544070258 7.8910163754 H -21.8117233374 1.6106616983 7.8274945970 H -22.0970225619 0.7414009649 9.2953457027 23 # ORCA AIMD Position Step 863, t=863.00 fs, E_Pot=-756.29303089 Hartree Al -0.0557469746 0.6688897947 -1.4517642779 O -0.5674575270 2.5405747231 -1.0195612380 H -0.1294492581 3.3366316981 -0.6273295739 H -1.5157265729 2.5171868888 -0.7430899045 O 1.8622322959 1.2175819687 -1.6144374788 H 2.2819558448 1.4090925366 -2.4823838004 H 2.5452949201 1.2785284104 -0.9074678767 O -1.6400706733 0.1378350565 -1.1283216626 H -2.5135954409 0.0106359871 -1.5261167153 H -23.0542671943 0.4390630602 7.8994947776 O 0.4788797104 -1.0998389690 -2.2086486775 H 1.3181453714 -1.6160551689 -2.1989985018 H -0.2639726482 -1.7366608353 -2.1060307064 O -0.1120393915 1.2405978269 -3.3622540943 H -0.2688255432 0.5468907457 -4.0432832515 H -0.5991176748 2.0515136537 -3.6264711667 O 0.3719416888 0.2420582369 0.4202727172 H 1.1622248023 -0.0707366953 0.9195306782 H -0.4291748498 -0.1521969043 0.8297159554 N -22.1116679546 0.6533194578 8.2456713274 H -21.4495579974 -0.0551298603 7.9018017332 H -21.8499426240 1.5975874598 7.8515369680 H -22.1291470429 0.7450350349 9.2949878571 23 # ORCA AIMD Position Step 864, t=864.00 fs, E_Pot=-756.29313259 Hartree Al -0.0531269809 0.6697758336 -1.4525276332 O -0.5653331820 2.5432553258 -1.0209701194 H -0.1288009435 3.3418421729 -0.6296816158 H -1.5040617967 2.5258135706 -0.7383642018 O 1.8645022721 1.2138212050 -1.6163432007 H 2.2761857420 1.4039962869 -2.4864783983 H 2.5483655443 1.2863414245 -0.9175967476 O -1.6376465391 0.1385347388 -1.1296768347 H -2.5051712373 0.0002561997 -1.5243798584 H -23.0803542919 0.4331679807 7.9173862871 O 0.4821776059 -1.1012801268 -2.2099196783 H 1.3258609242 -1.6127066100 -2.2029895176 H -0.2537101829 -1.7428103959 -2.1141683847 O -0.1065104066 1.2409253097 -3.3641906015 H -0.2661155516 0.5483575795 -4.0486181546 H -0.5963943319 2.0543470382 -3.6218728283 O 0.3769965446 0.2428125173 0.4188057247 H 1.1667846637 -0.0650833711 0.9204154752 H -0.4259636660 -0.1583342587 0.8196435136 N -22.1344682344 0.6550384257 8.2563787427 H -21.4881817171 -0.0589189656 7.9135460324 H -21.8883665617 1.5794394143 7.8772889464 H -22.1601549015 0.7456443895 9.2899811894 23 # ORCA AIMD Position Step 865, t=865.00 fs, E_Pot=-756.29219725 Hartree Al -0.0503027239 0.6707612131 -1.4533581988 O -0.5629721001 2.5460550266 -1.0223884963 H -0.1295073867 3.3437338966 -0.6335566143 H -1.4940024268 2.5349785633 -0.7322823533 O 1.8665804786 1.2099708422 -1.6181685728 H 2.2710119454 1.3999043766 -2.4908371946 H 2.5523690147 1.2951420782 -0.9284248945 O -1.6353974810 0.1391259393 -1.1309012986 H -2.4987948335 -0.0104676263 -1.5234505088 H -23.1109031823 0.4255515284 7.9344289431 O 0.4856308865 -1.1027111956 -2.2111383027 H 1.3322695282 -1.6081225882 -2.2074842732 H -0.2448352793 -1.7502872785 -2.1220070426 O -0.1009805362 1.2411568413 -3.3661029739 H -0.2634472244 0.5519229599 -4.0536629580 H -0.5933789842 2.0566106446 -3.6179591339 O 0.3822876360 0.2435351706 0.4173163136 H 1.1691672388 -0.0590333358 0.9207835111 H -0.4245912388 -0.1647424026 0.8105095291 N -22.1576129629 0.6571661260 8.2672304191 H -21.5213991438 -0.0671137844 7.9254520392 H -21.9241776142 1.5646741805 7.9004751682 H -22.1896222535 0.7433217866 9.2860822742 23 # ORCA AIMD Position Step 866, t=866.00 fs, E_Pot=-756.29168738 Hartree Al -0.0472873835 0.6718281363 -1.4542526499 O -0.5602827696 2.5489367672 -1.0238717233 H -0.1305204990 3.3432955488 -0.6385890282 H -1.4879840531 2.5442224671 -0.7244074810 O 1.8683985209 1.2060260317 -1.6199932971 H 2.2665226212 1.3968919891 -2.4958691044 H 2.5584309162 1.3049993005 -0.9384535817 O -1.6332140183 0.1396350784 -1.1319585450 H -2.4957196231 -0.0217319766 -1.5238833176 H -23.1436352021 0.4171926325 7.9511013291 O 0.4892485547 -1.1041096420 -2.2123094970 H 1.3375839737 -1.6024428422 -2.2124628518 H -0.2375686981 -1.7591811279 -2.1294922911 O -0.0954689016 1.2413280825 -3.3679996117 H -0.2608120370 0.5576194519 -4.0582744962 H -0.5897788733 2.0578141146 -3.6146610582 O 0.3876696491 0.2442257085 0.4157810420 H 1.1703824652 -0.0530361291 0.9213132802 H -0.4239275227 -0.1709424835 0.8019399742 N -22.1815088681 0.6589573122 8.2780611163 H -21.5488785471 -0.0790398703 7.9374980141 H -21.9548543013 1.5616648907 7.9170229510 H -22.2173220622 0.7383941128 9.2893324657 23 # ORCA AIMD Position Step 867, t=867.00 fs, E_Pot=-756.29256141 Hartree Al -0.0440948730 0.6729588261 -1.4552072015 O -0.5573382266 2.5517986747 -1.0254645027 H -0.1302833246 3.3424894999 -0.6439506801 H -1.4863265899 2.5531006173 -0.7149397928 O 1.8699572825 1.2019962769 -1.6218778613 H 2.2625399661 1.3949112029 -2.5015150479 H 2.5668610197 1.3158994784 -0.9469509369 O -1.6310963665 0.1400695043 -1.1328562564 H -2.4955039430 -0.0334458246 -1.5255001071 H -23.1757179478 0.4092323140 7.9679684717 O 0.4929508145 -1.1054743179 -2.2134315177 H 1.3425866729 -1.5961583185 -2.2179010626 H -0.2313165189 -1.7688636467 -2.1366629561 O -0.0899813013 1.2414887489 -3.3698572287 H -0.2582743392 0.5648724144 -4.0627910426 H -0.5854746527 2.0578534563 -3.6119334223 O 0.3929559764 0.2448791312 0.4141725989 H 1.1717901621 -0.0476453250 0.9228798604 H -0.4225713709 -0.1762823152 0.7934243163 N -22.2063473623 0.6598980498 8.2886604592 H -21.5720524306 -0.0921685346 7.9503392127 H -21.9794598372 1.5734807837 7.9252722421 H -22.2430938097 0.7312625496 9.3031667279 23 # ORCA AIMD Position Step 868, t=868.00 fs, E_Pot=-756.29352622 Hartree Al -0.0407445130 0.6741346121 -1.4562165548 O -0.5543479599 2.5545276682 -1.0271705294 H -0.1272949176 3.3433542311 -0.6487615635 H -1.4871499772 2.5612009778 -0.7047766098 O 1.8713405370 1.1979124895 -1.6238402108 H 2.2586914018 1.3938093265 -2.5073064529 H 2.5768515701 1.3276462817 -0.9542344844 O -1.6291372679 0.1404172110 -1.1336408852 H -2.4962434138 -0.0451995006 -1.5274878876 H -23.2048752571 0.4026557619 7.9853313346 O 0.4966108237 -1.1068207687 -2.2144990162 H 1.3482710068 -1.5899034821 -2.2237721787 H -0.2250155147 -1.7782672072 -2.1435873299 O -0.0845122132 1.2416845618 -3.3716309389 H -0.2559356098 0.5727061520 -4.0678442584 H -0.5805763461 2.0570866393 -3.6097776556 O 0.3979971822 0.2454892423 0.4124701996 H 1.1744299429 -0.0432713307 0.9261260384 H -0.4194664712 -0.1802500099 0.7846249064 N -22.2320466525 0.6599952901 8.2988957412 H -21.5931385920 -0.1032374939 7.9648036603 H -21.9991640770 1.5953787095 7.9270183513 H -22.2667250943 0.7223278256 9.3264000436 23 # ORCA AIMD Position Step 869, t=869.00 fs, E_Pot=-756.29331310 Hartree Al -0.0372596875 0.6753372218 -1.4572749276 O -0.5515456330 2.5570686598 -1.0289437781 H -0.1207583824 3.3469122264 -0.6526027688 H -1.4874795505 2.5681910184 -0.6951495992 O 1.8726900366 1.1938192982 -1.6258597621 H 2.2545360411 1.3933847016 -2.5126285150 H 2.5867713056 1.3398728119 -0.9613791486 O -1.6274498836 0.1406601853 -1.1343701746 H -2.4956450372 -0.0564641433 -1.5288710919 H -23.2301277606 0.3980485445 8.0030760973 O 0.5001223734 -1.1081703969 -2.2155073379 H 1.3553554043 -1.5841620654 -2.2300567218 H -0.2176613910 -1.7863856889 -2.1503138648 O -0.0790475487 1.2419401815 -3.3732793474 H -0.2538618882 0.5801398529 -4.0740121673 H -0.5753665213 2.0562111236 -3.6082132584 O 0.4027483352 0.2460509739 0.4106704471 H 1.1784637819 -0.0399697546 0.9310980544 H -0.4143303429 -0.1827198719 0.7755566394 N -22.2583526973 0.6596419207 8.3088205944 H -21.6141674288 -0.1095038971 7.9814015923 H -22.0164018854 1.6181228203 7.9261484043 H -22.2880133159 0.7120396702 9.3538947481 23 # ORCA AIMD Position Step 870, t=870.00 fs, E_Pot=-756.29245907 Hartree Al -0.0336659303 0.6765489054 -1.4583770870 O -0.5490713693 2.5594641622 -1.0307030065 H -0.1109359263 3.3525487177 -0.6557980978 H -1.4847378906 2.5738597554 -0.6871186141 O 1.8741530813 1.1897627688 -1.6279024250 H 2.2497074456 1.3934540801 -2.5170342244 H 2.5948698306 1.3521296615 -0.9695352019 O -1.6260901144 0.1407908906 -1.1350828795 H -2.4921978942 -0.0668416249 -1.5290220333 H -23.2520130638 0.3955053919 8.0206846228 O 0.5034565986 -1.1095379764 -2.2164566375 H 1.3638912763 -1.5790494504 -2.2367351219 H -0.2087680257 -1.7927147520 -2.1568345351 O -0.0735739012 1.2422526105 -3.3747907621 H -0.2520076696 0.5865694753 -4.0814643002 H -0.5701549783 2.0559918968 -3.6072326667 O 0.4072840007 0.2465636124 0.4087887295 H 1.1831022675 -0.0374232540 0.9371733632 H -0.4077521725 -0.1840129730 0.7666143764 N -22.2849691460 0.6593028997 8.3186609598 H -21.6363888042 -0.1095066379 8.0000709239 H -22.0336213701 1.6331059267 7.9265066321 H -22.3069267853 0.7009878429 9.3792852706 23 # ORCA AIMD Position Step 871, t=871.00 fs, E_Pot=-756.29215852 Hartree Al -0.0299927250 0.6777511235 -1.4595179904 O -0.5469180178 2.5618320540 -1.0323653009 H -0.0989766037 3.3583320502 -0.6592515962 H -1.4777940529 2.5781401450 -0.6811840543 O 1.8758315732 1.1857787416 -1.6299453116 H 2.2440086691 1.3939071519 -2.5204687168 H 2.5999706177 1.3640331338 -0.9792946281 O -1.6250134379 0.1408251905 -1.1357809098 H -2.4858368303 -0.0762539142 -1.5279485342 H -23.2723440323 0.3946700066 8.0373450364 O 0.5066772082 -1.1109194228 -2.2173522268 H 1.3732072845 -1.5742937420 -2.2437758774 H -0.1985741678 -1.7974586245 -2.1630804781 O -0.0680925022 1.2425988956 -3.3761963281 H -0.2501867374 0.5919530906 -4.0897877943 H -0.5651140177 2.0569498307 -3.6067506933 O 0.4117532130 0.2470338959 0.4068500037 H 1.1870545374 -0.0351104798 0.9433415188 H -0.4009539011 -0.1847738623 0.7584368316 N -22.3116274530 0.6593328554 8.3287080152 H -21.6600210561 -0.1033401881 8.0201183834 H -22.0525679069 1.6350896959 7.9307098436 H -22.3236924842 0.6899315791 9.3975340175 23 # ORCA AIMD Position Step 872, t=872.00 fs, E_Pot=-756.29281707 Hartree Al -0.0262744981 0.6789237773 -1.4606921508 O -0.5449446069 2.5642998021 -1.0338847719 H -0.0863640813 3.3620131999 -0.6639704298 H -1.4673431438 2.5811100200 -0.6771260698 O 1.8777525465 1.1818862386 -1.6319923509 H 2.2374398491 1.3947256897 -2.5233192924 H 2.6018802817 1.3753915459 -0.9903553111 O -1.6240772325 0.1408050497 -1.1364274736 H -2.4779628890 -0.0849913695 -1.5263030901 H -23.2935248395 0.3948987843 8.0521618913 O 0.5099114451 -1.1122844058 -2.2182024158 H 1.3822162305 -1.5694190343 -2.2511259875 H -0.1879447075 -1.8014411084 -2.1689424603 O -0.0626282970 1.2429553215 -3.3775626715 H -0.2481107977 0.5967048708 -4.0981001854 H -0.5601704673 2.0591517867 -3.6065791950 O 0.4162997514 0.2474739502 0.4048765584 H 1.1892087470 -0.0325539153 0.9486541425 H -0.3952696154 -0.1856877563 0.7516561441 N -22.3381277540 0.6599155062 8.3392132499 H -21.6842738216 -0.0925722044 8.0402981288 H -22.0740484729 1.6228451248 7.9398290599 H -22.3387725164 0.6797573896 9.4062633759 23 # ORCA AIMD Position Step 873, t=873.00 fs, E_Pot=-756.29371137 Hartree Al -0.0225494049 0.6800451238 -1.4618937462 O -0.5429317039 2.5669387995 -1.0352783302 H -0.0743055343 3.3620848642 -0.6705754022 H -1.4556448450 2.5829690942 -0.6740750787 O 1.8798678066 1.1780862766 -1.6340797350 H 2.2301602693 1.3959612067 -2.5262793902 H 2.6014244694 1.3862638322 -1.0015552643 O -1.6230884980 0.1407883043 -1.1369639955 H -2.4707672731 -0.0935753800 -1.5250911734 H -23.3175559570 0.3955235199 8.0644502322 O 0.5132928136 -1.1135817532 -2.2190157746 H 1.3899250789 -1.5640218747 -2.2587152646 H -0.1779870259 -1.8057338613 -2.1743058323 O -0.0572258592 1.2433171140 -3.3789677927 H -0.2454790697 0.6013847759 -4.1053897244 H -0.5550089968 2.0621991711 -3.6064490524 O 0.4209867630 0.2478927108 0.4028805252 H 1.1891838173 -0.0295171482 0.9526128271 H -0.3915182921 -0.1871368451 0.7466142872 N -22.3643905782 0.6610182402 8.3503213308 H -21.7076676813 -0.0798246459 8.0590292456 H -22.0978434214 1.5991918510 7.9533196251 H -22.3527847041 0.6713902175 9.4061919733 23 # ORCA AIMD Position Step 874, t=874.00 fs, E_Pot=-756.29367176 Hartree Al -0.0188556378 0.6810928546 -1.4631159273 O -0.5406603316 2.5697313099 -1.0366241381 H -0.0633246773 3.3583819383 -0.6790430155 H -1.4456463845 2.5839915698 -0.6708145004 O 1.8820846804 1.1743640272 -1.6362697012 H 2.2223829226 1.3976839728 -2.5300387105 H 2.6000525367 1.3969379122 -1.0113068438 O -1.6218772243 0.1408309839 -1.1373417820 H -2.4660757289 -0.1024891483 -1.5251603973 H -23.3451416807 0.3961174104 8.0740133459 O 0.5169031242 -1.1147584394 -2.2197980656 H 1.3958863636 -1.5579787098 -2.2664861397 H -0.1695426865 -1.8111637331 -2.1790925551 O -0.0519305381 1.2437056767 -3.3804732207 H -0.2420848047 0.6063504390 -4.1109330449 H -0.5492182883 2.0654747677 -3.6060827618 O 0.4257646842 0.2482878381 0.4008622314 H 1.1875192101 -0.0260690467 0.9553450133 H -0.3896370701 -0.1890025080 0.7431951348 N -22.3905047384 0.6623362110 8.3620411892 H -21.7286554805 -0.0680112937 8.0747590866 H -22.1226610959 1.5708725056 7.9689882471 H -22.3663977269 0.6656656509 9.4010361055 23 # ORCA AIMD Position Step 875, t=875.00 fs, E_Pot=-756.29253652 Hartree Al -0.0152255851 0.6820460614 -1.4643534756 O -0.5380055693 2.5725684996 -1.0380303538 H -0.0531241848 3.3521980966 -0.6886722197 H -1.4395788682 2.5844747097 -0.6663374522 O 1.8843153870 1.1707018921 -1.6386307103 H 2.2143001619 1.3999262293 -2.5349995048 H 2.5991757009 1.4077584762 -1.0182296079 O -1.6203699532 0.1409634258 -1.1375499800 H -2.4642887698 -0.1118504012 -1.5267332467 H -23.3754018996 0.3966288458 8.0812438585 O 0.5207361586 -1.1157835250 -2.2205509893 H 1.4003846425 -1.5515258876 -2.2744128553 H -0.1627457567 -1.8178587296 -2.1832790675 O -0.0467705137 1.2441638990 -3.3821030464 H -0.2378730380 0.6115536297 -4.1145444339 H -0.5424535120 2.0684230608 -3.6052767554 O 0.4304901687 0.2486447540 0.3988116736 H 1.1854821631 -0.0225269058 0.9575049470 H -0.3887315090 -0.1907027309 0.7408798990 N -22.4167001837 0.6633012216 8.3742454989 H -21.7464795108 -0.0593071980 8.0864192766 H -22.1463756401 1.5473913882 7.9833556259 H -22.3802287778 0.6632010690 9.3967417359 23 # ORCA AIMD Position Step 876, t=876.00 fs, E_Pot=-756.29180058 Hartree Al -0.0116811398 0.6828892263 -1.4656027120 O -0.5349994056 2.5752792741 -1.0395894217 H -0.0427977577 3.3458197751 -0.6983136343 H -1.4377365496 2.5847111154 -0.6603664707 O 1.8865256086 1.1670960991 -1.6412103755 H 2.2060271138 1.4026389938 -2.5410513235 H 2.5994332123 1.4188938314 -1.0218079449 O -1.6186074238 0.1411817784 -1.1376209885 H -2.4641807629 -0.1213087744 -1.5293090275 H -23.4063655110 0.3973036957 8.0869946784 O 0.5247017672 -1.1166581122 -2.2212721860 H 1.4043128340 -1.5451758198 -2.2825128815 H -0.1569687933 -1.8251789662 -2.1868887792 O -0.0417464214 1.2447409879 -3.3838376649 H -0.2329537964 0.6165154627 -4.1166270589 H -0.5345900375 2.0708130316 -3.6039632703 O 0.4349883279 0.2489417030 0.3967162523 H 1.1845402046 -0.0192800130 0.9599312769 H -0.3875401129 -0.1914655297 0.7389838648 N -22.4432114308 0.6632918894 8.3866898757 H -21.7617491727 -0.0544154496 8.0937602415 H -22.1669563378 1.5375340980 7.9930395257 H -22.3947680949 0.6642999641 9.3996411742 23 # ORCA AIMD Position Step 877, t=877.00 fs, E_Pot=-756.29242462 Hartree Al -0.0082421396 0.6836082537 -1.4668603582 O -0.5318086517 2.5776890075 -1.0413436718 H -0.0313724948 3.3416099825 -0.7067713326 H -1.4383521673 2.5849782510 -0.6534670112 O 1.8887505724 1.1635705558 -1.6440133065 H 2.1976507881 1.4057034818 -2.5476281414 H 2.6003840979 1.4301572809 -1.0226404350 O -1.6166973350 0.1414595227 -1.1376146084 H -2.4635584630 -0.1301800885 -1.5319421280 H -23.4359682838 0.3984514132 8.0922711745 O 0.5286713085 -1.1174072965 -2.2219579197 H 1.4087449347 -1.5395129468 -2.2908179938 H -0.1511835720 -1.8320434135 -2.1899575944 O -0.0368351427 1.2454741578 -3.3856225744 H -0.2275575100 0.6205108804 -4.1179681956 H -0.5257922113 2.0728358444 -3.6022450247 O 0.4391314528 0.2491575331 0.3945766932 H 1.1856807919 -0.0165715412 0.9631535055 H -0.3850722003 -0.1906858042 0.7369572244 N -22.4700645925 0.6620295127 8.3990634021 H -21.7763566331 -0.0525412390 8.0973946509 H -22.1840536402 1.5440850766 7.9970974480 H -22.4104102646 0.6689446332 9.4134834532 23 # ORCA AIMD Position Step 878, t=878.00 fs, E_Pot=-756.29316279 Hartree Al -0.0049273246 0.6841917080 -1.4681221251 O -0.5286372649 2.5796859736 -1.0432748802 H -0.0184824855 3.3409110397 -0.7133061568 H -1.4385086990 2.5855430750 -0.6466996937 O 1.8910738175 1.1601704114 -1.6470026817 H 2.1892656887 1.4089837225 -2.5539192417 H 2.6007785357 1.4410713135 -1.0221672175 O -1.6147420528 0.1417706264 -1.1375847487 H -2.4604551860 -0.1378249962 -1.5337786889 H -23.4628024580 0.4002527509 8.0979614737 O 0.5325366627 -1.1180645341 -2.2226040754 H 1.4144155606 -1.5349280837 -2.2993591720 H -0.1444278582 -1.8374250829 -2.1925141340 O -0.0320011628 1.2463733879 -3.3873906552 H -0.2219572243 0.6228728680 -4.1194036944 H -0.5164693478 2.0750261051 -3.6003667195 O 0.4428896730 0.2492753086 0.3924174824 H 1.1889539584 -0.0143394900 0.9670623311 H -0.3809973766 -0.1881544787 0.7345727909 N -22.4969979257 0.6597625627 8.4111097606 H -21.7927895635 -0.0520198644 8.0985425798 H -22.1996294417 1.5620794658 7.9979085367 H -22.4275745058 0.6768031357 9.4372651698 23 # ORCA AIMD Position Step 879, t=879.00 fs, E_Pot=-756.29277584 Hartree Al -0.0017532682 0.6846305201 -1.4693845286 O -0.5256003645 2.5812708748 -1.0453215029 H -0.0048609199 3.3433211805 -0.7179405866 H -1.4356208359 2.5866575468 -0.6410491708 O 1.8935769660 1.1569440771 -1.6501238965 H 2.1810574823 1.4123825774 -2.5592105941 H 2.5992892938 1.4510629748 -1.0219898009 O -1.6127716520 0.1421092327 -1.1375550768 H -2.4540816996 -0.1439453497 -1.5344737981 H -23.4865660402 0.4026632997 8.1046570271 O 0.5362692991 -1.1186533479 -2.2232127145 H 1.4213201768 -1.5314446402 -2.3081049075 H -0.1362869741 -1.8408498406 -2.1945595678 O -0.0272081177 1.2474175682 -3.3890920030 H -0.2163622212 0.6233404003 -4.1214105394 H -0.5071148991 2.0779868314 -3.5986534733 O 0.4463432988 0.2492900781 0.3902812179 H 1.1935012855 -0.0122430442 0.9708944416 H -0.3758124358 -0.1841487764 0.7320091894 N -22.5235900152 0.6570645578 8.4227643062 H -21.8132858118 -0.0511586297 8.0986466663 H -22.2168540575 1.5825536756 7.9995536237 H -22.4468075590 0.6872228977 9.4656800192 23 # ORCA AIMD Position Step 880, t=880.00 fs, E_Pot=-756.29174404 Hartree Al 0.0012670290 0.6849173723 -1.4706458530 O -0.5226717200 2.5825403140 -1.0474148810 H 0.0078833170 3.3470178159 -0.7213374148 H -1.4284379222 2.5885304116 -0.6369867283 O 1.8962987760 1.1539194017 -1.6533308143 H 2.1733157712 1.4159019458 -2.5631531257 H 2.5951702745 1.4597514313 -1.0232279623 O -1.6107215353 0.1424993850 -1.1375093670 H -2.4451338368 -0.1487394987 -1.5343465290 H -23.5080668484 0.4054269365 8.1125990271 O 0.5399333838 -1.1191753070 -2.2237927462 H 1.4287235146 -1.5287197354 -2.3169607558 H -0.1270441765 -1.8425863437 -2.1960691105 O -0.0224293603 1.2485646606 -3.3907129828 H -0.2108629400 0.6222207405 -4.1239104793 H -0.4981159931 2.0820833526 -3.5974252772 O 0.4496421758 0.2492127769 0.3882081935 H 1.1980533249 -0.0098327160 0.9736084301 H -0.3706402302 -0.1793109750 0.7297560748 N -22.5494582644 0.6545284710 8.4341504894 H -21.8391418341 -0.0489264732 8.0989797511 H -22.2385075187 1.5974359874 8.0055719822 H -22.4686720714 0.6992600302 9.4920168133 23 # ORCA AIMD Position Step 881, t=881.00 fs, E_Pot=-756.29130363 Hartree Al 0.0041234203 0.6850440692 -1.4719062250 O -0.5197033788 2.5836246338 -1.0495179784 H 0.0179834395 3.3497945990 -0.7243629437 H -1.4174803272 2.5912989459 -0.6342664975 O 1.8992125349 1.1510920090 -1.6566022973 H 2.1664205050 1.4196605163 -2.5658717548 H 2.5886190540 1.4671341663 -1.0261315882 O -1.6084527979 0.1429907444 -1.1373991431 H -2.4354719543 -0.1528272787 -1.5342468147 H -23.5288604629 0.4081637977 8.1217529544 O 0.5436546106 -1.1196052112 -2.2243579217 H 1.4355261202 -1.5262246136 -2.3257870130 H -0.1175703333 -1.8435382791 -2.1969975186 O -0.0176579448 1.2497717505 -3.3922749246 H -0.2054422330 0.6203070403 -4.1263387453 H -0.4896103869 2.0872069481 -3.5969292085 O 0.4529353823 0.2490676100 0.3862185639 H 1.2015524274 -0.0067644831 0.9743611392 H -0.3667635605 -0.1743792898 0.7283998897 N -22.5743740664 0.6526109761 8.4454699921 H -21.8703543521 -0.0453075462 8.1003830681 H -22.2661710541 1.6018574339 8.0179093902 H -22.4935409097 0.7117993232 9.5108660604 23 # ORCA AIMD Position Step 882, t=882.00 fs, E_Pot=-756.29199067 Hartree Al 0.0068084948 0.6850031780 -1.4731662376 O -0.5164921859 2.5846194922 -1.0516440959 H 0.0242590642 3.3501076800 -0.7276556638 H -1.4047654893 2.5950099336 -0.6320388177 O 1.9022282745 1.1484279106 -1.6599479777 H 2.1607919226 1.4238537236 -2.5678554825 H 2.5807593008 1.4736149577 -1.0300464588 O -1.6058155754 0.1436374508 -1.1371670088 H -2.4272371358 -0.1569492024 -1.5351587077 H -23.5505570933 0.4105138008 8.1320028004 O 0.5475575574 -1.1199001948 -2.2249222110 H 1.4408078152 -1.5235040280 -2.3344379493 H -0.1089357534 -1.8448210939 -2.1972947889 O -0.0129068888 1.2510148703 -3.3938138787 H -0.2000537019 0.6185511600 -4.1279838635 H -0.4814863264 2.0927674934 -3.5973108079 O 0.4562977278 0.2488823436 0.3843056116 H 1.2036599255 -0.0029673608 0.9729031052 H -0.3650155200 -0.1698619860 0.7283446918 N -22.5983120870 0.6515756344 8.4568921696 H -21.9055997599 -0.0413305803 8.1031632049 H -22.3000229567 1.5946790667 8.0367001744 H -22.5214378902 0.7237051712 9.5196098161 23 # ORCA AIMD Position Step 883, t=883.00 fs, E_Pot=-756.29306134 Hartree Al 0.0093189442 0.6847881549 -1.4744274411 O -0.5128635423 2.5855460464 -1.0538511610 H 0.0266239126 3.3477387229 -0.7313592240 H -1.3930148476 2.5995982307 -0.6291907605 O 1.9052227468 1.1458770804 -1.6634004293 H 2.1568099269 1.4286853088 -2.5697311612 H 2.5732436042 1.4798698789 -1.0337399758 O -1.6027270161 0.1444706982 -1.1367786680 H -2.4217113400 -0.1615550993 -1.5376694942 H -23.5742153832 0.4122568448 8.1433296986 O 0.5517049926 -1.1200218727 -2.2254947942 H 1.4442617467 -1.5203727210 -2.3428158865 H -0.1019080942 -1.8472161065 -2.1969261981 O -0.0082006290 1.2522971395 -3.3953557663 H -0.1946952918 0.6177190448 -4.1283464005 H -0.4734825932 2.0978979221 -3.5986316641 O 0.4596932053 0.2486771399 0.3824414539 H 1.2048862671 0.0013203546 0.9696888007 H -0.3653488344 -0.1658203411 0.7296155092 N -22.6214602925 0.6514505075 8.4684936880 H -21.9425634646 -0.0387716623 8.1071519839 H -22.3388552258 1.5785097827 8.0602962684 H -22.5519811690 0.7339766264 9.5189145263 23 # ORCA AIMD Position Step 884, t=884.00 fs, E_Pot=-756.29315422 Hartree Al 0.0116562720 0.6843943902 -1.4756906978 O -0.5087495108 2.5863465769 -1.0562112138 H 0.0261509797 3.3438637420 -0.7350941526 H -1.3844294398 2.6048727695 -0.6248987436 O 1.9080895891 1.1433941309 -1.6669982653 H 2.1547203413 1.4342881749 -2.5719465509 H 2.5675608787 1.4865639945 -1.0360217553 O -1.5992166510 0.1454812276 -1.1362464911 H -2.4185445672 -0.1665114445 -1.5415972870 H -23.6000133077 0.4133700874 8.1559111967 O 0.5560683976 -1.1199582207 -2.2260772009 H 1.4463391323 -1.5169719026 -2.3509212929 H -0.0965827445 -1.8507686919 -2.1958847574 O -0.0035569451 1.2536441225 -3.3968994594 H -0.1894612110 0.6180991043 -4.1274233149 H -0.4653688418 2.1018409256 -3.6009170115 O 0.4629918676 0.2484591620 0.3805877092 H 1.2063710247 0.0056421694 0.9657067912 H -0.3668373811 -0.1618756531 0.7318473369 N -22.6441977615 0.6519734442 8.4802392731 H -21.9786598335 -0.0395184652 8.1119510487 H -22.3802074152 1.5596346388 8.0853490455 H -22.5844476978 0.7418842469 9.5126968407 23 # ORCA AIMD Position Step 885, t=885.00 fs, E_Pot=-756.29207200 Hartree Al 0.0138322558 0.6838207232 -1.4769591963 O -0.5042336239 2.5869104304 -1.0587697268 H 0.0247468768 3.3406453404 -0.7381151288 H -1.3795900278 2.6105217900 -0.6191546831 O 1.9107878280 1.1409639623 -1.6707600556 H 2.1545932666 1.4406565616 -2.5745746306 H 2.5643596695 1.4939894248 -1.0364089379 O -1.5954114323 0.1466223351 -1.1356219746 H -2.4160250044 -0.1711650255 -1.5461002921 H -23.6273138559 0.4139986296 8.1700837560 O 0.5605401417 -1.1197311570 -2.2266639251 H 1.4480713487 -1.5136933855 -2.3588458635 H -0.0923357023 -1.8547444441 -2.1941996819 O 0.0010245462 1.2550899475 -3.3984133974 H -0.1845279156 0.6194673009 -4.1257151258 H -0.4570704902 2.1042170295 -3.6041980756 O 0.4660329977 0.2482252989 0.3787105170 H 1.2093319809 0.0095090474 0.9620373726 H -0.3680858673 -0.1574445637 0.7344786060 N -22.6670012945 0.6526114717 8.4919781090 H -22.0119835586 -0.0446796709 8.1173471698 H -22.4208952181 1.5468109083 8.1074032014 H -22.6179324021 0.7470403489 9.5073817095 23 # ORCA AIMD Position Step 886, t=886.00 fs, E_Pot=-756.29151263 Hartree Al 0.0158657682 0.6830693098 -1.4782375127 O -0.4995153165 2.5871337759 -1.0615150156 H 0.0243770772 3.3402425796 -0.7396964796 H -1.3772407958 2.6161351673 -0.6128790969 O 1.9133602561 1.1386145872 -1.6746676102 H 2.1563248037 1.4476332559 -2.5772827807 H 2.5631654115 1.5018726809 -1.0354324264 O -1.5914674502 0.1478346648 -1.1349683748 H -2.4120731796 -0.1747045039 -1.5501377212 H -23.6551537984 0.4143341914 8.1861486910 O 0.5649848287 -1.1193846707 -2.2272462137 H 1.4506034175 -1.5109779122 -2.3667226395 H -0.0881699048 -1.8580165884 -2.1919254495 O 0.0055644500 1.2566590321 -3.3998463547 H -0.1801084355 0.6212239960 -4.1240466704 H -0.4487425978 2.1051836975 -3.6085373479 O 0.4687055946 0.2479676912 0.3767974618 H 1.2144142952 0.0126125887 0.9593332269 H -0.3678568353 -0.1520545745 0.7370304456 N -22.6902707641 0.6527904874 8.5034645583 H -22.0419109934 -0.0539669099 8.1236132802 H -22.4581808953 1.5476247703 8.1225755050 H -22.6515422148 0.7493536450 9.5098409539 23 # ORCA AIMD Position Step 887, t=887.00 fs, E_Pot=-756.29247287 Hartree Al 0.0177792247 0.6821464502 -1.4795301851 O -0.4948087966 2.5869890934 -1.0643706336 H 0.0261750555 3.3436390914 -0.7395993990 H -1.3750969406 2.6212529800 -0.6075304537 O 1.9159074765 1.1364109493 -1.6786687619 H 2.1596780641 1.4549370038 -2.5794931501 H 2.5627022234 1.5094714472 -1.0343626081 O -1.5875023502 0.1490724685 -1.1343298473 H -2.4053377025 -0.1765765120 -1.5529897855 H -23.6827116370 0.4144989526 8.2041693271 O 0.5692994120 -1.1189652559 -2.2278177346 H 1.4546408399 -1.5090816725 -2.3746311146 H -0.0832084677 -1.8596142682 -2.1891259644 O 0.0100904729 1.2583501737 -3.4011483068 H -0.1763742011 0.6226970511 -4.1232196308 H -0.4407351773 2.1053521356 -3.6140089124 O 0.4709998600 0.2476800673 0.3748669353 H 1.2212921288 0.0149433749 0.9575057572 H -0.3655499128 -0.1455761080 0.7393211728 N -22.7141610725 0.6522774060 8.5144344069 H -22.0690323172 -0.0657290408 8.1314858876 H -22.4910650892 1.5635235226 8.1297913732 H -22.6845271268 0.7488410450 9.5240965387 23 # ORCA AIMD Position Step 888, t=888.00 fs, E_Pot=-756.29348212 Hartree Al 0.0195932711 0.6810620688 -1.4808407241 O -0.4902417733 2.5865613983 -1.0672161301 H 0.0299707754 3.3500065543 -0.7383330334 H -1.3710374144 2.6254368030 -0.6044767848 O 1.9185394540 1.1344282892 -1.6826987550 H 2.1643460097 1.4622479282 -2.5806668349 H 2.5615706846 1.5159231101 -1.0345439708 O -1.5835548876 0.1503205552 -1.1337134173 H -2.3958028976 -0.1767431276 -1.5545706207 H -23.7095683140 0.4144912076 8.2238760819 O 0.5734572849 -1.1185039242 -2.2283794804 H 1.4600997177 -1.5079267564 -2.3825351543 H -0.0770890852 -1.8591684017 -2.1858478457 O 0.0146216345 1.2601317230 -3.4022943238 H -0.1733785063 0.6234595118 -4.1236612133 H -0.4334624521 2.1055276216 -3.6206512242 O 0.4730115856 0.2473647556 0.3729580119 H 1.2287976764 0.0167498887 0.9558216817 H -0.3614214069 -0.1382945880 0.7415561379 N -22.7385655347 0.6513414577 8.5247590165 H -22.0946249028 -0.0775719307 8.1418543620 H -22.5204546972 1.5884288995 8.1314216331 H -22.7163052917 0.7454493676 9.5488132422 23 # ORCA AIMD Position Step 889, t=889.00 fs, E_Pot=-756.29316798 Hartree Al 0.0213299045 0.6798285652 -1.4821736549 O -0.4858097868 2.5860199628 -1.0699306292 H 0.0345715019 3.3570881655 -0.7369955689 H -1.3640369256 2.6283441568 -0.6044905883 O 1.9213330770 1.1327228247 -1.6867086072 H 2.1700181740 1.4692897086 -2.5805634494 H 2.5588873536 1.5206072162 -1.0367529308 O -1.5795780528 0.1515975385 -1.1330854162 H -2.3848344492 -0.1757173392 -1.5554738547 H -23.7358091661 0.4141883251 8.2447070190 O 0.5775190203 -1.1180042384 -2.2289421471 H 1.4661547623 -1.5071212517 -2.3902698768 H -0.0701018092 -1.8570764443 -2.1821084053 O 0.0191586511 1.2619537782 -3.4033028083 H -0.1710034397 0.6235409733 -4.1252138640 H -0.4272089233 2.1063325327 -3.6283975134 O 0.4749011788 0.2470377753 0.3711051658 H 1.2354797751 0.0183739307 0.9533223764 H -0.3564464364 -0.1308133358 0.7442580180 N -22.7632726031 0.6505175786 8.5345548300 H -22.1199914206 -0.0872260780 8.1553629486 H -22.5480571397 1.6128411503 8.1315105418 H -22.7464286151 0.7391002657 9.5781173561 23 # ORCA AIMD Position Step 890, t=890.00 fs, E_Pot=-756.29214809 Hartree Al 0.0230137110 0.6784584038 -1.4835359015 O -0.4813968395 2.5855436574 -1.0724397594 H 0.0385566256 3.3623429811 -0.7367898616 H -1.3545600437 2.6297732077 -0.6075146933 O 1.9243092349 1.1313115605 -1.6906833398 H 2.1764367441 1.4759009159 -2.5793788222 H 2.5546299911 1.5233876991 -1.0408307107 O -1.5754736727 0.1529430232 -1.1323871069 H -2.3745683281 -0.1743357324 -1.5566990167 H -23.7618881264 0.4133960248 8.2659487739 O 0.5816008549 -1.1174399706 -2.2295228406 H 1.4716695593 -1.5061440703 -2.3976126184 H -0.0630452358 -1.8543420897 -2.1778868073 O 0.0236809920 1.2637713159 -3.4042342987 H -0.1689849149 0.6233753785 -4.1272205834 H -0.4219840876 2.1079224741 -3.6370293360 O 0.4768258764 0.2467266990 0.3693170252 H 1.2402820075 0.0200612112 0.9493233704 H -0.3518855413 -0.1238141862 0.7480577322 N -22.7881159273 0.6502896769 8.5441179917 H -22.1459974556 -0.0931734399 8.1721539865 H -22.5753133911 1.6286014325 8.1336918026 H -22.7745540276 0.7299037409 9.6048778050 23 # ORCA AIMD Position Step 891, t=891.00 fs, E_Pot=-756.29184631 Hartree Al 0.0246714124 0.6769645141 -1.4849363179 O -0.4768347208 2.5852493411 -1.0747396308 H 0.0410298351 3.3640648132 -0.7385440623 H -1.3443880384 2.6296622241 -0.6127465396 O 1.9274316977 1.1301714243 -1.6946422858 H 2.1834122229 1.4820397985 -2.5777008568 H 2.5496203912 1.5246357256 -1.0456995780 O -1.5711626184 0.1543897464 -1.1315666987 H -2.3668547121 -0.1733296220 -1.5591221838 H -23.7882875315 0.4119244601 8.2868866661 O 0.5858134769 -1.1167674829 -2.2301376394 H 1.4757642296 -1.5045920155 -2.4043773136 H -0.0568448946 -1.8521303866 -2.1731435543 O 0.0281488762 1.2655633878 -3.4051719145 H -0.1669961745 0.6235410833 -4.1288384365 H -0.4175060648 2.1099322777 -3.6461641567 O 0.4788716128 0.2464613990 0.3675736290 H 1.2430078228 0.0218338830 0.9437552298 H -0.3486848219 -0.1177758673 0.7533931358 N -22.8130332582 0.6509326207 8.5537770242 H -22.1728567923 -0.0949059705 8.1917849305 H -22.6029635286 1.6311069296 8.1401965794 H -22.8004330119 0.7183225044 9.6235981148 23 # ORCA AIMD Position Step 892, t=892.00 fs, E_Pot=-756.29274377 Hartree Al 0.0263337572 0.6753617379 -1.4863841481 O -0.4719740859 2.5851546942 -1.0768899816 H 0.0420039676 3.3619948652 -0.7424362095 H -1.3359593135 2.6280609034 -0.6189856587 O 1.9306271231 1.1292547207 -1.6986239622 H 2.1908044247 1.4877386806 -2.5763147608 H 2.5451772831 1.5250459449 -1.0497381554 O -1.5666542153 0.1559361386 -1.1306101309 H -2.3623038981 -0.1729270668 -1.5629904505 H -23.8152723401 0.4096432437 8.3068815250 O 0.5902037327 -1.1159495442 -2.2307936307 H 1.4781925375 -1.5023457263 -2.4104874348 H -0.0520870432 -1.8512280405 -2.1678628412 O 0.0325116362 1.2673377647 -3.4061941593 H -0.1647466233 0.6244471554 -4.1294009494 H -0.4133205186 2.1116899671 -3.6553035384 O 0.4810163722 0.2462624973 0.3658401519 H 1.2443773283 0.0234761032 0.9371990242 H -0.3469992601 -0.1127757274 0.7602682742 N -22.8380607262 0.6524792426 8.5637891316 H -22.2000654951 -0.0929701700 8.2132393101 H -22.6309920724 1.6197287733 8.1516496476 H -22.8239101177 0.7052053495 9.6317758977 23 # ORCA AIMD Position Step 893, t=893.00 fs, E_Pot=-756.29386563 Hartree Al 0.0280327530 0.6736675616 -1.4878884805 O -0.4667545523 2.5851745757 -1.0789831208 H 0.0424349677 3.3574394455 -0.7479299094 H -1.3313188066 2.6250785452 -0.6251826521 O 1.9338237832 1.1285148218 -1.7026615689 H 2.1984850012 1.4930382043 -2.5759129929 H 2.5425228984 1.5252910164 -1.0514414340 O -1.5620674535 0.1575373697 -1.1295541773 H -2.3599359590 -0.1727046549 -1.5677210875 H -23.8426672283 0.4065432486 8.3254447841 O 0.5947254071 -1.1149760104 -2.2314842904 H 1.4794747139 -1.4996253075 -2.4160212988 H -0.0487058341 -1.8516781825 -2.1620832171 O 0.0367226791 1.2691226340 -3.4073511332 H -0.1620594332 0.6261075038 -4.1286823056 H -0.4089842844 2.1125640856 -3.6639400471 O 0.4831434152 0.2461353818 0.3640850000 H 1.2457510511 0.0246120984 0.9306729377 H -0.3461295629 -0.1084804357 0.7682082061 N -22.8633189936 0.6547016263 8.5742949544 H -22.2266298469 -0.0886959287 8.2351086372 H -22.6586548276 1.5978273226 8.1670346255 H -22.8449328210 0.6917000607 9.6302427844 23 # ORCA AIMD Position Step 894, t=894.00 fs, E_Pot=-756.29380520 Hartree Al 0.0298016936 0.6719014620 -1.4894569797 O -0.4612461479 2.5851515893 -1.0811003439 H 0.0438685928 3.3527993113 -0.7539670770 H -1.3310346211 2.6208479629 -0.6309908015 O 1.9369958190 1.1279356126 -1.7067577529 H 2.2063016576 1.4979090144 -2.5768204202 H 2.5421554859 1.5256211589 -1.0501567606 O -1.5575857388 0.1591231072 -1.1284681068 H -2.3577982915 -0.1718403377 -1.5722066119 H -23.8699846170 0.4027351204 8.3422384589 O 0.5992564059 -1.1138692368 -2.2321912191 H 1.4806739592 -1.4968906659 -2.4211772918 H -0.0459775039 -1.8527757805 -2.1559173275 O 0.0407563290 1.2709502151 -3.4086541510 H -0.1588985308 0.6280806790 -4.1269801000 H -0.4042507169 2.1123097004 -3.6716747432 O 0.4851058004 0.2460701501 0.3622979279 H 1.2484825192 0.0248831035 0.9251548558 H -0.3448752697 -0.1043301044 0.7764348760 N -22.8889974038 0.6571017259 8.5853131037 H -22.2514387098 -0.0837717641 8.2558547515 H -22.6845335837 1.5726122833 8.1836972500 H -22.8635653174 0.6790978102 9.6231286707 23 # ORCA AIMD Position Step 895, t=895.00 fs, E_Pot=-756.29265427 Hartree Al 0.0316761364 0.6700841545 -1.4910972058 O -0.4556220023 2.5849184229 -1.0832791547 H 0.0477445105 3.3505502372 -0.7593975931 H -1.3338630564 2.6155407283 -0.6369049143 O 1.9401829704 1.1275437653 -1.7108739704 H 2.2140677290 1.5022238781 -2.5788901730 H 2.5436001890 1.5256912528 -1.0464185000 O -1.5533792941 0.1606290597 -1.1274168142 H -2.3540932496 -0.1695818053 -1.5754102177 H -23.8966446115 0.3984300817 8.3570695746 O 0.6036554417 -1.1126714063 -2.2328921021 H 1.4829054745 -1.4946253404 -2.4261801087 H -0.0428696278 -1.8534718099 -2.1495278281 O 0.0446147165 1.2728390826 -3.4100813747 H -0.1553341364 0.6296293756 -4.1249588281 H -0.3991533418 2.1112127689 -3.6782964789 O 0.4868083854 0.2460461179 0.3605014759 H 1.2532245156 0.0241348264 0.9210794603 H -0.3421224012 -0.0998086698 0.7841871119 N -22.9153089941 0.6589947610 8.5967466054 H -22.2737766358 -0.0796243073 8.2741577115 H -22.7068437224 1.5535935388 8.1979245864 H -22.8799717243 0.6686192451 9.6170266507 23 # ORCA AIMD Position Step 896, t=896.00 fs, E_Pot=-756.29226662 Hartree Al 0.0336915512 0.6682373335 -1.4928165611 O -0.4500675450 2.5843736606 -1.0855021741 H 0.0545827014 3.3519958331 -0.7635120268 H -1.3373885965 2.6094122678 -0.6439007710 O 1.9434710825 1.1273956833 -1.7149414538 H 2.2215818447 1.5057917607 -2.5816069792 H 2.5457016401 1.5247393175 -1.0416645570 O -1.5495447340 0.1620214951 -1.1264309822 H -2.3480843333 -0.1656215738 -1.5768607049 H -23.9222644690 0.3938845121 8.3698569378 O 0.6078259273 -1.1114259205 -2.2335713541 H 1.4867855420 -1.4930952191 -2.4311603922 H -0.0385162833 -1.8529117311 -2.1430747098 O 0.0483209879 1.2747803296 -3.4115956790 H -0.1514709230 0.6300205625 -4.1233417847 H -0.3939790403 2.1100035475 -3.6837923841 O 0.4882606300 0.2460388809 0.3587487989 H 1.2595814988 0.0225106610 0.9181037721 H -0.3373463493 -0.0946572210 0.7910051822 N -22.9423822227 0.6597865117 8.6083913541 H -22.2936813487 -0.0769347477 8.2891804447 H -22.7242705550 1.5484937659 8.2066657395 H -22.8943839220 0.6612209396 9.6188998254 23 # ORCA AIMD Position Step 897, t=897.00 fs, E_Pot=-756.29333542 Hartree Al 0.0358754922 0.6663831561 -1.4946201825 O -0.4446882699 2.5835279956 -1.0877107598 H 0.0635590471 3.3565562499 -0.7663483630 H -1.3391746758 2.6028248654 -0.6528460901 O 1.9469463027 1.1275477309 -1.7188835635 H 2.2286739835 1.5084397710 -2.5843457624 H 2.5472417332 1.5219856202 -1.0375481051 O -1.5460831821 0.1633052400 -1.1254983951 H -2.3404086676 -0.1602218570 -1.5768309622 H -23.9468651043 0.3893352774 8.3805980317 O 0.6117543437 -1.1101626462 -2.2342279456 H 1.4921098519 -1.4922084737 -2.4360700265 H -0.0325872848 -1.8508396162 -2.1366631399 O 0.0519017766 1.2767327348 -3.4131665854 H -0.1473713059 0.6288568749 -4.1225789830 H -0.3891410800 2.1095679127 -3.6882870319 O 0.4895757524 0.2460299799 0.3571052129 H 1.2663278026 0.0203885606 0.9152936492 H -0.3308565476 -0.0889652684 0.7968673384 N -22.9701191103 0.6593272395 8.6199904558 H -22.3119856805 -0.0755018159 8.3006704932 H -22.7371003976 1.5583508223 8.2097290072 H -22.9071442688 0.6575067351 9.6328180184 23 # ORCA AIMD Position Step 898, t=898.00 fs, E_Pot=-756.29420879 Hartree Al 0.0382495593 0.6645452107 -1.4965103183 O -0.4394679811 2.5824853285 -1.0898393441 H 0.0727927177 3.3620976494 -0.7685692520 H -1.3377652640 2.5962315676 -0.6640479352 O 1.9506520420 1.1280272901 -1.7226416247 H 2.2352545846 1.5100918789 -2.5866219572 H 2.5475172613 1.5170067673 -1.0352482952 O -1.5429166923 0.1645163409 -1.1245691094 H -2.3328754152 -0.1541246282 -1.5762441437 H -23.9709022366 0.3849658041 8.3893739471 O 0.6155095845 -1.1088876372 -2.2348763470 H 1.4979561702 -1.4915552916 -2.4406897586 H -0.0254148234 -1.8477332904 -2.1303155422 O 0.0553711589 1.2786334792 -3.4147880171 H -0.1430120009 0.6262798472 -4.1226553671 H -0.3849938921 2.1105656782 -3.6919378239 O 0.4909216341 0.2460149116 0.3556192481 H 1.2720526211 0.0182046294 0.9116053759 H -0.3236899507 -0.0831159934 0.8021508166 N -22.9981594370 0.6579748627 8.6313879016 H -22.3300915483 -0.0744394046 8.3089248444 H -22.7475321273 1.5768730740 8.2101456578 H -22.9188825812 0.6577276017 9.6573988405 23 # ORCA AIMD Position Step 899, t=899.00 fs, E_Pot=-756.29374810 Hartree Al 0.0408296525 0.6627448687 -1.4984887593 O -0.4342849856 2.5813728921 -1.0918563090 H 0.0802039763 3.3661128619 -0.7710027157 H -1.3331725434 2.5901038036 -0.6771068550 O 1.9545701539 1.1288162674 -1.7261946289 H 2.2413672583 1.5108375037 -2.5882908281 H 2.5466634244 1.5099352626 -1.0350304722 O -1.5399371932 0.1657009750 -1.1235823137 H -2.3275956085 -0.1481851496 -1.5762149885 H -23.9950949146 0.3809195713 8.3963876480 O 0.6192082692 -1.1075811956 -2.2355405616 H 1.5031637807 -1.4906086766 -2.4447395611 H -0.0178248806 -1.8446067126 -2.1239654762 O 0.0587259880 1.2804230764 -3.4164826251 H -0.1382972078 0.6229343063 -4.1231421052 H -0.3816613976 2.1131091859 -3.6948406270 O 0.4924537298 0.2460048790 0.3543018427 H 1.2758570416 0.0162558367 0.9063755660 H -0.3172015611 -0.0776011686 0.8074253502 N -23.0260245978 0.6562991210 8.6426399697 H -22.3495618437 -0.0726240019 8.3146266309 H -22.7586673546 1.5949910360 8.2121160915 H -22.9306243023 0.6617709697 9.6866671486 23 # ORCA AIMD Position Step 900, t=900.00 fs, E_Pot=-756.29275503 Hartree Al 0.0436279522 0.6609988131 -1.5005584706 O -0.4289654193 2.5802702919 -1.0937870677 H 0.0843624939 3.3669202990 -0.7741785318 H -1.3268049070 2.5848547677 -0.6910439695 O 1.9586247505 1.1298534833 -1.7295629238 H 2.2471955759 1.5109342470 -2.5895813009 H 2.5456409544 1.5014296043 -1.0361946054 O -1.5370768787 0.1668872164 -1.1225032316 H -2.3258573747 -0.1429135775 -1.5774300177 H -24.0200388392 0.3773744668 8.4020121363 O 0.6229572825 -1.1062096515 -2.2362431135 H 1.5069059071 -1.4889690331 -2.4480152393 H -0.0107402716 -1.8425533370 -2.1175015428 O 0.0619493746 1.2820679774 -3.4182889952 H -0.1331239233 0.6197047769 -4.1234635053 H -0.3789852913 2.1166923805 -3.6969886267 O 0.4942532939 0.2460201913 0.3531269892 H 1.2777702052 0.0145754405 0.8996030377 H -0.3124751688 -0.0727789949 0.8131294705 N -23.0533000863 0.6547874640 8.6539483635 H -22.3716785117 -0.0691740890 8.3186059229 H -22.7732804881 1.6053460094 8.2189442246 H -22.9436282404 0.6691616817 9.7133798465 23 # ORCA AIMD Position Step 901, t=901.00 fs, E_Pot=-756.29253870 Hartree Al 0.0466536759 0.6593200109 -1.5027229300 O -0.4233531146 2.5791715457 -1.0957077847 H 0.0849512651 3.3643286823 -0.7780724739 H -1.3208657691 2.5807859597 -0.7046363742 O 1.9627044615 1.1310529233 -1.7327926717 H 2.2530162730 1.5107470743 -2.5909654782 H 2.5459042399 1.4924461885 -1.0374229251 O -1.5343578725 0.1680666561 -1.1213480512 H -2.3274151844 -0.1382074800 -1.5797405478 H -24.0458986766 0.3746024318 8.4068020968 O 0.6268004882 -1.1047480192 -2.2369939003 H 1.5090552963 -1.4865258709 -2.4504782024 H -0.0047386860 -1.8422332300 -2.1108508912 O 0.0650187498 1.2835672399 -3.4202386535 H -0.1274586498 0.6173848931 -4.1232128414 H -0.3766163849 2.1204019952 -3.6983064519 O 0.4962964121 0.2460800042 0.3520502499 H 1.2787402814 0.0129220240 0.8919399610 H -0.3098446761 -0.0686990513 0.8192898839 N -23.0797386019 0.6537342999 8.6655179152 H -22.3970600964 -0.0638346622 8.3216004504 H -22.7931696869 1.6040872974 8.2322257006 H -22.9590648333 0.6791302811 9.7319418838 23 # ORCA AIMD Position Step 902, t=902.00 fs, E_Pot=-756.29340233 Hartree Al 0.0499120312 0.6577199452 -1.5049826592 O -0.4173826737 2.5779800659 -1.0977161727 H 0.0828299604 3.3597429980 -0.7820701534 H -1.3173359769 2.5780594659 -0.7168907389 O 1.9667002883 1.1323332166 -1.7359266706 H 2.2591146891 1.5106393612 -2.5929000589 H 2.5488186519 1.4838681912 -1.0374555801 O -1.5318870592 0.1691981863 -1.1201799646 H -2.3306384890 -0.1334401742 -1.5822401035 H -24.0722429106 0.3729909443 8.4114850935 O 0.6306923828 -1.1032000821 -2.2377837384 H 1.5102416027 -1.4834893075 -2.4522747891 H 0.0002375255 -1.8435325902 -2.1040553715 O 0.0679180368 1.2849444087 -3.4223340592 H -0.1213970450 0.6163869780 -4.1224037159 H -0.3742085028 2.1233192521 -3.6987438477 O 0.4984677494 0.2461942529 0.3510318386 H 1.2802460019 0.0108752358 0.8844282987 H -0.3087608002 -0.0650774458 0.8254398062 N -23.1052900994 0.6532212865 8.6774647580 H -22.4254973438 -0.0571168341 8.3241174452 H -22.8189300969 1.5911557254 8.2517419575 H -22.9777443882 0.6907244770 9.7397539100 23 # ORCA AIMD Position Step 903, t=903.00 fs, E_Pot=-756.29438758 Hartree Al 0.0533999085 0.6562089190 -1.5073337842 O -0.4111248884 2.5765389971 -1.0998939627 H 0.0797061906 3.3556996908 -0.7851513031 H -1.3169406110 2.5766940541 -0.7274527033 O 1.9705509386 1.1336467574 -1.7389719378 H 2.2656960163 1.5108682213 -2.5955874790 H 2.5550292818 1.4761401862 -1.0358436723 O -1.5297945234 0.1702326685 -1.1190793049 H -2.3334207979 -0.1278410196 -1.5837677611 H -24.0982291602 0.3729672900 8.4168826665 O 0.6345167090 -1.1016014464 -2.2385870710 H 1.5116036359 -1.4802903821 -2.4536784626 H 0.0048238176 -1.8456286146 -2.0972882034 O 0.0706476183 1.2862296042 -3.4245397665 H -0.1151604603 0.6166614846 -4.1215079548 H -0.3715872053 2.1248805594 -3.6983643401 O 0.5006253318 0.2463600912 0.3500559630 H 1.2835789343 0.0080350966 0.8780216183 H -0.3081122026 -0.0614499200 0.8308078708 N -23.1300953219 0.6531059569 8.6897857873 H -22.4560250611 -0.0502020326 8.3264073826 H -22.8498588563 1.5703015963 8.2754678307 H -22.9999524381 0.7029298536 9.7376934187 23 # ORCA AIMD Position Step 904, t=904.00 fs, E_Pot=-756.29428164 Hartree Al 0.0571079384 0.6547954295 -1.5097686997 O -0.4047584557 2.5746987352 -1.1022761241 H 0.0773723669 3.3547495271 -0.7863227572 H -1.3187689965 2.5765860277 -0.7367060224 O 1.9742683718 1.1349934345 -1.7418892465 H 2.2728258844 1.5115155658 -2.5988374221 H 2.5641668685 1.4691208068 -1.0332972582 O -1.5281614207 0.1711405028 -1.1181064667 H -2.3342608080 -0.1209067013 -1.5835165021 H -24.1230587033 0.3748536640 8.4237728718 O 0.6381444061 -1.1000059405 -2.2393740403 H 1.5142611167 -1.4773575687 -2.4549643692 H 0.0098842803 -1.8474096489 -2.0907922290 O 0.0732293332 1.2874410693 -3.4267899344 H -0.1090433297 0.6177899334 -4.1213141931 H -0.3688483627 2.1250930810 -3.6973875207 O 0.5026801483 0.2465626652 0.3491381842 H 1.2891493388 0.0042265066 0.8731203318 H -0.3067762308 -0.0573962399 0.8346669994 N -23.1544526499 0.6530207912 8.7023659511 H -22.4872402113 -0.0446037366 8.3285525554 H -22.8840233581 1.5487690266 8.2997321455 H -23.0254024985 0.7148026006 9.7300487079 23 # ORCA AIMD Position Step 905, t=905.00 fs, E_Pot=-756.29329050 Hartree Al 0.0610233011 0.6534855741 -1.5122780733 O -0.3984747940 2.5724015266 -1.1048359703 H 0.0767916482 3.3580599235 -0.7851647488 H -1.3208036968 2.5775403583 -0.7454980371 O 1.9779266555 1.1364107103 -1.7446120028 H 2.2804229604 1.5124888628 -2.6021159726 H 2.5750882702 1.4622483798 -1.0313705943 O -1.5269751792 0.1719265685 -1.1172773337 H -2.3329483434 -0.1126271896 -1.5814159886 H -24.1464741907 0.3787127284 8.4327314038 O 0.6414986699 -1.0984659577 -2.2401257457 H 1.5187606533 -1.4748800956 -2.4562730281 H 0.0160768566 -1.8480044612 -2.0847759649 O 0.0757021049 1.2885717493 -3.4290109935 H -0.1033234500 0.6192489455 -4.1226313205 H -0.3663358428 2.1245012055 -3.6961567165 O 0.5046460715 0.2467805669 0.3483164362 H 1.2962215974 -0.0004087634 0.8693968032 H -0.3041213892 -0.0527221675 0.8366498435 N -23.1787278890 0.6524647159 8.7149853979 H -22.5177687950 -0.0416711227 8.3306397103 H -22.9188039785 1.5355546390 8.3200314928 H -23.0533205612 0.7255949696 9.7237413309 23 # ORCA AIMD Position Step 906, t=906.00 fs, E_Pot=-756.29309887 Hartree Al 0.0651264963 0.6522824210 -1.5148507540 O -0.3923877868 2.5697281960 -1.1074936746 H 0.0776672188 3.3646712976 -0.7821254843 H -1.3209373505 2.5792912624 -0.7546917318 O 1.9816222319 1.1379469680 -1.7470783483 H 2.2883016627 1.5135954846 -2.6047670404 H 2.5864569714 1.4548924646 -1.0317173785 O -1.5261251963 0.1726291899 -1.1165635548 H -2.3305988925 -0.1034648724 -1.5781432207 H -24.1689661188 0.3842724535 8.4440317876 O 0.6445904495 -1.0970170641 -2.2408434818 H 1.5248088688 -1.4726969287 -2.4575427035 H 0.0235508756 -1.8471476340 -2.0793326934 O 0.0781085023 1.2895862931 -3.4311468196 H -0.0981830491 0.6207149007 -4.1259729597 H -0.3645109033 2.1239245602 -3.6950483495 O 0.5066333206 0.2469959845 0.3476274869 H 1.3032733349 -0.0054957428 0.8660391434 H -0.3002599804 -0.0475344091 0.8368874505 N -23.2031925994 0.6510648200 8.7273307138 H -22.5467207947 -0.0420896520 8.3329607115 H -22.9521276035 1.5373045319 8.3329352786 H -23.0827139925 0.7347979479 9.7261275758 23 # ORCA AIMD Position Step 907, t=907.00 fs, E_Pot=-756.29421062 Hartree Al 0.0693903589 0.6511876853 -1.5174728500 O -0.3865043550 2.5668711870 -1.1101455761 H 0.0787825901 3.3719421570 -0.7783530146 H -1.3178946669 2.5815264117 -0.7648017606 O 1.9854279849 1.1396340710 -1.7492573317 H 2.2962342847 1.5146422121 -2.6062849710 H 2.5973203498 1.4466732903 -1.0353488316 O -1.5254396849 0.1733049020 -1.1159090046 H -2.3291639461 -0.0941588789 -1.5748481149 H -24.1917572698 0.3909220398 8.4575829188 O 0.6475101395 -1.0956687456 -2.2415474262 H 1.5314160887 -1.4703691251 -2.4585441172 H 0.0318654100 -1.8452809182 -2.0744140824 O 0.0804762298 1.2904320119 -3.4331772429 H -0.0936671661 0.6222687107 -4.1313413070 H -0.3637478301 2.1240598296 -3.6943487076 O 0.5087967131 0.2472043672 0.3470811310 H 1.3087094054 -0.0106175428 0.8622187660 H -0.2959890736 -0.0422004368 0.8359547604 N -23.2278588284 0.6488942305 8.7390861674 H -22.5738784294 -0.0456607754 8.3360936648 H -22.9836870173 1.5538076983 8.3381985816 H -23.1127810347 0.7420181891 9.7413805865 23 # ORCA AIMD Position Step 908, t=908.00 fs, E_Pot=-756.29512252 Hartree Al 0.0737785267 0.6502019713 -1.5201279025 O -0.3807480854 2.5640488796 -1.1127054826 H 0.0788365293 3.3768931614 -0.7751605639 H -1.3117144151 2.5839100668 -0.7758499321 O 1.9893637555 1.1414718942 -1.7511613887 H 2.3040243447 1.5155281320 -2.6065436758 H 2.6074776253 1.4376087204 -1.0421954666 O -1.5247526214 0.1740040781 -1.1152646618 H -2.3304023705 -0.0853514220 -1.5725780235 H -24.2163576949 0.3978576183 8.4730080642 O 0.6503840971 -1.0944032400 -2.2422669726 H 1.5374102373 -1.4674042551 -2.4590107712 H 0.0401609549 -1.8433568564 -2.0698512244 O 0.0828066523 1.2910629760 -3.4351230807 H -0.0896926465 0.6243718032 -4.1382433338 H -0.3641451685 2.1251230481 -3.6941452081 O 0.5112675448 0.2474187835 0.3466474834 H 1.3115828376 -0.0155302501 0.8575288407 H -0.2924378130 -0.0371946215 0.8346291653 N -23.2524944855 0.6464824567 8.7501205156 H -22.5996533796 -0.0514097634 8.3408281685 H -23.0147764800 1.5780306095 8.3388073472 H -23.1432101514 0.7467628448 9.7677837007 23 # ORCA AIMD Position Step 909, t=909.00 fs, E_Pot=-756.29484630 Hartree Al 0.0782524426 0.6493208981 -1.5228009063 O -0.3749995273 2.5614200770 -1.1151384206 H 0.0771880936 3.3775269140 -0.7734814280 H -1.3037630889 2.5861077307 -0.7874113363 O 1.9933944957 1.1434308522 -1.7528432675 H 2.3115570676 1.5162833902 -2.6058729291 H 2.6175305895 1.4280633716 -1.0511190634 O -1.5239701546 0.1747509164 -1.1146218304 H -2.3348637057 -0.0772494545 -1.5717096664 H -24.2439099644 0.4043080735 8.4898474526 O 0.6533206303 -1.0931873181 -2.2430273214 H 1.5419677750 -1.4634778915 -2.4587686600 H 0.0475455845 -1.8423870174 -2.0654402823 O 0.0850765743 1.2914630051 -3.4370357381 H -0.0860990007 0.6276375595 -4.1459241899 H -0.3654597242 2.1267403746 -3.6942973942 O 0.5140992264 0.2476662053 0.3462647164 H 1.3119725364 -0.0202952401 0.8521865914 H -0.2905392488 -0.0328903730 0.8335441263 N -23.2768222575 0.6444979579 8.7605696672 H -22.6248397913 -0.0579791703 8.3479624527 H -23.0470011972 1.6007096717 8.3389181784 H -23.1740712705 0.7484222902 9.7988466637 23 # ORCA AIMD Position Step 910, t=910.00 fs, E_Pot=-756.29405322 Hartree Al 0.0827773116 0.6485372724 -1.5254794295 O -0.3691492202 2.5590349537 -1.1174680881 H 0.0741964358 3.3735324769 -0.7735650531 H -1.2961659238 2.5877995807 -0.7988384096 O 1.9974524198 1.1454649838 -1.7543769899 H 2.3187917480 1.5170463492 -2.6049488376 H 2.6285807594 1.4185722310 -1.0603431839 O -1.5230994187 0.1755380877 -1.1140230080 H -2.3415114575 -0.0695527113 -1.5717555777 H -24.2745288520 0.4097250428 8.5077837223 O 0.6563625968 -1.0919930859 -2.2438365422 H 1.5449909429 -1.4585877985 -2.4578264880 H 0.0535029393 -1.8429413816 -2.0610663238 O 0.0872497345 1.2916533163 -3.4389749882 H -0.0827242956 0.6325153868 -4.1536920496 H -0.3671988221 2.1281438518 -3.6944972792 O 0.5172418241 0.2479772110 0.3458606348 H 1.3109343177 -0.0252771324 0.8469846765 H -0.2905473403 -0.0293982739 0.8328844038 N -23.3007076752 0.6434518789 8.7707180438 H -22.6502736794 -0.0640896163 8.3580787777 H -23.0812934038 1.6145045508 8.3419539372 H -23.2054531666 0.7465024070 9.8269751147 23 # ORCA AIMD Position Step 911, t=911.00 fs, E_Pot=-756.29389269 Hartree Al 0.0873247913 0.6478440278 -1.5281532040 O -0.3631543700 2.5568281198 -1.1197603068 H 0.0711733369 3.3663684014 -0.7749122431 H -1.2909009534 2.5886926334 -0.8095781566 O 2.0014742097 1.1475330338 -1.7558261934 H 2.3257128216 1.5179930816 -2.6045568041 H 2.6416608698 1.4095689710 -1.0681756635 O -1.5222172048 0.1763391704 -1.1135398730 H -2.3483212816 -0.0616837695 -1.5717066752 H -24.3070298150 0.4138448751 8.5267320071 O 0.6594674889 -1.0908163650 -2.2446797883 H 1.5471477285 -1.4530658533 -2.4563805903 H 0.0581311848 -1.8448535037 -2.0567870228 O 0.0892905567 1.2916819901 -3.4409849668 H -0.0794567864 0.6390658391 -4.1611640110 H -0.3688167593 2.1285473210 -3.6943806332 O 0.5205614285 0.2483753222 0.3453771462 H 1.3100237895 -0.0310139525 0.8429864342 H -0.2918923439 -0.0265329929 0.8323151169 N -23.3242200654 0.6435826957 8.7808394211 H -22.6765706786 -0.0688372459 8.3713980343 H -23.1176638904 1.6155921322 8.3498498895 H -23.2372084979 0.7408704356 9.8464073733 23 # ORCA AIMD Position Step 912, t=912.00 fs, E_Pot=-756.29470581 Hartree Al 0.0918637024 0.6472332141 -1.5308093343 O -0.3570775118 2.5546543511 -1.1220927304 H 0.0699998761 3.3587386910 -0.7764618355 H -1.2888723900 2.5885165290 -0.8194362383 O 2.0054431707 1.1496189385 -1.7572141665 H 2.3322573227 1.5192345199 -2.6052810939 H 2.6570729545 1.4011443796 -1.0737730432 O -1.5214008384 0.1771308122 -1.1132442517 H -2.3532452315 -0.0531085083 -1.5705584075 H -24.3393686680 0.4165861539 8.5467043039 O 0.6625284664 -1.0896802872 -2.2455247646 H 1.5495820611 -1.4474569073 -2.4547392046 H 0.0620576121 -1.8473099670 -2.0528245712 O 0.0911776698 1.2916033899 -3.4430787825 H -0.0762588340 0.6468808978 -4.1683719743 H -0.3699344053 2.1275483522 -3.6936528401 O 0.5239066883 0.2488680210 0.3447906403 H 1.3105134298 -0.0379636311 0.8410459023 H -0.2934792985 -0.0239325919 0.8311697279 N -23.3475929322 0.6448423131 8.7911146605 H -22.7039137908 -0.0718939767 8.3876716066 H -23.1552502549 1.6040414086 8.3628573207 H -23.2688791792 0.7318785572 9.8546434967 23 # ORCA AIMD Position Step 913, t=913.00 fs, E_Pot=-756.29564249 Hartree Al 0.0963620799 0.6466978804 -1.5334321414 O -0.3510706851 2.5523617400 -1.1245195909 H 0.0723951989 3.3533900003 -0.7770714693 H -1.2894607882 2.5870621609 -0.8286529966 O 2.0094111429 1.1517393785 -1.7585173266 H 2.3382604529 1.5207411366 -2.6072724748 H 2.6740733645 1.3929910043 -1.0774716329 O -1.5206685361 0.1779092060 -1.1131751410 H -2.3552033292 -0.0436159676 -1.5678386632 H -24.3694456441 0.4179093334 8.5676084210 O 0.6654284155 -1.0886238935 -2.2463357304 H 1.5533605524 -1.4422910445 -2.4531870243 H 0.0661101244 -1.8492638857 -2.0494757017 O 0.0929102688 1.2914570693 -3.4452387272 H -0.0731481093 0.6551990206 -4.1756749897 H -0.3704694693 2.1253422880 -3.6921602975 O 0.5271841210 0.2494415393 0.3441190849 H 1.3126936025 -0.0462472308 0.8413746984 H -0.2942052123 -0.0212441993 0.8287906815 N -23.3711448840 0.6469079707 8.8016229567 H -22.7320354168 -0.0734978059 8.4062022695 H -23.1924688257 1.5837973630 8.3795221972 H -23.2997595360 0.7203459538 9.8527252773 23 # ORCA AIMD Position Step 914, t=914.00 fs, E_Pot=-756.29549038 Hartree Al 0.1007902154 0.6462320302 -1.5360049451 O -0.3452985512 2.5498794325 -1.1270457836 H 0.0791003632 3.3516476228 -0.7761392693 H -1.2908752953 2.5842358580 -0.8377225414 O 2.0134848011 1.1539343611 -1.7596878719 H 2.3434608324 1.5223352876 -2.6102089928 H 2.6911336258 1.3845726923 -1.0804831025 O -1.5199507317 0.1786963468 -1.1133254038 H -2.3545262712 -0.0334042392 -1.5638255903 H -24.3959112564 0.4177122792 8.5890988140 O 0.6681019426 -1.0876841750 -2.2470902067 H 1.5589192090 -1.4378572884 -2.4518550957 H 0.0709187959 -1.8499393942 -2.0469828879 O 0.0945070380 1.2912538879 -3.4474317590 H -0.0701527692 0.6631635661 -4.1835276554 H -0.3706403240 2.1226855589 -3.6899006818 O 0.5304019122 0.2500638962 0.3434112965 H 1.3156911859 -0.0555455653 0.8434206471 H -0.2934401643 -0.0182794919 0.8248245205 N -23.3952090652 0.6492115660 8.8123552971 H -22.7603340286 -0.0743109514 8.4259560248 H -23.2272445916 1.5623394259 8.3967959836 H -23.3290095668 0.7074533891 9.8451015770 23 # ORCA AIMD Position Step 915, t=915.00 fs, E_Pot=-756.29439909 Hartree Al 0.1051247164 0.6458307385 -1.5385137219 O -0.3398519656 2.5472633030 -1.1296239400 H 0.0894738194 3.3526200586 -0.7739695237 H -1.2910530066 2.5801028370 -0.8471021537 O 2.0177814376 1.1562478553 -1.7606878074 H 2.3475712813 1.5237633669 -2.6134781446 H 2.7066300739 1.3753810017 -1.0841819212 O -1.5191016205 0.1795335599 -1.1136478569 H -2.3527888411 -0.0229714574 -1.5594352295 H -24.4186703693 0.4157897247 8.6105408152 O 0.6705704574 -1.0868802301 -2.2477890740 H 1.5658140157 -1.4340984583 -2.4506652859 H 0.0766482794 -1.8491764363 -2.0454318921 O 0.0959959609 1.2909745451 -3.4496327174 H -0.0672565025 0.6701390790 -4.1921930454 H -0.3708348485 2.1205986432 -3.6869622010 O 0.5336583611 0.2506986703 0.3427201261 H 1.3179522290 -0.0652499990 0.8461555649 H -0.2912834715 -0.0150804572 0.8193571809 N -23.4200606780 0.6510769416 8.8232180230 H -22.7880826193 -0.0751773899 8.4457469379 H -23.2574976361 1.5487702367 8.4108449486 H -23.3557910901 0.6945424272 9.8387652409 23 # ORCA AIMD Position Step 916, t=916.00 fs, E_Pot=-756.29406154 Hartree Al 0.1093471592 0.6454896765 -1.5409472059 O -0.3347139118 2.5446624529 -1.1321814569 H 0.1018282585 3.3537495120 -0.7715772552 H -1.2885488617 2.5748877212 -0.8569623848 O 2.0223805397 1.1587071011 -1.7615120278 H 2.3503768984 1.5248088144 -2.6164686326 H 2.7194981691 1.3651501952 -1.0894358250 O -1.5179473588 0.1804670960 -1.1140809541 H -2.3520417401 -0.0128904107 -1.5558053199 H -24.4388956679 0.4118715408 8.6310761970 O 0.6729324553 -1.0862041313 -2.2484545749 H 1.5729354143 -1.4306988028 -2.4493889418 H 0.0829377981 -1.8474973102 -2.0447253637 O 0.0973996321 1.2905837905 -3.4518418303 H -0.0643778718 0.6759046791 -4.2015466754 H -0.3713983323 2.1199452157 -3.6834383370 O 0.5370885837 0.2513204186 0.3420749911 H 1.3180314619 -0.0747363635 0.8485626777 H -0.2885065848 -0.0118846127 0.8128533069 N -23.4458262669 0.6520199322 8.8340355239 H -22.8146749421 -0.0768027030 8.4644564007 H -23.2819335469 1.5495356259 8.4189757780 H -23.3794168868 0.6828681451 9.8409781915 23 # ORCA AIMD Position Step 917, t=917.00 fs, E_Pot=-756.29504357 Hartree Al 0.1134415799 0.6452051063 -1.5432964464 O -0.3297805211 2.5422372480 -1.1346596392 H 0.1142077822 3.3521996237 -0.7701150766 H -1.2830846270 2.5689483000 -0.8670747509 O 2.0272868744 1.1613087462 -1.7621933807 H 2.3518244617 1.5253966774 -2.6188425736 H 2.7296319805 1.3539460009 -1.0962224808 O -1.5163580054 0.1815292407 -1.1145814696 H -2.3537424299 -0.0035501971 -1.5537418464 H -24.4586678151 0.4057185855 8.6497594582 O 0.6753175390 -1.0856225276 -2.2491182438 H 1.5790273862 -1.4272900097 -2.4477729982 H 0.0890591915 -1.8458898761 -2.0446349944 O 0.0987212543 1.2900540390 -3.4540872669 H -0.0613862517 0.6806714448 -4.2110541898 H -0.3724219018 2.1210387158 -3.6793531145 O 0.5407985378 0.2519245452 0.3414684078 H 1.3152614249 -0.0836299395 0.8500603205 H -0.2862357378 -0.0090129445 0.8059510219 N -23.4723958503 0.6520464081 8.8446240181 H -22.8398093512 -0.0794775629 8.4812222683 H -23.3007651470 1.5641074537 8.4216377047 H -23.3995405500 0.6734060142 9.8557044058 23 # ORCA AIMD Position Step 918, t=918.00 fs, E_Pot=-756.29588634 Hartree Al 0.1173911824 0.6449730552 -1.5455536644 O -0.3249067810 2.5400797582 -1.1370466031 H 0.1251554538 3.3462019833 -0.7702996340 H -1.2756104875 2.5627176938 -0.8768414958 O 2.0324226142 1.1640164503 -1.7627943679 H 2.3520754156 1.5256435379 -2.6206694568 H 2.7379204086 1.3421409401 -1.1036208871 O -1.5143065211 0.1827268853 -1.1151528271 H -2.3578218642 0.0050155215 -1.5532591524 H -24.4802518035 0.3972781270 8.6657827849 O 0.6778276807 -1.0850909260 -2.2498049644 H 1.5832824704 -1.4236756746 -2.4456800397 H 0.0942511734 -1.8453549596 -2.0449155298 O 0.0999425675 1.2893870006 -3.4564118569 H -0.0581610017 0.6848950092 -4.2199741079 H -0.3736524426 2.1234893494 -3.6746549319 O 0.5448119268 0.2525269483 0.3408609480 H 1.3100730304 -0.0919533340 0.8507202250 H -0.2854416958 -0.0067088797 0.7991562505 N -23.4994441872 0.6516001484 8.8549558957 H -22.8636062424 -0.0829222472 8.4955827713 H -23.3156472173 1.5854630787 8.4222062867 H -23.4163678998 0.6667870853 9.8811009743 23 # ORCA AIMD Position Step 919, t=919.00 fs, E_Pot=-756.29555548 Hartree Al 0.1211867074 0.6447881591 -1.5477147288 O -0.3199550249 2.5381744854 -1.1393883242 H 0.1341655305 3.3357093560 -0.7720952717 H -1.2678997253 2.5566332028 -0.8854875721 O 2.0376552334 1.1667774525 -1.7633864990 H 2.3514804630 1.5258282405 -2.6223647444 H 2.7459082317 1.3302150124 -1.1102214178 O -1.5118674075 0.1840440979 -1.1158420802 H -2.3627435004 0.0131034014 -1.5536150668 H -24.5051558895 0.3868523172 8.6787391970 O 0.6804948632 -1.0845761218 -2.2505217682 H 1.5856713954 -1.4199298788 -2.4431422233 H 0.0980955519 -1.8464257972 -2.0454333833 O 0.1010347205 1.2886159556 -3.4588527812 H -0.0546393175 0.6890345259 -4.2276824523 H -0.3746061213 2.1264152747 -3.6692618055 O 0.5490572611 0.2531569398 0.3402003112 H 1.3038067099 -0.1001419856 0.8511916079 H -0.2865008590 -0.0050022047 0.7925954454 N -23.5265830731 0.6512209377 8.8652188189 H -22.8866333660 -0.0863031027 8.5075387638 H -23.3288860316 1.6046613116 8.4248229387 H -23.4306921450 0.6633177355 9.9107284302 23 # ORCA AIMD Position Step 920, t=920.00 fs, E_Pot=-756.29468877 Hartree Al 0.1248283170 0.6446452758 -1.5497793155 O -0.3148494214 2.5363961732 -1.1417784473 H 0.1417822721 3.3224421035 -0.7746771270 H -1.2617110367 2.5510778572 -0.8923006366 O 2.0428496155 1.1695393927 -1.7640236066 H 2.3505071220 1.5263068952 -2.6244777629 H 2.7551108139 1.3185895551 -1.1147747112 O -1.5091626249 0.1854572580 -1.1167128450 H -2.3663473544 0.0211102989 -1.5537624245 H -24.5333967620 0.3752128946 8.6887546518 O 0.6832683460 -1.0840729208 -2.2512535379 H 1.5869691172 -1.4163992776 -2.4403629621 H 0.1007222611 -1.8488953797 -2.0462441442 O 0.1019742110 1.2877941577 -3.4614210710 H -0.0508590687 0.6933271086 -4.2339250213 H -0.3747727358 2.1288382976 -3.6631559846 O 0.5533935063 0.2538422189 0.3394440863 H 1.2981655162 -0.1088373893 0.8523823761 H -0.2890151513 -0.0036793065 0.7859605949 N -23.5535183391 0.6512654547 8.8756987355 H -22.9097443008 -0.0884820194 8.5174516313 H -23.3426415660 1.6148009707 8.4325524205 H -23.4436890447 0.6630322154 9.9371135921 23 # ORCA AIMD Position Step 921, t=921.00 fs, E_Pot=-756.29448271 Hartree Al 0.1283235459 0.6445398098 -1.5517489994 O -0.3096152414 2.5345494793 -1.1443289965 H 0.1493264401 3.3093057755 -0.7766637826 H -1.2579292527 2.5463498534 -0.8968546434 O 2.0479204365 1.1722668767 -1.7647174870 H 2.3496295129 1.5273884105 -2.6273956854 H 2.7662666804 1.3074770322 -1.1168670717 O -1.5062911175 0.1869493140 -1.1178117713 H -2.3669558548 0.0293034851 -1.5529023081 H -24.5634333488 0.3635695819 8.6964335421 O 0.6860396420 -1.0836061162 -2.2519698104 H 1.5884084870 -1.4135722821 -2.4376337131 H 0.1027292056 -1.8519238464 -2.0475655210 O 0.1027562544 1.2869737401 -3.4640896760 H -0.0469621381 0.6976980005 -4.2389169012 H -0.3738423288 2.1301062509 -3.6564593075 O 0.5576723988 0.2545931246 0.3385814651 H 1.2944235624 -0.1185507173 0.8549595018 H -0.2920337247 -0.0023768338 0.7786812428 N -23.5801182719 0.6518252617 8.8866308718 H -22.9337787196 -0.0883982387 8.5258390401 H -23.3584866874 1.6125271970 8.4467212446 H -23.4565939161 0.6657406256 9.9546614324 23 # ORCA AIMD Position Step 922, t=922.00 fs, E_Pot=-756.29529642 Hartree Al 0.1316821415 0.6444680961 -1.5536247433 O -0.3043686916 2.5324467023 -1.1471285271 H 0.1582095669 3.2991932731 -0.7766566809 H -1.2561158006 2.5426646361 -0.8991048750 O 2.0528583903 1.1749461749 -1.7654346203 H 2.3492327260 1.5292287242 -2.6311004990 H 2.7789543496 1.2968823661 -1.1172018472 O -1.5032807404 0.1885176394 -1.1191467954 H -2.3641191193 0.0376826463 -1.5508444334 H -24.5928728096 0.3533565334 8.7026561547 O 0.6886963065 -1.0832182236 -2.2526391364 H 1.5910975330 -1.4118709886 -2.4352131200 H 0.1048682189 -1.8544515905 -2.0496636718 O 0.1034009997 1.2861864795 -3.4667953865 H -0.0431703833 0.7018119071 -4.2432509972 H -0.3718424917 2.1301494138 -3.6494674692 O 0.5618027799 0.2553909877 0.3376435714 H 1.2928159582 -0.1293307073 0.8589244543 H -0.2945083100 -0.0007407970 0.7702174537 N -23.6063926721 0.6527484928 8.8981303668 H -22.9592516113 -0.0854395135 8.5331687956 H -23.3772052994 1.5982756522 8.4668435738 H -23.4704372529 0.6710707082 9.9609419469 23 # ORCA AIMD Position Step 923, t=923.00 fs, E_Pot=-756.29620738 Hartree Al 0.1349162825 0.6444271246 -1.5554062969 O -0.2992485186 2.5300010702 -1.1502028073 H 0.1690730296 3.2935294837 -0.7739220842 H -1.2547557387 2.5401612053 -0.8993223316 O 2.0577169234 1.1775831203 -1.7661182775 H 2.3495493152 1.5317845619 -2.6351000750 H 2.7918411190 1.2866744537 -1.1173127902 O -1.5000753220 0.1901725893 -1.1206810313 H -2.3588482520 0.0459862915 -1.5480960758 H -24.6194811567 0.3459060511 8.7083499485 O 0.6911790208 -1.0829521103 -2.2532443971 H 1.5954587476 -1.4114469296 -2.4332086680 H 0.1076871760 -1.8556826719 -2.0527257121 O 0.1039499207 1.2854307894 -3.4694566747 H -0.0397243371 0.7052641475 -4.2476540814 H -0.3691451302 2.1294974411 -3.6426055864 O 0.5657843234 0.2561911853 0.3366946453 H 1.2924317986 -0.1406790752 0.8635191927 H -0.2957389507 0.0014383321 0.7602952256 N -23.6324501617 0.6536786155 8.9101870342 H -22.9861560509 -0.0796827826 8.5397244822 H -23.3986581878 1.5762664140 8.4906479444 H -23.4858555831 0.6785030465 9.9570537553 23 # ORCA AIMD Position Step 924, t=924.00 fs, E_Pot=-756.29598970 Hartree Al 0.1380416502 0.6444156679 -1.5570944798 O -0.2943297043 2.5272765824 -1.1534998058 H 0.1812439356 3.2914347692 -0.7688439136 H -1.2520253495 2.5389105365 -0.8979080881 O 2.0625690290 1.1801908720 -1.7667246263 H 2.3506782287 1.5348638881 -2.6385980573 H 2.8034194094 1.2767458008 -1.1188255086 O -1.4965608411 0.1919316325 -1.1223475669 H -2.3531553345 0.0537987159 -1.5456322906 H -24.6421109351 0.3421310799 8.7142895880 O 0.6935153174 -1.0828335453 -2.2537909798 H 1.6009948115 -1.4121019509 -2.4315406294 H 0.1112636866 -1.8554390172 -2.0567690244 O 0.1044543970 1.2846729634 -3.4720008480 H -0.0368260005 0.7078046942 -4.2526691822 H -0.3663209883 2.1290293766 -3.6363500960 O 0.5696927671 0.2569416044 0.3358012933 H 1.2917816701 -0.1517711386 0.8675844489 H -0.2956606312 0.0041470869 0.7490380915 N -23.6584600196 0.6541161974 8.9226790752 H -23.0139482935 -0.0719211146 8.5455719713 H -23.4218095291 1.5539383210 8.5143516757 H -23.5029879462 0.6874206271 9.9475274141 23 # ORCA AIMD Position Step 925, t=925.00 fs, E_Pot=-756.29490633 Hartree Al 0.1410729829 0.6444308218 -1.5586933674 O -0.2895894662 2.5244521338 -1.1569167523 H 0.1930812863 3.2903206195 -0.7626972114 H -1.2466019440 2.5388956866 -0.8952032241 O 2.0674624586 1.1827797809 -1.7672450018 H 2.3526496342 1.5382463728 -2.6408276513 H 2.8127319651 1.2670865027 -1.1227767405 O -1.4926205981 0.1938108328 -1.1240831644 H -2.3490211624 0.0607455835 -1.5443862700 H -24.6611483786 0.3423221943 8.7209852434 O 0.6958086245 -1.0828621965 -2.2543037990 H 1.6065515804 -1.4133855781 -2.4300017779 H 0.1151685956 -1.8542061906 -2.0616347812 O 0.1049590773 1.2838631561 -3.4743869371 H -0.0345938574 0.7095096073 -4.2584164204 H -0.3638966140 2.1295446115 -3.6311287666 O 0.5736365843 0.2576068613 0.3350014436 H 1.2895660324 -0.1618491042 0.8700959685 H -0.2948624082 0.0071678750 0.7369087237 N -23.6846064984 0.6535561452 8.9353753044 H -23.0416845995 -0.0635032988 8.5506074951 H -23.4451231184 1.5400065879 8.5335694083 H -23.5214634660 0.6971843819 9.9395965775 23 # ORCA AIMD Position Step 926, t=926.00 fs, E_Pot=-756.29461006 Hartree Al 0.1440333453 0.6444720190 -1.5602119177 O -0.2849348854 2.5217293503 -1.1603482220 H 0.2028540811 3.2873129588 -0.7569854119 H -1.2381302651 2.5400292593 -0.8913794817 O 2.0723870379 1.1853498254 -1.7677112981 H 2.3554884709 1.5417888997 -2.6413423194 H 2.8197934765 1.2577874561 -1.1292285966 O -1.4882086169 0.1958103817 -1.1258514008 H -2.3474476898 0.0666444144 -1.5448108599 H -24.6785772056 0.3460797243 8.7286201032 O 0.6981883396 -1.0830126127 -2.2548142445 H 1.6109080285 -1.4148109040 -2.4283805638 H 0.1186500309 -1.8528950283 -2.0670620562 O 0.1054858146 1.2829619262 -3.4766122218 H -0.0330570971 0.7107781876 -4.2645592403 H -0.3621152147 2.1313360178 -3.6272328976 O 0.5776980386 0.2581835650 0.3342859352 H 1.2852665377 -0.1705614395 0.8705934144 H -0.2942738053 0.0101790216 0.7245381375 N -23.7109609235 0.6517727297 8.9479532329 H -23.0683114157 -0.0559463597 8.5546994540 H -23.4676440731 1.5401048349 8.5453592478 H -23.5406534913 0.7072115905 9.9407817876 23 # ORCA AIMD Position Step 927, t=927.00 fs, E_Pot=-756.29550101 Hartree Al 0.1469417853 0.6445355452 -1.5616608109 O -0.2802512549 2.5192587007 -1.1637243819 H 0.2095565330 3.2805383073 -0.7527979109 H -1.2273612064 2.5421300213 -0.8864054984 O 2.0772657095 1.1878863074 -1.7681835946 H 2.3592630300 1.5455016960 -2.6402040159 H 2.8255988209 1.2490044134 -1.1372627087 O -1.4833861976 0.1979118569 -1.1276638326 H -2.3477652517 0.0715810196 -1.5465524338 H -24.6974961040 0.3524253829 8.7370769189 O 0.7007534111 -1.0832479420 -2.2553466549 H 1.6133356844 -1.4160608778 -2.4265701951 H 0.1209385564 -1.8524191240 -2.0727865784 O 0.1060294039 1.2819624100 -3.4787003326 H -0.0321846727 0.7121701957 -4.2704832020 H -0.3608449616 2.1340260589 -3.6248012718 O 0.5818918205 0.2587026798 0.3336024084 H 1.2793676329 -0.1781174106 0.8693617060 H -0.2947747524 0.0128805210 0.7125043176 N -23.7373510668 0.6490373917 8.9601070376 H -23.0930145271 -0.0504881055 8.5578672763 H -23.4899414655 1.5532321424 8.5499295163 H -23.5601995775 0.7169467294 9.9552671266 23 # ORCA AIMD Position Step 928, t=928.00 fs, E_Pot=-756.29618395 Hartree Al 0.1498191165 0.6446172150 -1.5630527016 O -0.2754544503 2.5170937891 -1.1670310246 H 0.2133649035 3.2697971827 -0.7504142389 H -1.2158011354 2.5449420637 -0.8801239578 O 2.0819789551 1.1903650129 -1.7687271505 H 2.3640769877 1.5495474242 -2.6379626782 H 2.8317212474 1.2408687413 -1.1453627791 O -1.4783009339 0.2000808995 -1.1295619330 H -2.3481251854 0.0758175208 -1.5486989031 H -24.7210200461 0.3601537044 8.7461089439 O 0.7035261471 -1.0835412890 -2.2559065047 H 1.6139332497 -1.4171131100 -2.4246240657 H 0.1216193850 -1.8532150632 -2.0786637682 O 0.1065637001 1.2808953059 -3.4806810789 H -0.0319201151 0.7141694896 -4.2755870468 H -0.3596548559 2.1367196227 -3.6238290809 O 0.5861471533 0.2592183767 0.3328747258 H 1.2731515095 -0.1852331689 0.8673093129 H -0.2967336324 0.0151197382 0.7011334014 N -23.7633849990 0.6460136193 8.9717364093 H -23.1155928240 -0.0476606478 8.5604597367 H -23.5138766393 1.5725797199 8.5503414420 H -23.5805202383 0.7257185188 9.9811718269 23 # ORCA AIMD Position Step 929, t=929.00 fs, E_Pot=-756.29584030 Hartree Al 0.1526904985 0.6447130921 -1.5644014289 O -0.2705271540 2.5151858996 -1.1703084885 H 0.2156598928 3.2565700784 -0.7492266510 H -1.2050715278 2.5481426725 -0.8724003526 O 2.0864184163 1.1927633555 -1.7693856671 H 2.3700280423 1.5541704344 -2.6354279465 H 2.8395852016 1.2334125197 -1.1520833863 O -1.4731170232 0.2022800669 -1.1315893899 H -2.3465202069 0.0796364125 -1.5502704462 H -24.7508317226 0.3683097367 8.7556431397 O 0.7064443297 -1.0838909276 -2.2564789703 H 1.6135939374 -1.4182382891 -2.4227388493 H 0.1208251556 -1.8550041788 -2.0847243028 O 0.1070585270 1.2798141987 -3.4825727658 H -0.0322174095 0.7169669222 -4.2795677027 H -0.3580450646 2.1384451416 -3.6242202350 O 0.5903347596 0.2597874470 0.3320314820 H 1.2681374321 -0.1928468663 0.8655721471 H -0.2998135685 0.0169353905 0.6904265037 N -23.7886676881 0.6434036520 8.9829842593 H -23.1366264216 -0.0471624419 8.5632057432 H -23.5414180557 1.5898730035 8.5505363275 H -23.6026927874 0.7326982942 10.0118331493 23 # ORCA AIMD Position Step 930, t=930.00 fs, E_Pot=-756.29515199 Hartree Al 0.1555821522 0.6448185351 -1.5657210479 O -0.2655353274 2.5134169421 -1.1736268714 H 0.2186492309 3.2434705562 -0.7479768867 H -1.1962221781 2.5513465942 -0.8633047769 O 2.0905435147 1.1950696772 -1.7701607341 H 2.3771382487 1.5595755711 -2.6333361422 H 2.8496896177 1.2265611499 -1.1567205844 O -1.4679443307 0.2044817314 -1.1337675071 H -2.3417625243 0.0831946763 -1.5506734680 H -24.7861197912 0.3764943249 8.7660290580 O 0.7093919039 -1.0843207806 -2.2570373875 H 1.6136230181 -1.4198711327 -2.4211804347 H 0.1191537793 -1.8569269514 -2.0911269587 O 0.1074949727 1.2787725666 -3.4843728651 H -0.0330532168 0.7203869244 -4.2825184032 H -0.3556731232 2.1385828896 -3.6258503779 O 0.5943248440 0.2604432769 0.3310352916 H 1.2653464926 -0.2016513915 0.8649499880 H -0.3031181888 0.0185030761 0.6801573326 N -23.8130198378 0.6416763847 8.9940796102 H -23.1572954886 -0.0481114021 8.5670746596 H -23.5737069384 1.5989162796 8.5536610997 H -23.6278173583 0.7370824843 10.0396552496 23 # ORCA AIMD Position Step 931, t=931.00 fs, E_Pot=-756.29511199 Hartree Al 0.1585226794 0.6449300749 -1.5670248516 O -0.2606070286 2.5116706666 -1.1770402163 H 0.2245395757 3.2330743987 -0.7453596433 H -1.1892902046 2.5541455642 -0.8532277700 O 2.0944053284 1.1972879415 -1.7710142929 H 2.3852759288 1.5658031462 -2.6320246325 H 2.8612698634 1.2201658881 -1.1595930282 O -1.4628055513 0.2066711503 -1.1360779413 H -2.3340769000 0.0864469954 -1.5499700258 H -24.8237828054 0.3847691369 8.7779899714 O 0.7122547998 -1.0848678812 -2.2575563839 H 1.6151188165 -1.4223921377 -2.4201681827 H 0.1173695048 -1.8579620048 -2.0980605753 O 0.1078737479 1.2778024511 -3.4860591077 H -0.0344185288 0.7239414509 -4.2848643880 H -0.3525048290 2.1371503637 -3.6286022192 O 0.5980440344 0.2611777424 0.3299000562 H 1.2647596035 -0.2117029688 0.8654652614 H -0.3055816088 0.0200210795 0.6700655770 N -23.8365369283 0.6409954471 9.0051888145 H -23.1789683466 -0.0494643315 8.5730205669 H -23.6107838946 1.5968627746 8.5614192139 H -23.6564819415 0.7383377224 10.0590438142 23 # ORCA AIMD Position Step 932, t=932.00 fs, E_Pot=-756.29586420 Hartree Al 0.1615390362 0.6450460519 -1.5683241892 O -0.2558686831 2.5099165840 -1.1805365052 H 0.2345310260 3.2265568781 -0.7408179726 H -1.1833707168 2.5561568719 -0.8428542682 O 2.0981247472 1.1994354477 -1.7718947129 H 2.3941175808 1.5726662299 -2.6312979744 H 2.8726293838 1.2140751283 -1.1617517610 O -1.4576429903 0.2088443492 -1.1384650526 H -2.3250149156 0.0891623987 -1.5488299649 H -24.8597896601 0.3932715727 8.7922963958 O 0.7149760359 -1.0855657186 -2.2580243048 H 1.6184214889 -1.4259223477 -2.4197793214 H 0.1160519695 -1.8573951477 -2.1056350948 O 0.1082144525 1.2769034032 -3.4876016562 H -0.0362911537 0.7269960509 -4.2871478288 H -0.3488287092 2.1348185643 -3.6323736430 O 0.6014995425 0.2619433408 0.3286831593 H 1.2653435232 -0.2223540359 0.8663448023 H -0.3064072209 0.0215994168 0.6600368979 N -23.8595138090 0.6412526019 9.0163726806 H -23.2027430157 -0.0504339191 8.5817091603 H -23.6516360348 1.5844138328 8.5739156525 H -23.6885562213 0.7363418942 10.0676218379 23 # ORCA AIMD Position Step 933, t=933.00 fs, E_Pot=-756.29654563 Hartree Al 0.1646549814 0.6451667170 -1.5696300095 O -0.2513779199 2.5082505243 -1.1840207696 H 0.2482477641 3.2229876058 -0.7350030688 H -1.1771229044 2.5570872842 -0.8329629954 O 2.1018393498 1.2015374077 -1.7727681157 H 2.4031928547 1.5798074793 -2.6305632077 H 2.8819414091 1.2081637811 -1.1643441694 O -1.4523613833 0.2110018341 -1.1408554013 H -2.3167771882 0.0910227489 -1.5482100598 H -24.8907774268 0.4018622907 8.8094114615 O 0.7175836039 -1.0864296118 -2.2584477319 H 1.6229239502 -1.4302484523 -2.4199168028 H 0.1153460519 -1.8551266875 -2.1138357026 O 0.1085451082 1.2760444848 -3.4889817537 H -0.0386008766 0.7290055124 -4.2897367603 H -0.3451170285 2.1326433387 -3.6370618601 O 0.6047647294 0.2626780140 0.3274557206 H 1.2656002510 -0.2325888794 0.8664254920 H -0.3053844329 0.0231975129 0.6501851668 N -23.8823364813 0.6421131644 9.0276066797 H -23.2291297101 -0.0507594208 8.5933219782 H -23.6943670794 1.5657726218 8.5896104996 H -23.7232100039 0.7314227141 10.0665302725 23 # ORCA AIMD Position Step 934, t=934.00 fs, E_Pot=-756.29627428 Hartree Al 0.1678958328 0.6452956561 -1.5709543367 O -0.2470982999 2.5068527290 -1.1873469140 H 0.2640477148 3.2199202040 -0.7295126535 H -1.1694344072 2.5567777303 -0.8242026431 O 2.1056500924 1.2036184940 -1.7736371486 H 2.4119867808 1.5868197103 -2.6291481704 H 2.8880243446 1.2023602217 -1.1680029600 O -1.4468958687 0.2131393224 -1.1431876843 H -2.3111363714 0.0917760086 -1.5488736417 H -24.9151702475 0.4099585216 8.8292767831 O 0.7201749566 -1.0874481980 -2.2588479762 H 1.6273919485 -1.4349274748 -2.4203758931 H 0.1149198113 -1.8517090521 -2.1225188115 O 0.1088871410 1.2751820864 -3.4902082676 H -0.0412062610 0.7296827277 -4.2926213131 H -0.3418007759 2.1316027159 -3.6425227933 O 0.6079351498 0.2633347664 0.3262645416 H 1.2643182851 -0.2415040772 0.8647287902 H -0.3029113073 0.0246371864 0.6408426415 N -23.9053951560 0.6430861504 9.0388061673 H -23.2579348795 -0.0507846294 8.6074922376 H -23.7365373011 1.5479511920 8.6055822581 H -23.7590561918 0.7243185309 10.0602151191 23 # ORCA AIMD Position Step 935, t=935.00 fs, E_Pot=-756.29541940 Hartree Al 0.1712823757 0.6454357868 -1.5723110789 O -0.2429223117 2.5059049866 -1.1903816333 H 0.2799385157 3.2147188318 -0.7260940962 H -1.1599146010 2.5552106751 -0.8168734377 O 2.1095874214 1.2056963722 -1.7745385034 H 2.4200831735 1.5934168120 -2.6266498916 H 2.8907795190 1.1966050470 -1.1725459462 O -1.4412673477 0.2152426524 -1.1454459574 H -2.3083589845 0.0913866450 -1.5508938023 H -24.9336333193 0.4165535226 8.8512709618 O 0.7228727257 -1.0885852702 -2.2592508382 H 1.6305654078 -1.4395106210 -2.4209463728 H 0.1141091933 -1.8481096292 -2.1314825514 O 0.1092431206 1.2742844139 -3.4913224283 H -0.0439065746 0.7290575249 -4.2953847798 H -0.3390468884 2.1321571361 -3.6485467597 O 0.6110907295 0.2639048552 0.3251125001 H 1.2610900418 -0.2487284000 0.8608803853 H -0.2998700278 0.0256640790 0.6324368859 N -23.9290039716 0.6436665406 9.0498268233 H -23.2883400456 -0.0513734943 8.6233610280 H -23.7757471132 1.5388143106 8.6184001399 H -23.7943900098 0.7160520801 10.0556403372 23 # ORCA AIMD Position Step 936, t=936.00 fs, E_Pot=-756.29522658 Hartree Al 0.1748371441 0.6455928623 -1.5737171396 O -0.2387208774 2.5055126352 -1.1930547289 H 0.2944611803 3.2057582903 -0.7258881811 H -1.1490129019 2.5525102101 -0.8108789997 O 2.1136027954 1.2077756771 -1.7755270945 H 2.4272632367 1.5995376243 -2.6231622970 H 2.8911988224 1.1908323945 -1.1769950136 O -1.4355945798 0.2172834035 -1.1476560351 H -2.3071899122 0.0900455299 -1.5536610419 H -24.9489431140 0.4203645568 8.8742837383 O 0.7257642223 -1.0897939443 -2.2596735780 H 1.6317489012 -1.4437612111 -2.4215226896 H 0.1122688987 -1.8452544468 -2.1405532816 O 0.1095918766 1.2733512640 -3.4923864812 H -0.0464767335 0.7273819121 -4.2973721874 H -0.3366563133 2.1340214066 -3.6548337898 O 0.6142564396 0.2644219440 0.3239565962 H 1.2564905668 -0.2545905707 0.8552583907 H -0.2972099823 0.0260541684 0.6253488093 N -23.9532977953 0.6436118259 9.0604811983 H -23.3191471692 -0.0536230036 8.6397792103 H -23.8104345150 1.5430422885 8.6260589348 H -23.8275942074 0.7076906186 10.0597958832 23 # ORCA AIMD Position Step 937, t=937.00 fs, E_Pot=-756.29586650 Hartree Al 0.1785777812 0.6457709498 -1.5751883586 O -0.2343874252 2.5056735798 -1.1953799817 H 0.3071889732 3.1930088911 -0.7290134862 H -1.1378980255 2.5489040759 -0.8057729188 O 2.1175894954 1.2098463312 -1.7766534062 H 2.4335381024 1.6053511593 -2.6192614378 H 2.8909283271 1.1849675809 -1.1799408391 O -1.4300493449 0.2192258003 -1.1498668671 H -2.3055131905 0.0880854836 -1.5561863735 H -24.9652101405 0.4201126742 8.8969175984 O 0.7288600959 -1.0910355166 -2.2601184582 H 1.6310980468 -1.4477625501 -2.4221502157 H 0.1091065488 -1.8436070299 -2.1496372971 O 0.1098978860 1.2724161008 -3.4934629277 H -0.0487207214 0.7249479830 -4.2979792627 H -0.3341702331 2.1363411393 -3.6610311760 O 0.6173897527 0.2649483671 0.3227271896 H 1.2518540772 -0.2599933444 0.8488338772 H -0.2955629590 0.0257143497 0.6197738956 N -23.9781721659 0.6431245843 9.0706380571 H -23.3491596126 -0.0584287742 8.6556130316 H -23.8402910183 1.5591535559 8.6294238156 H -23.8575873138 0.7000748417 10.0762034530 23 # ORCA AIMD Position Step 938, t=938.00 fs, E_Pot=-756.29630262 Hartree Al 0.1825167496 0.6459739433 -1.5767392924 O -0.2298802581 2.5062788888 -1.1974471928 H 0.3188505661 3.1780301872 -0.7345032128 H -1.1279147223 2.5446845688 -0.8009587645 O 2.1214331246 1.2118874678 -1.7779377373 H 2.4391155245 1.6111824952 -2.6157940864 H 2.8915110434 1.1789404311 -1.1801638243 O -1.4247819155 0.2210373564 -1.1521167670 H -2.3015539100 0.0858056108 -1.5576436027 H -24.9863129700 0.4149460585 8.9178762874 O 0.7320855599 -1.0922945155 -2.2605714134 H 1.6295491243 -1.4518986670 -2.4230136075 H 0.1048771460 -1.8429429788 -2.1587503645 O 0.1101269782 1.2715295096 -3.4945931856 H -0.0505189655 0.7219307211 -4.2968934098 H -0.3310813685 2.1381058379 -3.6668080954 O 0.6203991133 0.2655476594 0.3213609676 H 1.2487050671 -0.2660286335 0.8427288552 H -0.2949728177 0.0247330672 0.6156495192 N -24.0033567841 0.6427240788 9.0803720121 H -23.3776331055 -0.0660030142 8.6701033712 H -23.8660213902 1.5805434528 8.6316939451 H -23.8841055366 0.6936593339 10.1026027958 23 # ORCA AIMD Position Step 939, t=939.00 fs, E_Pot=-756.29602823 Hartree Al 0.1866653406 0.6462064827 -1.5783814812 O -0.2252385520 2.5071459755 -1.1993896725 H 0.3310363312 3.1634520746 -0.7406056743 H -1.1199759180 2.5401736281 -0.7959492839 O 2.1250692082 1.2138751652 -1.7793555603 H 2.4442980554 1.6173508844 -2.6135034930 H 2.8936157981 1.1727429137 -1.1772574686 O -1.4198639678 0.2226985645 -1.1544121866 H -2.2947256945 0.0833384304 -1.5577537505 H -25.0140701591 0.4048461409 8.9363751761 O 0.7353128510 -1.0935806788 -2.2610106061 H 1.6284118744 -1.4567008794 -2.4243635347 H 0.1002974844 -1.8424878704 -2.1679735115 O 0.1102629653 1.2707354384 -3.4957856370 H -0.0518557987 0.7182865769 -4.2942332446 H -0.3270758911 2.1386192763 -3.6719415681 O 0.6231894062 0.2662509591 0.3198320304 H 1.2480576013 -0.2734239329 0.8376643066 H -0.2948864433 0.0233599508 0.6126883663 N -24.0285997889 0.6429135754 9.0899607005 H -23.4045734482 -0.0755934212 8.6830941804 H -23.8887661162 1.5993422498 8.6364929896 H -23.9075665173 0.6885878311 10.1324012649 23 # ORCA AIMD Position Step 940, t=940.00 fs, E_Pot=-756.29555193 Hartree Al 0.1910299103 0.6464721003 -1.5801234514 O -0.2205592624 2.5080890462 -1.2013302316 H 0.3454196376 3.1519204527 -0.7454642849 H -1.1141217349 2.5356915271 -0.7905583189 O 2.1285142114 1.2157908375 -1.7808429177 H 2.4493551850 1.6240007303 -2.6126793453 H 2.8967079065 1.1664780817 -1.1719020082 O -1.4152645753 0.2242089018 -1.1567244405 H -2.2858696456 0.0805926622 -1.5568817960 H -25.0471199127 0.3908221330 8.9523263905 O 0.7384242643 -1.0949197847 -2.2614185308 H 1.6287239566 -1.4625948064 -2.4264029949 H 0.0962085569 -1.8413362474 -2.1773859062 O 0.1103163715 1.2700494346 -3.4970158437 H -0.0528089806 0.7137904410 -4.2904828817 H -0.3221783403 2.1378054001 -3.6763818472 O 0.6257148538 0.2670351554 0.3181713260 H 1.2499009043 -0.2821051327 0.8335520087 H -0.2944584806 0.0219104222 0.6104954580 N -24.0538194134 0.6439281839 9.0997279052 H -23.4307092124 -0.0855766937 8.6950017670 H -23.9096354456 1.6096441882 8.6463306628 H -23.9286957309 0.6848659827 10.1583031567 23 # ORCA AIMD Position Step 941, t=941.00 fs, E_Pot=-756.29554188 Hartree Al 0.1956133943 0.6467755183 -1.5819706661 O -0.2159336125 2.5089965302 -1.2033234016 H 0.3626831705 3.1448544987 -0.7479929856 H -1.1094882578 2.5315626031 -0.7849431873 O 2.1318477167 1.2176257528 -1.7823243008 H 2.4544260706 1.6310057650 -2.6129978301 H 2.8994077848 1.1603672797 -1.1655771545 O -1.4108768818 0.2255822610 -1.1589973479 H -2.2769238972 0.0772877362 -1.5558875788 H -25.0816399236 0.3747055615 8.9661538402 O 0.7413673695 -1.0963404139 -2.2617912809 H 1.6307193817 -1.4696750529 -2.4291876719 H 0.0932129401 -1.8388813070 -2.1870096105 O 0.1103224590 1.2694490816 -3.4982383183 H -0.0535133739 0.7081650815 -4.2862932630 H -0.3167574913 2.1362317481 -3.6802584380 O 0.6279976576 0.2678284184 0.3164553534 H 1.2532515429 -0.2911917009 0.8295477652 H -0.2929205572 0.0206617504 0.6087138002 N -24.0791078640 0.6456857681 9.1099134910 H -23.4571047094 -0.0939273515 8.7065300342 H -23.9294807091 1.6087393889 8.6620862435 H -23.9482096778 0.6824869382 10.1750374632 23 # ORCA AIMD Position Step 942, t=942.00 fs, E_Pot=-756.29609923 Hartree Al 0.2004117440 0.6471223050 -1.5839259197 O -0.2113806797 2.5098748402 -1.2053307835 H 0.3818400346 3.1417774018 -0.7483972513 H -1.1047268456 2.5281085808 -0.7794588792 O 2.1351629604 1.2193811096 -1.7837446719 H 2.4595100348 1.6380062456 -2.6136524751 H 2.9002641299 1.1546966221 -1.1599141207 O -1.4065782573 0.2268372023 -1.1611718219 H -2.2699902872 0.0730964027 -1.5557059110 H -25.1132449633 0.3586657752 8.9784568838 O 0.7441784190 -1.0978609979 -2.2621410806 H 1.6336991409 -1.4776323562 -2.4325954806 H 0.0914209199 -1.8350853248 -2.1967883276 O 0.1103300447 1.2688786925 -3.4994055739 H -0.0541090403 0.7012713702 -4.2822124183 H -0.3113942668 2.1348536247 -3.6838352990 O 0.6301131172 0.2685419843 0.3147724652 H 1.2567016058 -0.2994278495 0.8245049878 H -0.2899119862 0.0197722714 0.6071303656 N -24.1046400456 0.6478428516 9.1206381865 H -23.4846541514 -0.0988371419 8.7183135931 H -23.9487753892 1.5974090193 8.6829389442 H -23.9666385192 0.6814647390 10.1805184918 23 # ORCA AIMD Position Step 943, t=943.00 fs, E_Pot=-756.29664233 Hartree Al 0.2054139231 0.6475187672 -1.5859897182 O -0.2068291594 2.5108224487 -1.2072497013 H 0.4005362454 3.1407528050 -0.7479314858 H -1.0986033225 2.5256291625 -0.7744413233 O 2.1385151373 1.2210635967 -1.7850885747 H 2.4645406776 1.6445561756 -2.6137008533 H 2.8984926549 1.1497351766 -1.1560422670 O -1.4023039229 0.2279831863 -1.1632162719 H -2.2661823460 0.0678537724 -1.5568394951 H -25.1387571990 0.3446886986 8.9897455826 O 0.7469618818 -1.0994800547 -2.2624913994 H 1.6364022442 -1.4858859596 -2.4363881695 H 0.0904098074 -1.8304961938 -2.2065978356 O 0.1103854008 1.2682688382 -3.5004868623 H -0.0546984525 0.6932565879 -4.2784887498 H -0.3066614749 2.1345616970 -3.6874170920 O 0.6321545370 0.2691090785 0.3131839062 H 1.2591176269 -0.3057712534 0.8175424454 H -0.2856275133 0.0192512469 0.6057168290 N -24.1305856080 0.6498796354 9.1319137727 H -23.5136783383 -0.0992451886 8.7306405420 H -23.9675489779 1.5798135451 8.7064694911 H -23.9842317427 0.6818162703 10.1761338675 23 # ORCA AIMD Position Step 944, t=944.00 fs, E_Pot=-756.29652723 Hartree Al 0.2106039630 0.6479707477 -1.5881626530 O -0.2021543883 2.5119594354 -1.2089750879 H 0.4161555875 3.1395578235 -0.7481018593 H -1.0904758358 2.5243683679 -0.7700198493 O 2.1418922977 1.2226793961 -1.7863796984 H 2.4694985018 1.6503187848 -2.6124619426 H 2.8943514430 1.1456517992 -1.1542043673 O -1.3980856546 0.2290125592 -1.1651441383 H -2.2649841562 0.0616916975 -1.5590774753 H -25.1571909578 0.3341779524 9.0003253058 O 0.7498404973 -1.1011760160 -2.2628666499 H 1.6376318055 -1.4938450747 -2.4403275762 H 0.0894159639 -1.8259949576 -2.2162937957 O 0.1105165102 1.2675637002 -3.5014780834 H -0.0553290811 0.6845927611 -4.2750088822 H -0.3028860546 2.1357043823 -3.6912456054 O 0.6341987790 0.2695120388 0.3117004359 H 1.2601272840 -0.3098416220 0.8084179837 H -0.2807467037 0.0189826891 0.6045982539 N -24.1570695677 0.6512096950 9.1436503816 H -23.5437163004 -0.0951755773 8.7433096870 H -23.9854113799 1.5627392732 8.7290499289 H -24.0009005092 0.6835254938 10.1665952033 23 # ORCA AIMD Position Step 945, t=945.00 fs, E_Pot=-756.29597932 Hartree Al 0.2159627050 0.6484830571 -1.5904459517 O -0.1972328772 2.5133628249 -1.2104510449 H 0.4269115203 3.1367390904 -0.7499193598 H -1.0804792229 2.5244882164 -0.7660490647 O 2.1452138089 1.2242284562 -1.7876666962 H 2.4744989104 1.6552116924 -2.6097845606 H 2.8890968666 1.1424738474 -1.1537203989 O -1.3940301502 0.2299029611 -1.1670059178 H -2.2645542327 0.0550081838 -1.5616344894 H -25.1700420212 0.3277104347 9.0102684398 O 0.7528991724 -1.1029175912 -2.2632824136 H 1.6368131344 -1.5011612092 -2.4442883195 H 0.0876859714 -1.8223843944 -2.2257593820 O 0.1107274828 1.2667425166 -3.5023976935 H -0.0560138005 0.6759459413 -4.2714414209 H -0.3000399606 2.1378753697 -3.6954313377 O 0.6362808704 0.2697893062 0.3102801851 H 1.2602751329 -0.3120915118 0.7976253112 H -0.2761765987 0.0187916778 0.6039644847 N -24.1841377963 0.6513690322 9.1556504232 H -23.5735675946 -0.0877582800 8.7556519539 H -24.0018565727 1.5532587672 8.7469604690 H -24.0162412472 0.6865200951 10.1589909535 23 # ORCA AIMD Position Step 946, t=946.00 fs, E_Pot=-756.29584734 Hartree Al 0.2214675284 0.6490578085 -1.5928401298 O -0.1919891312 2.5150328164 -1.2116928531 H 0.4324834730 3.1321775739 -0.7534873688 H -1.0694371677 2.5260532219 -0.7621625350 O 2.1483568960 1.2257007617 -1.7889986672 H 2.4798092343 1.6594360807 -2.6060931886 H 2.8845283788 1.1401159559 -1.1533310295 O -1.3902542708 0.2306285197 -1.1688610705 H -2.2627524767 0.0482948580 -1.5636042614 H -25.1810901217 0.3249480843 9.0194263344 O 0.7561447959 -1.1046797019 -2.2637411186 H 1.6342470806 -1.5078538385 -2.4483137923 H 0.0848484839 -1.8200001406 -2.2349157994 O 0.1110045491 1.2658229191 -3.5032718948 H -0.0567631018 0.6679772511 -4.2674676902 H -0.2978095142 2.1400650390 -3.6999505060 O 0.6383840650 0.2700191883 0.3088471126 H 1.2607961139 -0.3136293249 0.7862052147 H -0.2726814285 0.0185336609 0.6039526761 N -24.2116826708 0.6502652484 9.1676407059 H -23.6015484600 -0.0789401100 8.7666946343 H -24.0169070064 1.5550768147 8.7581156512 H -24.0297867552 0.6906628302 10.1604042610 23 # ORCA AIMD Position Step 947, t=947.00 fs, E_Pot=-756.29624086 Hartree Al 0.2270901991 0.6496939656 -1.5953421828 O -0.1864286226 2.5168887139 -1.2127795364 H 0.4341332449 3.1271391338 -0.7579478022 H -1.0585108383 2.5290226403 -0.7579412318 O 2.1512059930 1.2270760336 -1.7903970377 H 2.4857849620 1.6633888156 -2.6021985060 H 2.8822403339 1.1384611869 -1.1518287599 O -1.3868193217 0.2311736040 -1.1707485829 H -2.2582173144 0.0419182060 -1.5644273031 H -25.1955112504 0.3248035603 9.0275092295 O 0.7594996675 -1.1064546116 -2.2642329998 H 1.6309912817 -1.5142801822 -2.4526024036 H 0.0811029519 -1.8185437836 -2.2437125779 O 0.1113298469 1.2648462386 -3.5041173300 H -0.0576173741 0.6611397077 -4.2629932340 H -0.2957936226 2.1411090759 -3.7047041442 O 0.6404526437 0.2702861298 0.3073246948 H 1.2630639229 -0.3157488899 0.7753216657 H -0.2705586547 0.0181625468 0.6045517232 N -24.2393712780 0.6482901039 9.1794113219 H -23.6260253787 -0.0708337495 8.7754997138 H -24.0316492277 1.5661945480 8.7631959910 H -24.0415675502 0.6957084889 10.1743237199 23 # ORCA AIMD Position Step 948, t=948.00 fs, E_Pot=-756.29651726 Hartree Al 0.2327972088 0.6503876786 -1.5979441597 O -0.1806422800 2.5187951137 -1.2138218947 H 0.4342859908 3.1238412294 -0.7617772280 H -1.0487195432 2.5332525322 -0.7531370568 O 2.1537081300 1.2283290109 -1.7918367188 H 2.4927381646 1.6674765897 -2.5989309153 H 2.8828755766 1.1374635700 -1.1487285448 O -1.3836928940 0.2315425454 -1.1726712391 H -2.2509795624 0.0359669166 -1.5641537042 H -25.2179903593 0.3259979726 9.0343057924 O 0.7628367662 -1.1082534606 -2.2647431825 H 1.6283972946 -1.5209472398 -2.4574211213 H 0.0771106703 -1.8172453688 -2.2521037408 O 0.1116956703 1.2638530335 -3.5049302465 H -0.0586589230 0.6555604032 -4.2582421183 H -0.2937247861 2.1401985068 -3.7096013791 O 0.6424290467 0.2706396574 0.3056715920 H 1.2678770467 -0.3192928943 0.7657383549 H -0.2695178852 0.0177441114 0.6055737128 N -24.2667064778 0.6461118887 9.1909681772 H -23.6461448974 -0.0648702212 8.7816161349 H -24.0480022248 1.5804729949 8.7649884611 H -24.0526110467 0.7012204516 10.1984976281 23 # ORCA AIMD Position Step 949, t=949.00 fs, E_Pot=-756.29640409 Hartree Al 0.2385539267 0.6511339661 -1.6006340436 O -0.1747669739 2.5206197984 -1.2149105035 H 0.4355362043 3.1245147365 -0.7634576402 H -1.0405338497 2.5385140846 -0.7478479654 O 2.1559022657 1.2294398368 -1.7932533665 H 2.5007855790 1.6719076995 -2.5967478080 H 2.8858382741 1.1372004410 -1.1445567078 O -1.3807514247 0.2317609553 -1.1745970916 H -2.2424377639 0.0302194946 -1.5634311626 H -25.2502889841 0.3278593997 9.0400102883 O 0.7660417815 -1.1101007785 -2.2652615046 H 1.6274781336 -1.5282329457 -2.4629757007 H 0.0736582870 -1.8152487807 -2.2600332363 O 0.1121123834 1.2628611079 -3.5056870177 H -0.0599975497 0.6510472839 -4.2536985207 H -0.2916078112 2.1372123565 -3.7146209070 O 0.6442940320 0.2710687827 0.3038992932 H 1.2749785516 -0.3242047666 0.7574868177 H -0.2688211140 0.0174094599 0.6067080054 N -24.2932428541 0.6443141468 9.2024961866 H -23.6624064780 -0.0611935893 8.7854194738 H -24.0679238768 1.5912449394 8.7667486221 H -24.0647806985 0.7065737448 10.2265032583 23 # ORCA AIMD Position Step 950, t=950.00 fs, E_Pot=-756.29616983 Hartree Al 0.2443251671 0.6519275199 -1.6033966068 O -0.1689125616 2.5223066330 -1.2160610748 H 0.4393848869 3.1302338257 -0.7623241534 H -1.0337480987 2.5445177204 -0.7425448205 O 2.1579042030 1.2304045073 -1.7945753598 H 2.5097483146 1.6765649908 -2.5955157841 H 2.8896456030 1.1378346397 -1.1405666901 O -1.3778231798 0.2318675241 -1.1764782042 H -2.2346743837 0.0242672595 -1.5632060060 H -25.2900511253 0.3307262586 9.0453962647 O 0.7690689477 -1.1120255501 -2.2657903238 H 1.6284118373 -1.5361480281 -2.4692947584 H 0.0712826498 -1.8120049415 -2.2674330220 O 0.1126074885 1.2618545247 -3.5063553498 H -0.0617343509 0.6472195351 -4.2499240951 H -0.2897334085 2.1327582992 -3.7198249685 O 0.6460838636 0.2715087916 0.3020617687 H 1.2831242616 -0.3295664524 0.7499395548 H -0.2676115745 0.0172788150 0.6076234523 N -24.3187832238 0.6431743643 9.2141838379 H -23.6766069726 -0.0587651724 8.7880574589 H -24.0927391810 1.5939337759 8.7709690209 H -24.0800491013 0.7111116352 10.2513352203 23 # ORCA AIMD Position Step 951, t=951.00 fs, E_Pot=-756.29616355 Hartree Al 0.2500774162 0.6527641966 -1.6062142453 O -0.1631039205 2.5239171081 -1.2171901823 H 0.4454813340 3.1402118398 -0.7590703142 H -1.0276616506 2.5509474996 -0.7379472975 O 2.1598580886 1.2312387350 -1.7957599000 H 2.5191622877 1.6810369902 -2.5945968763 H 2.8926754952 1.1395128351 -1.1380763101 O -1.3747607093 0.2318971372 -1.1782772631 H -2.2294015344 0.0177548001 -1.5642656841 H -25.3319548757 0.3355780501 9.0516345589 O 0.7719605407 -1.1140495759 -2.2663454570 H 1.6304655317 -1.5442799888 -2.4761958630 H 0.0700306729 -1.8075057765 -2.2742337725 O 0.1132160806 1.2607876831 -3.5069112106 H -0.0639162360 0.6436975857 -4.2473370104 H -0.2885678619 2.1279224599 -3.7253140343 O 0.6478748465 0.2718760604 0.3002230476 H 1.2906544769 -0.3340914046 0.7422239756 H -0.2652507667 0.0173945251 0.6080786941 N -24.3434040824 0.6426562237 9.2261089684 H -23.6912018486 -0.0560340571 8.7910469947 H -24.1228575395 1.5870170681 8.7788708093 H -24.0998383965 0.7143300541 10.2680503995 23 # ORCA AIMD Position Step 952, t=952.00 fs, E_Pot=-756.29650755 Hartree Al 0.2557753890 0.6536404231 -1.6090691702 O -0.1572820257 2.5256052219 -1.2181472138 H 0.4520175684 3.1521803493 -0.7554501702 H -1.0214741755 2.5574826534 -0.7347967319 O 2.1618834765 1.2319724236 -1.7968101998 H 2.5284078674 1.6848006237 -2.5932032050 H 2.8938673535 1.1422656663 -1.1378311050 O -1.3715030947 0.2318646552 -1.1799933734 H -2.2269734121 0.0106413844 -1.5668031029 H -25.3702355205 0.3432641697 9.0598815504 O 0.7748229339 -1.1161759074 -2.2669501851 H 1.6323998899 -1.5519719094 -2.4833603172 H 0.0694361070 -1.8022814116 -2.2803740930 O 0.1139653889 1.2596050112 -3.5073554412 H -0.0664961947 0.6402859982 -4.2460258891 H -0.2885376668 2.1237791627 -3.7311316721 O 0.6497528692 0.2721111916 0.2984236325 H 1.2962330628 -0.3367719410 0.7337151326 H -0.2615786117 0.0176812845 0.6079901246 N -24.3673533908 0.6425065763 9.2382362351 H -23.7084509574 -0.0517451137 8.7957517127 H -24.1577398145 1.5721476959 8.7902646792 H -24.1247013514 0.7159889859 10.2748257682 23 # ORCA AIMD Position Step 953, t=953.00 fs, E_Pot=-756.29690516 Hartree Al 0.2613871175 0.6545530486 -1.6119451722 O -0.1513516505 2.5275442668 -1.2187809472 H 0.4568705268 3.1635158259 -0.7534338496 H -1.0146918851 2.5638338021 -0.7336247010 O 2.1640380402 1.2326381686 -1.7977721054 H 2.5368986510 1.6874498833 -2.5907971483 H 2.8931035230 1.1459610095 -1.1396498690 O -1.3680928270 0.2317598183 -1.1816652027 H -2.2262125204 0.0032684270 -1.5703411102 H -25.4007293922 0.3539533411 9.0709365922 O 0.7777757112 -1.1183843602 -2.2676240947 H 1.6330637669 -1.5586174906 -2.4904789315 H 0.0687222218 -1.7971664415 -2.2858208989 O 0.1148600118 1.2582685479 -3.5077219148 H -0.0693283728 0.6370413309 -4.2457010052 H -0.2898062682 2.1208880746 -3.7371668380 O 0.6517813082 0.2722063292 0.2966599214 H 1.2993574647 -0.3373253019 0.7243262704 H -0.2569341425 0.0179615325 0.6074512294 N -24.3909445804 0.6423499613 9.2504518488 H -23.7297835206 -0.0454689145 8.8029908986 H -24.1960129863 1.5538821959 8.8035792828 H -24.1542453364 0.7161515101 10.2731644364 23 # ORCA AIMD Position Step 954, t=954.00 fs, E_Pot=-756.29692163 Hartree Al 0.2668804012 0.6554984697 -1.6148266296 O -0.1452333829 2.5298555109 -1.2189981977 H 0.4586943778 3.1723559033 -0.7543940852 H -1.0073490056 2.5697512612 -0.7346363996 O 2.1663070129 1.2332590845 -1.7987137062 H 2.5442498662 1.6888780977 -2.5874024908 H 2.8912094698 1.1503205024 -1.1424415974 O -1.3646307063 0.2315559412 -1.1833558632 H -2.2250281411 -0.0037566333 -1.5739978796 H -25.4220286284 0.3669019212 9.0850459465 O 0.7808943803 -1.1206377161 -2.2683763618 H 1.6319462008 -1.5639367459 -2.4973859632 H 0.0671801148 -1.7929260880 -2.2905514213 O 0.1158784742 1.2567785783 -3.5080722832 H -0.0722026720 0.6341730068 -4.2458515527 H -0.2921761926 2.1190653377 -3.7430993452 O 0.6539825607 0.2722119379 0.2948826987 H 1.3005394902 -0.3363421446 0.7145940669 H -0.2520273318 0.0180042168 0.6066619351 N -24.4144797342 0.6417973940 9.2625824239 H -23.7554410649 -0.0378471836 8.8128154434 H -24.2357786587 1.5386440998 8.8162747575 H -24.1871959033 0.7151852391 10.2676820909 23 # ORCA AIMD Position Step 955, t=955.00 fs, E_Pot=-756.29661619 Hartree Al 0.2722261196 0.6564722710 -1.6176999369 O -0.1388958709 2.5325676375 -1.2187922153 H 0.4574765437 3.1782336754 -0.7586662960 H -1.0000286905 2.5750484465 -0.7376918663 O 2.1686233108 1.2338412688 -1.7996976530 H 2.5503654797 1.6893287681 -2.5836560322 H 2.8895536324 1.1549985103 -1.1445961134 O -1.3612033019 0.2312292407 -1.1851225206 H -2.2215631814 -0.0098652001 -1.5769861777 H -25.4358004958 0.3804995594 9.1018499628 O 0.7841749350 -1.1228965583 -2.2692015805 H 1.6293795820 -1.5680978922 -2.5041363606 H 0.0645321760 -1.7899065618 -2.2945475755 O 0.1169799971 1.2551741762 -3.5084793955 H -0.0748980358 0.6318920936 -4.2459440261 H -0.2951495928 2.1175158937 -3.7484480859 O 0.6563340823 0.2722192237 0.2930143922 H 1.3010739399 -0.3350786001 0.7054848682 H -0.2476418498 0.0176023939 0.6058319836 N -24.4381752269 0.6406058783 9.2744001832 H -23.7844735133 -0.0304971071 8.8244980421 H -24.2751798775 1.5324302896 8.8259085371 H -24.2216734170 0.7136971854 10.2650863995 23 # ORCA AIMD Position Step 956, t=956.00 fs, E_Pot=-756.29644311 Hartree Al 0.2773991626 0.6574687079 -1.6205516086 O -0.1323714681 2.5356083966 -1.2182404861 H 0.4545780546 3.1822035746 -0.7654852749 H -0.9936663372 2.5796074924 -0.7424071698 O 2.1709118443 1.2343733652 -1.8007529563 H 2.5553995263 1.6892877327 -2.5805863697 H 2.8893641940 1.1596946303 -1.1446546072 O -1.3578279212 0.2307749696 -1.1869936061 H -2.2150613354 -0.0147763377 -1.5789920342 H -25.4465230547 0.3924944372 9.1204258655 O 0.7875318289 -1.1251313142 -2.2700821831 H 1.6263991144 -1.5716568989 -2.5109880813 H 0.0610953978 -1.7879048508 -2.2977815981 O 0.1181201862 1.2535156748 -3.5090069603 H -0.0772356951 0.6302513169 -4.2456265311 H -0.2981338423 2.1152743416 -3.7526948237 O 0.6587841167 0.2723229753 0.2909793646 H 1.3024550460 -0.3349360744 0.6980189527 H -0.2443049963 0.0166495840 0.6050681738 N -24.4620710261 0.6388642508 9.2856693373 H -23.8150590248 -0.0256081778 8.8367488164 H -24.3130032065 1.5377740740 8.8316408112 H -24.2557703347 0.7123600272 10.2717590119 23 # ORCA AIMD Position Step 957, t=957.00 fs, E_Pot=-756.29653117 Hartree Al 0.2823779217 0.6584809913 -1.6233673108 O -0.1257553343 2.5388265564 -1.2174748732 H 0.4522956789 3.1864690180 -0.7732744686 H -0.9891604357 2.5833820597 -0.7483457530 O 2.1731401884 1.2348336952 -1.8018575155 H 2.5596217078 1.6892715838 -2.5792190576 H 2.8910581137 1.1642511865 -1.1419830025 O -1.3544342301 0.2302145705 -1.1889590996 H -2.2062007463 -0.0186124795 -1.5803235187 H -25.4603353214 0.4004575193 9.1394962664 O 0.7908346435 -1.1273276253 -2.2709957515 H 1.6242685970 -1.5753155635 -2.5182848300 H 0.0576533424 -1.7863192302 -2.3002156929 O 0.1192674695 1.2518589354 -3.5096928129 H -0.0791114847 0.6290654476 -4.2448382757 H -0.3006789998 2.1116987251 -3.7554299565 O 0.6612855355 0.2725760253 0.2887388457 H 1.3056113716 -0.3367797540 0.6928092873 H -0.2420718063 0.0151804088 0.6043050906 N -24.4859923352 0.6370374257 9.2962862053 H -23.8451235073 -0.0252641181 8.8481587919 H -24.3488634392 1.5522693831 8.8349746155 H -24.2882895616 0.7116317329 10.2903576029 23 # ORCA AIMD Position Step 958, t=958.00 fs, E_Pot=-756.29671724 Hartree Al 0.2871451556 0.6595025757 -1.6261308829 O -0.1191734998 2.5420499430 -1.2166290233 H 0.4529304193 3.1934453754 -0.7803077518 H -0.9869599226 2.5864019571 -0.7552048537 O 2.1753466780 1.2352037156 -1.8029479573 H 2.5632287965 1.6895735772 -2.5801204234 H 2.8939751505 1.1686860155 -1.1370739207 O -1.3508858486 0.2295909185 -1.1909783415 H -2.1967822343 -0.0218329974 -1.5817793176 H -25.4825173568 0.4025285653 9.1578914630 O 0.7939685050 -1.1294856147 -2.2719255348 H 1.6238752780 -1.5795975705 -2.5262821436 H 0.0550972623 -1.7844916220 -2.3018140130 O 0.1204135592 1.2502338054 -3.5105434273 H -0.0805003162 0.6279356309 -4.2437982631 H -0.3026435802 2.1067901043 -3.7564580725 O 0.6638273155 0.2729605668 0.2863097329 H 1.3103964153 -0.3404778662 0.6897721886 H -0.2405169372 0.0133618704 0.6033075759 N -24.5096649071 0.6357506633 9.3063873059 H -23.8731997995 -0.0305778479 8.8578201866 H -24.3828763613 1.5701684461 8.8388918506 H -24.3190792246 0.7115448548 10.3180777464 23 # ORCA AIMD Position Step 959, t=959.00 fs, E_Pot=-756.29687983 Hartree Al 0.2916895665 0.6605282657 -1.6288255840 O -0.1127229709 2.5451666843 -1.2157796730 H 0.4576156055 3.2044784957 -0.7855613987 H -0.9868303383 2.5887822238 -0.7629007588 O 2.1776277639 1.2354804928 -1.8039542578 H 2.5662138619 1.6901112652 -2.5831323161 H 2.8967190932 1.1731442197 -1.1312643058 O -1.3470370487 0.2289521678 -1.1930029407 H -2.1888585343 -0.0249942481 -1.5842711750 H -25.5144699225 0.3981558828 9.1750655280 O 0.7968887007 -1.1316158590 -2.2728694136 H 1.6252613116 -1.5845846550 -2.5349927733 H 0.0540371981 -1.7820481916 -2.3025598596 O 0.1215743643 1.2486335535 -3.5115405096 H -0.0814309471 0.6263841490 -4.2428718118 H -0.3042294683 2.1012199971 -3.7558278726 O 0.6664430573 0.2733952157 0.2837563767 H 1.3156658829 -0.3449657170 0.6881886843 H -0.2389399244 0.0114382779 0.6017471910 N -24.5329424262 0.6354729648 9.3162674540 H -23.8991111054 -0.0410483853 8.8658142271 H -24.4152437578 1.5853444468 8.8463019608 H -24.3486709044 0.7117600497 10.3483636784 23 # ORCA AIMD Position Step 960, t=960.00 fs, E_Pot=-756.29689888 Hartree Al 0.2960080161 0.6615554312 -1.6314355330 O -0.1064225897 2.5481792230 -1.2149164628 H 0.4656159267 3.2189925585 -0.7892354026 H -0.9879159475 2.5907288047 -0.7715285416 O 2.1800935325 1.2356795877 -1.8048369832 H 2.5683740006 1.6904634963 -2.5874474728 H 2.8978605543 1.1778119549 -1.1260685495 O -1.3428027409 0.2283304920 -1.1950049109 H -2.1836736758 -0.0284361696 -1.5883526735 H -25.5527311041 0.3882854182 9.1912121572 O 0.7996385365 -1.1337302861 -2.2738411066 H 1.6275926446 -1.5898809209 -2.5441563422 H 0.0545603359 -1.7790831926 -2.3024663810 O 0.1227817797 1.2470197038 -3.5126559673 H -0.0819491738 0.6240321957 -4.2423891469 H -0.3058823827 2.0960713669 -3.7537783481 O 0.6691911592 0.2737740799 0.2811596820 H 1.3198936781 -0.3487985520 0.6870769446 H -0.2366645817 0.0096582993 0.5993155412 N -24.5559393673 0.6363330015 9.3262041262 H -23.9239846931 -0.0545959704 8.8732071100 H -24.4460434925 1.5934450757 8.8589845903 H -24.3776586978 0.7118159747 10.3743162239 23 # ORCA AIMD Position Step 961, t=961.00 fs, E_Pot=-756.29686821 Hartree Al 0.3001025161 0.6625838565 -1.6339482430 O -0.1002136997 2.5511891843 -1.2139665611 H 0.4746928574 3.2347691032 -0.7925021841 H -0.9890767766 2.5925209174 -0.7812107250 O 2.1828175220 1.2358269991 -1.8056049576 H 2.5694516040 1.6900775798 -2.5919811688 H 2.8965985436 1.1828358113 -1.1225198979 O -1.3382016656 0.2277272274 -1.1969977094 H -2.1809269926 -0.0320422646 -1.5938780318 H -25.5910172071 0.3748642521 9.2068998612 O 0.8023244452 -1.1358299555 -2.2748638448 H 1.6295910371 -1.5948279876 -2.5533441462 H 0.0562105288 -1.7761452450 -2.3015694859 O 0.1240678622 1.2453413637 -3.5138691983 H -0.0820777358 0.6207689614 -4.2424787303 H -0.3080672399 2.0923575294 -3.7506196391 O 0.6721268414 0.2740141002 0.2785831102 H 1.3219312155 -0.3508377751 0.6856458844 H -0.2333468064 0.0082037228 0.5958243335 N -24.5789633305 0.6381238908 9.3363710428 H -23.9496039771 -0.0682632110 8.8815651335 H -24.4751886180 1.5928068501 8.8772185042 H -24.4063250247 0.7113459979 10.3911284080 23 # ORCA AIMD Position Step 962, t=962.00 fs, E_Pot=-756.29706979 Hartree Al 0.3039791309 0.6636144910 -1.6363547324 O -0.0940045916 2.5543251158 -1.2128524749 H 0.4822325663 3.2491289016 -0.7967347986 H -0.9893151736 2.5944816551 -0.7919411141 O 2.1858019755 1.2359451909 -1.8063105441 H 2.5693254632 1.6885274095 -2.5958306030 H 2.8931089539 1.1882868131 -1.1207798591 O -1.3333434684 0.2271158964 -1.1990314492 H -2.1789647141 -0.0352817204 -1.6000752351 H -25.6233383921 0.3600931210 9.2226210714 O 0.8050630632 -1.1378978111 -2.2759590830 H 1.6301472428 -1.5988301861 -2.5621464463 H 0.0582149200 -1.7740142269 -2.2999126094 O 0.1254494747 1.2435626939 -3.5151773026 H -0.0818084330 0.6168002498 -4.2430250836 H -0.3110307403 2.0905428695 -3.7466101401 O 0.6752782863 0.2740867390 0.2760495601 H 1.3215146925 -0.3507190996 0.6836011742 H -0.2291133583 0.0071563720 0.5912580123 N -24.6023588402 0.6404006474 9.3468444540 H -23.9775268976 -0.0791810749 8.8922992077 H -24.5024455780 1.5847124129 8.8997466818 H -24.4345312628 0.7101805334 10.3971213430 23 # ORCA AIMD Position Step 963, t=963.00 fs, E_Pot=-756.29746021 Hartree Al 0.3076491135 0.6646484036 -1.6386496410 O -0.0877198514 2.5576670852 -1.2115418072 H 0.4863447678 3.2601561297 -0.8027955062 H -0.9881190248 2.5969490359 -0.8034935005 O 2.1889703869 1.2360406013 -1.8070291655 H 2.5681508853 1.6857028075 -2.5986198307 H 2.8885050995 1.1941717807 -1.1201111468 O -1.3283695521 0.2264607030 -1.2011651503 H -2.1757488358 -0.0375013519 -1.6059816952 H -25.6460527170 0.3458574998 9.2385574037 O 0.8079256039 -1.1399021620 -2.2771358702 H 1.6288103286 -1.6016239597 -2.5703484868 H 0.0598629364 -1.7733639162 -2.2975298975 O 0.1269197197 1.2416837086 -3.5165938318 H -0.0811192913 0.6125829006 -4.2437370107 H -0.3146573894 2.0902834556 -3.7418881938 O 0.6786345270 0.2740259113 0.2735356745 H 1.3193841639 -0.3489799255 0.6812301180 H -0.2245133391 0.0065034291 0.5857697705 N -24.6263974566 0.6425923674 9.3576237401 H -24.0084283400 -0.0853583469 8.9061673137 H -24.5274754615 1.5731776486 8.9239583409 H -24.4617278022 0.7083601226 10.3939667910 23 # ORCA AIMD Position Step 964, t=964.00 fs, E_Pot=-756.29764754 Hartree Al 0.3111236514 0.6656846946 -1.6408297022 O -0.0813328549 2.5612019724 -1.2100700016 H 0.4865061897 3.2674548877 -0.8106634562 H -0.9855728096 2.6002339218 -0.8154329916 O 2.1921915687 1.2360975820 -1.8078290995 H 2.5663979327 1.6818686303 -2.6006240801 H 2.8844202920 1.2004768783 -1.1192354039 O -1.3233813372 0.2257383743 -1.2034397000 H -2.1698765650 -0.0382426906 -1.6109055642 H -25.6587002585 0.3333803191 9.2545330559 O 0.8109020236 -1.1418087199 -2.2783861284 H 1.6259930669 -1.6033989114 -2.5780253796 H 0.0608759161 -1.7744442553 -2.2944290433 O 0.1284542273 1.2397426403 -3.5181359826 H -0.0800176700 0.6086363769 -4.2443305352 H -0.3185257980 2.0905808020 -3.7365028550 O 0.6821502828 0.2739132528 0.2709848825 H 1.3170325447 -0.3468538691 0.6792747155 H -0.2203370911 0.0061727326 0.5796034308 N -24.6512311167 0.6441427190 9.3686299731 H -24.0417685364 -0.0861724181 8.9230125475 H -24.5499366634 1.5638682039 8.9464814318 H -24.4870163051 0.7061047082 10.3864283445 23 # ORCA AIMD Position Step 965, t=965.00 fs, E_Pot=-756.29746392 Hartree Al 0.3144189396 0.6667211913 -1.6428922106 O -0.0748773937 2.5648167419 -1.2085352564 H 0.4836603827 3.2723006178 -0.8194300744 H -0.9822574719 2.6045962358 -0.8272044667 O 2.1953292560 1.2360820110 -1.8087417540 H 2.5647540264 1.6775572210 -2.6025926010 H 2.8823183781 1.2072175891 -1.1169900475 O -1.3184001115 0.2249505607 -1.2058589134 H -2.1612483393 -0.0374542387 -1.6147456759 H -25.6641016164 0.3230203562 9.2700608686 O 0.8139027737 -1.1435929896 -2.2796871807 H 1.6228043852 -1.6047168068 -2.5855087762 H 0.0615491682 -1.7769812887 -2.2905986227 O 0.1300253610 1.2377984187 -3.5198091888 H -0.0785710475 0.6053643199 -4.2446847851 H -0.3221109848 2.0902287814 -3.7305096941 O 0.6857649031 0.2738384833 0.2683336876 H 1.3160666662 -0.3457042559 0.6785694115 H -0.2172737224 0.0061015437 0.5729954162 N -24.6768689854 0.6447018474 9.3796999947 H -24.0757804799 -0.0825224709 8.9417381571 H -24.5696851396 1.5618458066 8.9643152420 H -24.5093028392 0.7037546039 10.3813432147 23 # ORCA AIMD Position Step 966, t=966.00 fs, E_Pot=-756.29713135 Hartree Al 0.3175543166 0.6677539680 -1.6448357324 O -0.0684416731 2.5683259454 -1.2070719186 H 0.4798413262 3.2772341671 -0.8275880027 H -0.9789512462 2.6102189602 -0.8382730665 O 2.1982968585 1.2359534094 -1.8097431338 H 2.5639429900 1.6733591877 -2.6053875748 H 2.8828403160 1.2144638059 -1.1129896966 O -1.3133620714 0.2241250470 -1.2083878731 H -2.1511168807 -0.0355088853 -1.6180254085 H -25.6679438967 0.3141981391 9.2844375065 O 0.8167988179 -1.1452481230 -2.2810111176 H 1.6205539854 -1.6062471534 -2.5932238136 H 0.0626141281 -1.7803113724 -2.2860250118 O 0.1316181767 1.2359052483 -3.5215964028 H -0.0769146479 0.6029450467 -4.2449169459 H -0.3250270060 2.0883208186 -3.7240662151 O 0.6894334164 0.2738548768 0.2655459609 H 1.3174727629 -0.3463594548 0.6796012386 H -0.2156528486 0.0062793077 0.5660887391 N -24.7031413341 0.6443288006 9.3906480854 H -24.1077685752 -0.0765909237 8.9605187951 H -24.5870588887 1.5687023116 8.9762122113 H -24.5276768249 0.7016587330 10.3851010174 23 # ORCA AIMD Position Step 967, t=967.00 fs, E_Pot=-756.29696402 Hartree Al 0.3205556138 0.6687788041 -1.6466588875 O -0.0621350360 2.5715395174 -1.2058039369 H 0.4772719229 3.2849904626 -0.8336429406 H -0.9762799347 2.6171984999 -0.8482610462 O 2.2010893104 1.2356827434 -1.8107660680 H 2.5644874033 1.6696507948 -2.6094959122 H 2.8855266959 1.2223230350 -1.1079209957 O -1.3081572638 0.2233038054 -1.2109662351 H -2.1415568302 -0.0330364986 -1.6216618381 H -25.6773222740 0.3056628568 9.2969346889 O 0.8194836887 -1.1467863919 -2.2823383745 H 1.6201299851 -1.6084222228 -2.6014580822 H 0.0648628043 -1.7837111291 -2.2807108159 O 0.1332400945 1.2340910124 -3.5234573662 H -0.0752338387 0.6013187630 -4.2453557874 H -0.3272072074 2.0846086368 -3.7174767507 O 0.6931475071 0.2739476139 0.2626350011 H 1.3211090495 -0.3486403227 0.6821894105 H -0.2152787875 0.0067750670 0.5588991607 N -24.7296957388 0.6434987309 9.4014172303 H -24.1348442105 -0.0710559098 8.9773252689 H -24.6030127494 1.5815584113 8.9831534092 H -24.5419799313 0.7000218711 10.4003227794 23 # ORCA AIMD Position Step 968, t=968.00 fs, E_Pot=-756.29718866 Hartree Al 0.3234474640 0.6697907113 -1.6483587005 O -0.0560350129 2.5743530094 -1.2047950750 H 0.4772455962 3.2970750617 -0.8368377935 H -0.9744380124 2.6255254903 -0.8570248830 O 2.2037738898 1.2352660180 -1.8117380089 H 2.5665539102 1.6664269698 -2.6147295272 H 2.8891186225 1.2308867541 -1.1032417056 O -1.3026925227 0.2225228407 -1.2135402749 H -2.1343821058 -0.0305850029 -1.6264533951 H -25.6979423097 0.2962818239 9.3070991055 O 0.8219232938 -1.1482345049 -2.2836687628 H 1.6215900682 -1.6112035486 -2.6101878061 H 0.0687741887 -1.7867069581 -2.2746730039 O 0.1349220675 1.2323477272 -3.5253387211 H -0.0737264612 0.6002656214 -4.2464283517 H -0.3289520902 2.0795858885 -3.7111686350 O 0.6969352801 0.2740420203 0.2596606583 H 1.3258273535 -0.3514678669 0.6855418281 H -0.2155395807 0.0077110512 0.5513323025 N -24.7560997825 0.6428366993 9.4121676909 H -24.1550181335 -0.0678813116 8.9906807674 H -24.6189278451 1.5948484629 8.9875384455 H -24.5531686290 0.6988200326 10.4243417267 23 # ORCA AIMD Position Step 969, t=969.00 fs, E_Pot=-756.29758535 Hartree Al 0.3262591519 0.6707868967 -1.6499336936 O -0.0501490798 2.5768098794 -1.2040198793 H 0.4794061232 3.3127443224 -0.8376062596 H -0.9730941516 2.6350995895 -0.8646600664 O 2.2064494696 1.2347264208 -1.8126234197 H 2.5699374260 1.6633178769 -2.6202551257 H 2.8922263365 1.2401774440 -1.1004689798 O -1.2969592528 0.2217918121 -1.2160868008 H -2.1302379044 -0.0283440587 -1.6326479442 H -25.7308018341 0.2861535950 9.3150664708 O 0.8241704811 -1.1496225176 -2.2850232965 H 1.6241345286 -1.6140633674 -2.6190406558 H 0.0742974921 -1.7892669594 -2.2679404599 O 0.1367066923 1.2306362562 -3.5271897229 H -0.0725438197 0.5995668274 -4.2484672372 H -0.3308026021 2.0742440787 -3.7056071179 O 0.7008361562 0.2740414413 0.2567007084 H 1.3300796492 -0.3534226324 0.6886176810 H -0.2156340252 0.0092107166 0.5432813389 N -24.7820409967 0.6427442602 9.4231701301 H -24.1682953888 -0.0671626887 9.0003777707 H -24.6362069129 1.6031808088 8.9918945269 H -24.5630968842 0.6978622602 10.4509224288 23 # ORCA AIMD Position Step 970, t=970.00 fs, E_Pot=-756.29763752 Hartree Al 0.3290229042 0.6717660867 -1.6513839861 O -0.0444260986 2.5790795844 -1.2033845786 H 0.4821162581 3.3293683720 -0.8373125403 H -0.9715487550 2.6457297990 -0.8714233923 O 2.2091985601 1.2341028437 -1.8134428395 H 2.5742020528 1.6597840001 -2.6249647926 H 2.8939492684 1.2501335364 -1.1005030230 O -1.2910530867 0.2210882325 -1.2186257916 H -2.1282295837 -0.0260441262 -1.6397517102 H -25.7715160659 0.2769238430 9.3215802644 O 0.8263362866 -1.1509691941 -2.2864351736 H 1.6265485957 -1.6162365112 -2.6274554648 H 0.0808811369 -1.7917767064 -2.2605375792 O 0.1386317055 1.2289073751 -3.5289785537 H -0.0717533821 0.5991169583 -4.2515806628 H -0.3333034232 2.0696208723 -3.7011843368 O 0.7048745652 0.2738739721 0.2538149361 H 1.3326569249 -0.3534282172 0.6905947702 H -0.2148780723 0.0113401084 0.5347127703 N -24.8074412557 0.6432218187 9.4346259535 H -24.1768498680 -0.0670581708 9.0075375590 H -24.6559280662 1.6032524365 8.9980084183 H -24.5738528788 0.6969588170 10.4735846606 23 # ORCA AIMD Position Step 971, t=971.00 fs, E_Pot=-756.29740870 Hartree Al 0.3317689078 0.6727271066 -1.6527133607 O -0.0387998977 2.5813730514 -1.2027781982 H 0.4835171347 3.3438012049 -0.8375362729 H -0.9690642157 2.6571425512 -0.8776149525 O 2.2120537019 1.2334318416 -1.8142639083 H 2.5788984790 1.6553785721 -2.6279940649 H 2.8942174165 1.2606377074 -1.1032484060 O -1.2851338394 0.2203697014 -1.2212085207 H -2.1264084469 -0.0231189335 -1.6467552715 H -25.8129747393 0.2709270058 9.3276811654 O 0.8285388282 -1.1522722499 -2.2879348806 H 1.6278137013 -1.6170766173 -2.6349388089 H 0.0876964319 -1.7948507943 -2.2524664210 O 0.1407129346 1.2271285393 -3.5307018280 H -0.0713211465 0.5989846150 -4.2555947029 H -0.3367297868 2.0663025825 -3.6981240343 O 0.7090470402 0.2735247834 0.2510202448 H 1.3331935469 -0.3512175151 0.6912057108 H -0.2129752747 0.0140574116 0.5257251776 N -24.8323979983 0.6439490431 9.4465988856 H -24.1841016006 -0.0648602587 9.0139757156 H -24.6786720241 1.5945365029 9.0065806217 H -24.5871679896 0.6960453006 10.4879127136 23 # ORCA AIMD Position Step 972, t=972.00 fs, E_Pot=-756.29742697 Hartree Al 0.3345267161 0.6736695187 -1.6539284275 O -0.0332336650 2.5838500858 -1.2021203756 H 0.4825135292 3.3537788441 -0.8394071206 H -0.9651509595 2.6690092751 -0.8834856989 O 2.2149867132 1.2327322163 -1.8151747059 H 2.5837460326 1.6499513373 -2.6291219126 H 2.8937685090 1.2715580286 -1.1076347094 O -1.2793547271 0.2195959313 -1.2238828547 H -2.1229217880 -0.0190540333 -1.6526889965 H -25.8487313212 0.2700156924 9.3343317989 O 0.8308476254 -1.1535108398 -2.2895359435 H 1.6275780152 -1.6163308560 -2.6412725208 H 0.0940405880 -1.7989962913 -2.2437192441 O 0.1429345245 1.2253062809 -3.5323823318 H -0.0711332652 0.5993445916 -4.2601298700 H -0.3409168984 2.0641339605 -3.6964359180 O 0.7133171614 0.2730436676 0.2482821673 H 1.3322945013 -0.3474443056 0.6908386270 H -0.2100768246 0.0172090909 0.5165688280 N -24.8570607084 0.6444640812 9.4590340182 H -24.1934125615 -0.0583353460 9.0213816612 H -24.7044773880 1.5792617772 9.0171609561 H -24.6040723513 0.6952232393 10.4925352123 23 # ORCA AIMD Position Step 973, t=973.00 fs, E_Pot=-756.29778588 Hartree Al 0.3373229117 0.6745911589 -1.6550375103 O -0.0277379188 2.5865673570 -1.2013879609 H 0.4792614296 3.3587129849 -0.8432537576 H -0.9598194178 2.6809718366 -0.8891544173 O 2.2179247664 1.2319999310 -1.8162502224 H 2.5887127707 1.6437058163 -2.6288918792 H 2.8937852720 1.2827780471 -1.1120169550 O -1.2738060702 0.2187464015 -1.2266669207 H -2.1168845415 -0.0136354996 -1.6570522787 H -25.8749330431 0.2748894601 9.3421966698 O 0.8332527419 -1.1546559990 -2.2912272032 H 1.6263150851 -1.6142390853 -2.6466025481 H 0.0996461667 -1.8043420580 -2.2343045737 O 0.1452529258 1.2234873531 -3.5340570075 H -0.0710323217 0.6003627750 -4.2647370949 H -0.3453042822 2.0623302679 -3.6959558501 O 0.7176249960 0.2725281210 0.2455280234 H 1.3312753979 -0.3434343375 0.6903815078 H -0.2066986103 0.0205554690 0.5076116365 N -24.8815569822 0.6443098496 9.4717881580 H -24.2071154503 -0.0465943088 9.0307546202 H -24.7328901757 1.5619373107 9.0282780816 H -24.6247519013 0.6947458339 10.4892762697 23 # ORCA AIMD Position Step 974, t=974.00 fs, E_Pot=-756.29800580 Hartree Al 0.3401811867 0.6754884909 -1.6560501473 O -0.0223715466 2.5894631191 -1.2006190855 H 0.4751932959 3.3598700433 -0.8485543499 H -0.9535966256 2.6926775889 -0.8945990332 O 2.2207903608 1.2312136862 -1.8175203932 H 2.5939830360 1.6371169248 -2.6284465707 H 2.8952945168 1.2941941368 -1.1148479638 O -1.2684887292 0.2178271305 -1.2295353756 H -2.1088149828 -0.0070539717 -1.6600355504 H -25.8910420192 0.2848702562 9.3515402620 O 0.8356676977 -1.1556834117 -2.2929744246 H 1.6251409286 -1.6114353716 -2.6513777496 H 0.1048081790 -1.8105279975 -2.2242827333 O 0.1476127675 1.2217407334 -3.5357620280 H -0.0708572037 0.6020696847 -4.2690456393 H -0.3491574753 2.0598874408 -3.6964283007 O 0.7219092717 0.2720858974 0.2426763001 H 1.3315882004 -0.3406375593 0.6908376859 H -0.2035006397 0.0238231092 0.4992650318 N -24.9059609535 0.6431664175 9.4846353447 H -24.2260205496 -0.0304079676 9.0421496285 H -24.7631642402 1.5480778069 9.0379642203 H -24.6485300549 0.6949933560 10.4828923711 23 # ORCA AIMD Position Step 975, t=975.00 fs, E_Pot=-756.29768154 Hartree Al 0.3431182797 0.6763562359 -1.6569740967 O -0.0172243027 2.5923841191 -1.1998960962 H 0.4726124807 3.3599282042 -0.8541716899 H -0.9473610773 2.7038156603 -0.8997009539 O 2.2235506425 1.2303504810 -1.8189554457 H 2.5998100863 1.6307068339 -2.6290665764 H 2.8985485342 1.3056881091 -1.1153863381 O -1.2633227544 0.2168651308 -1.2324305329 H -2.1003590458 0.0002073039 -1.6623901750 H -25.9000469288 0.2979020917 9.3621670384 O 0.8379722609 -1.1565820226 -2.2947345099 H 1.6253350455 -1.6086763393 -2.6561506329 H 0.1102048810 -1.8168635790 -2.2137614026 O 0.1499699363 1.2201301785 -3.5375214419 H -0.0704821243 0.6042652673 -4.2728884947 H -0.3518841687 2.0561075518 -3.6976045270 O 0.7261388686 0.2717863848 0.2396750378 H 1.3340891787 -0.3399225718 0.6928127600 H -0.2010092903 0.0267763651 0.4918699528 N -24.9302607898 0.6410035783 9.4972841933 H -24.2492535000 -0.0121413430 9.0546302852 H -24.7946120876 1.5420563219 9.0447572840 H -24.6740729801 0.6964337660 10.4800082536 23 # ORCA AIMD Position Step 976, t=976.00 fs, E_Pot=-756.29699857 Hartree Al 0.3461527189 0.6771903105 -1.6578177387 O -0.0123847516 2.5951576938 -1.1993084665 H 0.4738464552 3.3618023672 -0.8588809478 H -0.9419960462 2.7141510681 -0.9043159729 O 2.2262459332 1.2294050135 -1.8204833909 H 2.6063047833 1.6247877161 -2.6316085081 H 2.9028081945 1.3170720115 -1.1139884268 O -1.2581986997 0.2158931536 -1.2352806354 H -2.0936248593 0.0075676910 -1.6651117088 H -25.9079870994 0.3108479654 9.3734393807 O 0.8400733617 -1.1573580339 -2.2964745880 H 1.6277031638 -1.6064786099 -2.6612829169 H 0.1165666389 -1.8226326123 -2.2028932382 O 0.1523041485 1.2186906022 -3.5393430440 H -0.0698137943 0.6065507127 -4.2762873711 H -0.3532336255 2.0509241850 -3.6993090825 O 0.7303270383 0.2716278816 0.2365278008 H 1.3385642897 -0.3411180997 0.6961446785 H -0.1993493575 0.0292765901 0.4856397995 N -24.9543133250 0.6381813697 9.5094664116 H -24.2745569704 0.0047701333 9.0665100992 H -24.8269225420 1.5449964630 9.0487522488 H -24.6999997694 0.6995119718 10.4866378378 23 # ORCA AIMD Position Step 977, t=977.00 fs, E_Pot=-756.29661450 Hartree Al 0.3493027505 0.6779880289 -1.6585895303 O -0.0078960238 2.5976891776 -1.1989058327 H 0.4801829465 3.3670869794 -0.8620453520 H -0.9380380166 2.7235408376 -0.9083483446 O 2.2289791772 1.2284000681 -1.8220330341 H 2.6132799948 1.6192915055 -2.6361127030 H 2.9066646674 1.3280896167 -1.1118165614 O -1.2530486713 0.2149304697 -1.2380346364 H -2.0900500371 0.0146521103 -1.6688752448 H -25.9221934003 0.3202549564 9.3844785481 O 0.8419541231 -1.1580306799 -2.2981885135 H 1.6321510707 -1.6048760413 -2.6667377990 H 0.1243244160 -1.8274109514 -2.1918236409 O 0.1546232437 1.2174181939 -3.5412217528 H -0.0687820161 0.6084148331 -4.2793833547 H -0.3533710732 2.0449772563 -3.7014657893 O 0.7345199521 0.2715430905 0.2332928419 H 1.3438573224 -0.3431290852 0.6999635572 H -0.1981826522 0.0313081105 0.4806242692 N -24.9778524101 0.6353652855 9.5210954703 H -24.2990738026 0.0167661621 9.0759036824 H -24.8601546153 1.5544571463 9.0517494513 H -24.7256877524 0.7044329794 10.5050565707 23 # ORCA AIMD Position Step 978, t=978.00 fs, E_Pot=-756.29692986 Hartree Al 0.3525848660 0.6787484240 -1.6592977193 O -0.0037312878 2.6000225062 -1.1986714637 H 0.4912127083 3.3750717039 -0.8640040458 H -0.9354451515 2.7319279425 -0.9117885187 O 2.2318737050 1.2273818043 -1.8235735362 H 2.6202482801 1.6138003934 -2.6418110470 H 2.9086815608 1.3384602844 -1.1101884589 O -1.2479010533 0.2139718942 -1.2406857398 H -2.0895870494 0.0214622615 -1.6736249532 H -25.9477264843 0.3236550757 9.3946595584 O 0.8436823845 -1.1586202219 -2.2998985505 H 1.6377194417 -1.6034408079 -2.6720762848 H 0.1334238568 -1.8312284099 -2.1806564389 O 0.1569544494 1.2162768890 -3.5431476890 H -0.0673194076 0.6093630387 -4.2823172353 H -0.3527701272 2.0393913829 -3.7040772203 O 0.7387634323 0.2714369765 0.2300559114 H 1.3484899405 -0.3445261036 0.7031154178 H -0.1968282871 0.0329639961 0.4767354535 N -25.0006318084 0.6332407080 9.5323244317 H -24.3206507407 0.0214487983 9.0816025397 H -24.8944494762 1.5660289319 9.0563743752 H -24.7516178867 0.7109472062 10.5324118511 23 # ORCA AIMD Position Step 979, t=979.00 fs, E_Pot=-756.29745703 Hartree Al 0.3560109030 0.6794728895 -1.6599513723 O 0.0001905598 2.6023137462 -1.1985354674 H 0.5050757079 3.3831474742 -0.8658616720 H -0.9336084322 2.7393328523 -0.9147091411 O 2.2350233882 1.2264010482 -1.8251278165 H 2.6265992382 1.6077538848 -2.6475376141 H 2.9079971429 1.3479720425 -1.1099396701 O -1.2428786145 0.2129909569 -1.2432698747 H -2.0907256724 0.0283309432 -1.6785856027 H -25.9839996704 0.3206635887 9.4041124505 O 0.8453785815 -1.1591329290 -2.3016431892 H 1.6430574554 -1.6015463253 -2.6766697454 H 0.1433546346 -1.8345438638 -2.1694241593 O 0.1593271838 1.2152183828 -3.5451157640 H -0.0653436704 0.6090584291 -4.2851075160 H -0.3519618990 2.0353166013 -3.7071700045 O 0.7430746299 0.2712319226 0.2268943302 H 1.3513703208 -0.3442201135 0.7046821155 H -0.1945418286 0.0343968200 0.4738157168 N -25.0226265405 0.6322110314 9.5434068341 H -24.3390395017 0.0186222482 9.0838571597 H -24.9297589299 1.5753883633 9.0649491438 H -24.7788974233 0.7183537209 10.5624449783 23 # ORCA AIMD Position Step 980, t=980.00 fs, E_Pot=-756.29752387 Hartree Al 0.3595876248 0.6801645024 -1.6605610362 O 0.0039637191 2.6047401286 -1.1984183604 H 0.5194284660 3.3882821842 -0.8688482743 H -0.9316288289 2.7458464585 -0.9172048852 O 2.2384562956 1.2254913353 -1.8267604896 H 2.6318568319 1.6007135246 -2.6522943676 H 2.9046577006 1.3565646307 -1.1110535826 O -1.2381384047 0.2119556543 -1.2458400569 H -2.0913628141 0.0356869276 -1.6827033736 H -26.0249758806 0.3128623553 9.4137049587 O 0.8471617762 -1.1595534848 -2.3034578933 H 1.6470612373 -1.5987108884 -2.6799974177 H 0.1533874105 -1.8380233721 -2.1580994300 O 0.1617556618 1.2142089478 -3.5471328974 H -0.0627593937 0.6073972604 -4.2876020706 H -0.3512400960 2.0334162841 -3.7107325018 O 0.7474313645 0.2709003986 0.2238465115 H 1.3522772065 -0.3419218344 0.7043583784 H -0.1908057909 0.0357582101 0.4717165594 N -25.0440765157 0.6322835803 9.5545241961 H -24.3560864962 0.0103483122 9.0844670895 H -24.9657598254 1.5797113742 9.0787540364 H -24.8084835671 0.7257319486 10.5886353598 23 # ORCA AIMD Position Step 981, t=981.00 fs, E_Pot=-756.29730242 Hartree Al 0.3633161279 0.6808269569 -1.6611387683 O 0.0076596550 2.6074123362 -1.1982719220 H 0.5324251765 3.3884359664 -0.8737415848 H -0.9286926731 2.7516302506 -0.9193165399 O 2.2421249478 1.2246545378 -1.8285507409 H 2.6358871295 1.5925499549 -2.6556888586 H 2.8995851774 1.3643684596 -1.1126656326 O -1.2337971291 0.2108448849 -1.2484355382 H -2.0898782751 0.0438161003 -1.6851847556 H -26.0628233458 0.3026374918 9.4245144469 O 0.8490993565 -1.1598500366 -2.3053580322 H 1.6493514754 -1.5948424846 -2.6818758520 H 0.1629128327 -1.8422132181 -2.1466427491 O 0.1642303430 1.2132483519 -3.5492181467 H -0.0594803909 0.6044964042 -4.2895218461 H -0.3504846546 2.0335724253 -3.7146824353 O 0.7517802610 0.2704745481 0.2208999363 H 1.3519661640 -0.3382438594 0.7025587953 H -0.1855348654 0.0371477131 0.4703612074 N -25.0653464335 0.6331615101 9.5657406547 H -24.3746842688 -0.0000606146 9.0860386592 H -25.0019137795 1.5782963506 9.0977549496 H -24.8407176236 0.7322093352 10.6064702008 23 # ORCA AIMD Position Step 982, t=982.00 fs, E_Pot=-756.29736899 Hartree Al 0.3671896606 0.6814631715 -1.6616979167 O 0.0113076372 2.6103246088 -1.1981014505 H 0.5433234124 3.3833440999 -0.8805720138 H -0.9243820157 2.7569173498 -0.9209693126 O 2.2459239225 1.2238599422 -1.8305583792 H 2.6389800396 1.5835047044 -2.6580989378 H 2.8942098713 1.3716648058 -1.1134333975 O -1.2298819320 0.2096580695 -1.2510594367 H -2.0858845152 0.0527280414 -1.6858626380 H -26.0913904032 0.2920944176 9.4373267558 O 0.8511789382 -1.1599879146 -2.3073291815 H 1.6504283045 -1.5903078831 -2.6825332741 H 0.1717237552 -1.8472464492 -2.1350773138 O 0.1667218316 1.2123709396 -3.5513943403 H -0.0554621366 0.6006119100 -4.2905636621 H -0.3492009471 2.0349562401 -3.7188844421 O 0.7560563858 0.2700324298 0.2180016685 H 1.3519010968 -0.3344511630 0.7002391749 H -0.1791341722 0.0385841739 0.4697727977 N -25.0867729255 0.6343958045 9.5770373974 H -24.3973746648 -0.0093224863 9.0909951342 H -25.0375650664 1.5726485050 9.1206223567 H -24.8752089106 0.7371313506 10.6144023949 23 # ORCA AIMD Position Step 983, t=983.00 fs, E_Pot=-756.29779575 Hartree Al 0.3711949525 0.6820742385 -1.6622509389 O 0.0148895616 2.6133467689 -1.1979686714 H 0.5526679384 3.3746383043 -0.8886015197 H -0.9188217177 2.7620104652 -0.9219478141 O 2.2497304714 1.2230577854 -1.8327934958 H 2.6417707182 1.5740977625 -2.6604902156 H 2.8898625608 1.3787697821 -1.1121885599 O -1.2263226184 0.2084148808 -1.2536725041 H -2.0804187542 0.0621595907 -1.6852818487 H -26.1077918016 0.2825217136 9.4524137045 O 0.8533153077 -1.1599428335 -2.3093296869 H 1.6514639513 -1.5858108664 -2.6825144980 H 0.1800838320 -1.8527555608 -2.1235392763 O 0.1691963088 1.2116282200 -3.5536751949 H -0.0507344055 0.5960206167 -4.2905289535 H -0.3467647447 2.0364347689 -3.7232159758 O 0.7602092190 0.2696612080 0.2150882910 H 1.3536409616 -0.3318826509 0.6984422172 H -0.1723415566 0.0400209956 0.4700563648 N -25.1085927309 0.6355103111 9.5883399315 H -24.4253977175 -0.0150939623 9.1008706980 H -25.0719919657 1.5661081691 9.1449819497 H -24.9108901038 0.7401419088 10.6140496091 23 # ORCA AIMD Position Step 984, t=984.00 fs, E_Pot=-756.29810937 Hartree Al 0.3753110516 0.6826594514 -1.6628096569 O 0.0183507661 2.6162588504 -1.1979748920 H 0.5620246070 3.3653221125 -0.8965603173 H -0.9125881998 2.7672584493 -0.9219308996 O 2.2534555332 1.2222013909 -1.8352025262 H 2.6450293520 1.5649311306 -2.6639711827 H 2.8871892363 1.3858845326 -1.1086043224 O -1.2229820222 0.2071467318 -1.2562079431 H -2.0754659942 0.0717055532 -1.6844539314 H -26.1128787702 0.2741642988 9.4694801372 O 0.8553951075 -1.1597092832 -2.3113078284 H 1.6537656350 -1.5821036509 -2.6824248136 H 0.1885506558 -1.8580345404 -2.1122644906 O 0.1716351012 1.2110628320 -3.5560551380 H -0.0454143233 0.5909278796 -4.2894072327 H -0.3427259466 2.0370776807 -3.7276451605 O 0.7642327325 0.2694128911 0.2121257824 H 1.3581243232 -0.3312788054 0.6977472164 H -0.1659879670 0.0413772551 0.4713367135 N -25.1309190604 0.6361330596 9.5995213449 H -24.4582416009 -0.0164762263 9.1159408261 H -25.1046090470 1.5627227952 9.1680510402 H -24.9461689305 0.7412195088 10.6099198589 23 # ORCA AIMD Position Step 985, t=985.00 fs, E_Pot=-756.29786686 Hartree Al 0.3795140856 0.6832176083 -1.6633846493 O 0.0216334306 2.6188309285 -1.1982256840 H 0.5731978431 3.3585698070 -0.9031410732 H -0.9064336246 2.7730167680 -0.9205694355 O 2.2570778179 1.2212683035 -1.8376890599 H 2.6493709051 1.5564331127 -2.6692035440 H 2.8859222523 1.3930048096 -1.1034738620 O -1.2197211875 0.2058821557 -1.2586019614 H -2.0729701842 0.0810191773 -1.6843678240 H -26.1111545622 0.2661300301 9.4877021612 O 0.8573384687 -1.1593021057 -2.3132270198 H 1.6581210186 -1.5796417866 -2.6826236036 H 0.1976645771 -1.8623657120 -2.1015081711 O 0.1740485405 1.2106868143 -3.5585070496 H -0.0396938931 0.5854272592 -4.2873868603 H -0.3370270726 2.0365361573 -3.7322832313 O 0.7681746647 0.2692740000 0.2091353364 H 1.3652106696 -0.3323607115 0.6979139203 H -0.1606558645 0.0425993958 0.4736730561 N -25.1537315841 0.6361466818 9.6104210879 H -24.4936138658 -0.0141779558 9.1351496131 H -25.1350800039 1.5654505093 9.1875933775 H -24.9792334208 0.7406385215 10.6083116650 23 # ORCA AIMD Position Step 986, t=986.00 fs, E_Pot=-756.29714364 Hartree Al 0.3837801162 0.6837475960 -1.6639854784 O 0.0247261949 2.6209242972 -1.1987875646 H 0.5871201597 3.3562061704 -0.9075987759 H -0.9009383870 2.7795906963 -0.9175814051 O 2.2606421736 1.2202687840 -1.8401608999 H 2.6550278247 1.5486870974 -2.6759887295 H 2.8851572588 1.3999474521 -1.0983949059 O -1.2164701464 0.2046347236 -1.2608269153 H -2.0737321665 0.0899804412 -1.6854540079 H -26.1100050866 0.2565105032 9.5058722920 O 0.8591445336 -1.1587508282 -2.3150847529 H 1.6643726696 -1.5783667973 -2.6830292269 H 0.2076689507 -1.8653261151 -2.0914474403 O 0.1764784144 1.2104727419 -3.5609877602 H -0.0338075019 0.5795258894 -4.2847882616 H -0.3300533741 2.0351547519 -3.7373892044 O 0.7721151039 0.2691718386 0.2061898280 H 1.3738104234 -0.3339824054 0.6979917149 H -0.1564392911 0.0437122496 0.4769839166 N -25.1768790147 0.6357960079 9.6209347863 H -24.5277927716 -0.0103176971 9.1563241607 H -25.1633494304 1.5745156202 9.2027563325 H -25.0085461685 0.7387988577 10.6149456705 23 # ORCA AIMD Position Step 987, t=987.00 fs, E_Pot=-756.29663179 Hartree Al 0.3880864268 0.6842512309 -1.6646207737 O 0.0276935334 2.6225541868 -1.1996594613 H 0.6030580342 3.3577495656 -0.9101126774 H -0.8961827764 2.7871709030 -0.9128525911 O 2.2642267794 1.2192368929 -1.8425731557 H 2.6618128295 1.5414433885 -2.6832937949 H 2.8839231978 1.4064739921 -1.0950637575 O -1.2132616487 0.2033997796 -1.2629038201 H -2.0769321917 0.0987201355 -1.6873641291 H -26.1174196900 0.2430774181 9.5227470994 O 0.8608953729 -1.1580862891 -2.3169137618 H 1.6714978461 -1.5777548187 -2.6831654430 H 0.2183686806 -1.8669551613 -2.0821135247 O 0.1789876408 1.2103601517 -3.5634479232 H -0.0279921565 0.5732193492 -4.2819535691 H -0.3225023493 2.0337897838 -3.7433186786 O 0.7761258790 0.2690099380 0.2033843183 H 1.3824768701 -0.3347197212 0.6967972933 H -0.1528980924 0.0448373304 0.4810287451 N -25.2001408238 0.6356185289 9.6311454394 H -24.5565362465 -0.0076680933 9.1767981381 H -25.1895932459 1.5871853457 9.2141914530 H -25.0333623619 0.7359634429 10.6320449511 23 # ORCA AIMD Position Step 988, t=988.00 fs, E_Pot=-756.29694080 Hartree Al 0.3924076797 0.6847313532 -1.6652980300 O 0.0306534731 2.6238651204 -1.2007810048 H 0.6188671453 3.3608565084 -0.9115971083 H -0.8916845554 2.7957768594 -0.9064799542 O 2.2678975592 1.2182111082 -1.8449427242 H 2.6692765190 1.5342927384 -2.6896912497 H 2.8817096672 1.4124328944 -1.0945814972 O -1.2102032283 0.2021631813 -1.2648878298 H -2.0805516737 0.1075030627 -1.6891889100 H -26.1379801828 0.2247786445 9.5375662385 O 0.8627186709 -1.1573262573 -2.3187654119 H 1.6781283435 -1.5770908788 -2.6824098677 H 0.2291830457 -1.8677031652 -2.0733894852 O 0.1816400684 1.2102778364 -3.5658436160 H -0.0224559423 0.5665751799 -4.2791414156 H -0.3151157498 2.0333823943 -3.7504273353 O 0.7802363580 0.2687129465 0.2007985741 H 1.3901097246 -0.3335474237 0.6934820918 H -0.1492608527 0.0461563640 0.4854508986 N -25.2233746480 0.6361388200 9.6413395522 H -24.5766824637 -0.0082255133 9.1945030060 H -25.2141291851 1.5992284766 9.2233940525 H -25.0539381435 0.7321210550 10.6570550151 23 # ORCA AIMD Position Step 989, t=989.00 fs, E_Pot=-756.29760660 Hartree Al 0.3967133999 0.6851912768 -1.6660236976 O 0.0337186228 2.6250431769 -1.2020667751 H 0.6320658567 3.3627120923 -0.9131591079 H -0.8865684127 2.8052374458 -0.8987567417 O 2.2716735164 1.2172145725 -1.8473325251 H 2.6769626314 1.5268923616 -2.6939802525 H 2.8787280366 1.4178561624 -1.0970593195 O -1.2074079431 0.2009132088 -1.2668349564 H -2.0824611513 0.1165573156 -1.6899864039 H -26.1699710688 0.2030145766 9.5503434671 O 0.8647315956 -1.1564692246 -2.3206851899 H 1.6831991527 -1.5758024571 -2.6802961253 H 0.2393645692 -1.8681961015 -2.0650788839 O 0.1844782787 1.2101724814 -3.5681458958 H -0.0173584787 0.5597854279 -4.2764650941 H -0.3083719033 2.0344551098 -3.7589528927 O 0.7844226902 0.2682569512 0.1984692156 H 1.3964046310 -0.3302538641 0.6878861928 H -0.1447505438 0.0478412077 0.4898816471 N -25.2466195914 0.6375295192 9.6518488029 H -24.5877495781 -0.0117918026 9.2089934395 H -25.2373341765 1.6067786215 9.2318956869 H -25.0713114649 0.7271410010 10.6842385965 23 # ORCA AIMD Position Step 990, t=990.00 fs, E_Pot=-756.29776063 Hartree Al 0.4009664008 0.6856332697 -1.6668032730 O 0.0369489901 2.6262298813 -1.2034437909 H 0.6409770764 3.3613803080 -0.9155856851 H -0.8799292980 2.8152231342 -0.8900853351 O 2.2755161756 1.2162429587 -1.8498201131 H 2.6846429266 1.5191352036 -2.6957092276 H 2.8758675842 1.4229803961 -1.1016097016 O -1.2049244056 0.1996487956 -1.2687750039 H -2.0814288350 0.1259713239 -1.6892523967 H -26.2067141214 0.1812496270 9.5616438389 O 0.8669925259 -1.1554993634 -2.3226925851 H 1.6864370387 -1.5737050852 -2.6767275987 H 0.2482986346 -1.8689046775 -2.0570147928 O 0.1875122697 1.2100304650 -3.5703468419 H -0.0128057409 0.5531453910 -4.2739013226 H -0.3022897757 2.0367888370 -3.7689292588 O 0.7886228706 0.2676798508 0.1963770503 H 1.4019758887 -0.3255280773 0.6806170454 H -0.1389196461 0.0499746296 0.4940567762 N -25.2700262681 0.6395120226 9.6628936320 H -24.5922685146 -0.0157850236 9.2215624892 H -25.2595999140 1.6076419590 9.2407196960 H -25.0868148623 0.7210431860 10.7075825331 23 # ORCA AIMD Position Step 991, t=991.00 fs, E_Pot=-756.29742298 Hartree Al 0.4051303189 0.6860580896 -1.6676424366 O 0.0403371839 2.6274739930 -1.2048763746 H 0.6453900709 3.3565171406 -0.9190784755 H -0.8712325903 2.8253280487 -0.8808484637 O 2.2793464367 1.2152662935 -1.8524632600 H 2.6924199723 1.5111892492 -2.6953585950 H 2.8743560820 1.4281697551 -1.1067382611 O -1.2027027603 0.1983793341 -1.2706970462 H -2.0776971528 0.1356825228 -1.6871764884 H -26.2405869149 0.1633260957 9.5721314629 O 0.8694799790 -1.1543980732 -2.3247727047 H 1.6884768210 -1.5710616253 -2.6720124075 H 0.2557411999 -1.8698861923 -2.0491661573 O 0.1907231316 1.2098786883 -3.5724576858 H -0.0088529051 0.5469813869 -4.2713439085 H -0.2964566411 2.0394813648 -3.7801813462 O 0.7927656460 0.2670660323 0.1944548974 H 1.4080845832 -0.3206703396 0.6728064284 H -0.1318005311 0.0525067612 0.4979100899 N -25.2937118564 0.6415272804 9.6745559687 H -24.5944660058 -0.0165652371 9.2343118984 H -25.2813163343 1.6017898585 9.2501593343 H -25.1016777854 0.7141418302 10.7229167209 23 # ORCA AIMD Position Step 992, t=992.00 fs, E_Pot=-756.29728256 Hartree Al 0.4091695159 0.6864647260 -1.6685461676 O 0.0438160114 2.6287206992 -1.2063742392 H 0.6466731866 3.3494569572 -0.9232241163 H -0.8605539779 2.8351390320 -0.8713157478 O 2.2830811858 1.2142441455 -1.8552676683 H 2.7006738491 1.5034303690 -2.6941679490 H 2.8752234470 1.4337416598 -1.1110327897 O -1.2006035492 0.1971215107 -1.2725546376 H -2.0728446434 0.1455338105 -1.6845607469 H -26.2660913168 0.1520226158 9.5822712643 O 0.8721055357 -1.1531549716 -2.3268811930 H 1.6906065330 -1.5684632840 -2.6667373249 H 0.2618656420 -1.8707262205 -2.0416887361 O 0.1940789891 1.2097654093 -3.5745000688 H -0.0055202407 0.5415516776 -4.2686915375 H -0.2902706259 2.0413595157 -3.7923893185 O 0.7968082344 0.2665116980 0.1926174664 H 1.4160440678 -0.3170265109 0.6656370969 H -0.1239104222 0.0552439505 0.5015886114 N -25.3176850243 0.6429666663 9.6868115945 H -24.5984865619 -0.0110863655 9.2490382400 H -25.3028510825 1.5912486927 9.2597714240 H -25.1167818667 0.7070412224 10.7288697876 23 # ORCA AIMD Position Step 993, t=993.00 fs, E_Pot=-756.29772109 Hartree Al 0.4130508252 0.6868521356 -1.6695195045 O 0.0472818046 2.6298367553 -1.2079841846 H 0.6473731645 3.3427309977 -0.9271759562 H -0.8485945782 2.8442940693 -0.8615880693 O 2.2866755477 1.2131479999 -1.8581741023 H 2.7098667168 1.4962731645 -2.6936548836 H 2.8788007900 1.4397930079 -1.1138260809 O -1.1984489055 0.1958902703 -1.2742837177 H -2.0691173883 0.1553793495 -1.6824915348 H -26.2809989910 0.1483984555 9.5922299746 O 0.8747563220 -1.1517737851 -2.3289638608 H 1.6942008127 -1.5665575721 -2.6615053449 H 0.2671186943 -1.8707299769 -2.0348663836 O 0.1975510658 1.2097329693 -3.5764934932 H -0.0028045811 0.5369682388 -4.2658999307 H -0.2832252063 2.0414889655 -3.8051991442 O 0.8007655929 0.2660818959 0.1908001152 H 1.4265164132 -0.3153421415 0.6598065310 H -0.1160582953 0.0578905351 0.5054063117 N -25.3418444639 0.6433485112 9.6995456039 H -24.6071738639 0.0020945379 9.2665784816 H -25.3245302478 1.5793984745 9.2686122761 H -25.1325331577 0.7005511395 10.7270421751 23 # ORCA AIMD Position Step 994, t=994.00 fs, E_Pot=-756.29832123 Hartree Al 0.4167407859 0.6872182095 -1.6705651729 O 0.0506433757 2.6306796705 -1.2097617323 H 0.6502223524 3.3389619317 -0.9300701156 H -0.8364960436 2.8524900998 -0.8516310291 O 2.2901534031 1.2119816624 -1.8610815423 H 2.7202245780 1.4899629770 -2.6949161812 H 2.8845137153 1.4460850711 -1.1155150549 O -1.1961026384 0.1946960479 -1.2758395080 H -2.0681283274 0.1651514528 -1.6817470016 H -26.2867053646 0.1515144184 9.6018422961 O 0.8773558080 -1.1502737433 -2.3309811712 H 1.7000247856 -1.5657147775 -2.6566570274 H 0.2719363863 -1.8692546594 -2.0290031633 O 0.2011283345 1.2097940944 -3.5784480355 H -0.0006878989 0.5331608407 -4.2630193411 H -0.2751574928 2.0396017240 -3.8183208609 O 0.8047187166 0.2657819265 0.1889885892 H 1.4390496423 -0.3153782944 0.6552149199 H -0.1090296528 0.0601207476 0.5096996303 N -25.3659936138 0.6424586900 9.7125490677 H -24.6214276900 0.0223937138 9.2865418099 H -25.3466336941 1.5698121555 9.2757152235 H -25.1488150432 0.6955979326 10.7218009631 23 # ORCA AIMD Position Step 995, t=995.00 fs, E_Pot=-756.29818483 Hartree Al 0.4202118884 0.6875626039 -1.6716840761 O 0.0538776255 2.6311874141 -1.2117323409 H 0.6568407840 3.3394482672 -0.9315605927 H -0.8254021724 2.8594716356 -0.8413707640 O 2.2936076100 1.2107847250 -1.8638991100 H 2.7315014639 1.4844246491 -2.6981257256 H 2.8911463559 1.4521255759 -1.1172627700 O -1.1935334530 0.1935405081 -1.2772210408 H -2.0699500689 0.1748817981 -1.6823914136 H -26.2880957134 0.1584175477 9.6106043472 O 0.8799051350 -1.1486836307 -2.3329270203 H 1.7078176206 -1.5658238543 -2.6521118383 H 0.2765208464 -1.8660035128 -2.0242933321 O 0.2048219551 1.2099227850 -3.5803631549 H 0.0008685175 0.5298990593 -4.2601631234 H -0.2663005045 2.0362102331 -3.8315921505 O 0.8087823936 0.2655612732 0.1872178806 H 1.4522409017 -0.3160776711 0.6511027862 H -0.1032045895 0.0616822316 0.5146775976 N -25.3898610826 0.6404570329 9.7255519919 H -24.6400482024 0.0473056015 9.3073649572 H -25.3694293743 1.5648100552 9.2807327513 H -25.1651276564 0.6931003666 10.7192195122 23 # ORCA AIMD Position Step 996, t=996.00 fs, E_Pot=-756.29711593 Hartree Al 0.4234454886 0.6878878323 -1.6728762049 O 0.0570548787 2.6314324439 -1.2138655587 H 0.6669313853 3.3433519054 -0.9321204115 H -0.8160017873 2.8649904418 -0.8308234631 O 2.2971699487 1.2096180792 -1.8665915475 H 2.7429679526 1.4792713660 -2.7025131162 H 2.8973863150 1.4573716459 -1.1203379425 O -1.1908179949 0.1924189106 -1.2784727286 H -2.0730473254 0.1846518480 -1.6837595429 H -26.2926088890 0.1646191957 9.6177398717 O 0.8824845512 -1.1470288255 -2.3348298556 H 1.7164148649 -1.5663505239 -2.6474376796 H 0.2807385970 -1.8611527936 -2.0207486039 O 0.2086609438 1.2100620074 -3.5822334215 H 0.0019313988 0.5268646908 -4.2574460877 H -0.2571641980 2.0324073294 -3.8449779025 O 0.8130546642 0.2653456623 0.1855473549 H 1.4643989616 -0.3161501693 0.6465227281 H -0.0983520511 0.0624685412 0.5203143861 N -25.4131364756 0.6378814359 9.7383374553 H -24.6600054504 0.0729248454 9.3266141745 H -25.3932141415 1.5645617145 9.2843529530 H -25.1810138188 0.6938078223 10.7248733775 23 # ORCA AIMD Position Step 997, t=997.00 fs, E_Pot=-756.29634375 Hartree Al 0.4264308573 0.6881992398 -1.6741411948 O 0.0603038706 2.6315949383 -1.2160807032 H 0.6785920269 3.3481572990 -0.9328487722 H -0.8082696884 2.8687617280 -0.8202019514 O 2.3009641474 1.2085399003 -1.8691907426 H 2.7536447083 1.4739697808 -2.7068302839 H 2.9023500333 1.4614413679 -1.1254723125 O -1.1880843115 0.1913254679 -1.2796598870 H -2.0751348077 0.1945206294 -1.6848554726 H -26.3074416757 0.1656306204 9.6225090292 O 0.8852150345 -1.1453176155 -2.3367363778 H 1.7243231427 -1.5666174322 -2.6420932766 H 0.2841690054 -1.8552776492 -2.0182134531 O 0.2126778724 1.2101458145 -3.5840576844 H 0.0025993369 0.5237482893 -4.2549228877 H -0.2482916422 2.0294173913 -3.8584866613 O 0.8175753158 0.2650757155 0.1840290737 H 1.4742886746 -0.3146995723 0.6408410948 H -0.0936987821 0.0625279636 0.5263436097 N -25.4355612650 0.6354569613 9.7508809359 H -24.6774324378 0.0950077878 9.3416685882 H -25.4183075939 1.5673477883 9.2881480305 H -25.1966587573 0.6980932822 10.7411054629 23 # ORCA AIMD Position Step 998, t=998.00 fs, E_Pot=-756.29687595 Hartree Al 0.4291607185 0.6885040152 -1.6754778392 O 0.0637414758 2.6318764023 -1.2182782290 H 0.6894519772 3.3510213712 -0.9349336827 H -0.8015514949 2.8704651308 -0.8099260889 O 2.3050602102 1.2075844256 -1.8717729896 H 2.7626509169 1.4680653359 -2.7100190513 H 2.9058801844 1.4642459165 -1.1325000027 O -1.1854367618 0.1902575141 -1.2808345438 H -2.0743723720 0.2044842473 -1.6848876034 H -26.3352413114 0.1593314007 9.6247974709 O 0.8881999796 -1.1435372173 -2.3386863819 H 1.7304060648 -1.5661393537 -2.6356980529 H 0.2862950282 -1.8491035125 -2.0164673482 O 0.2168875841 1.2101276688 -3.5858476530 H 0.0030009311 0.5203406218 -4.2525477025 H -0.2399852767 2.0280591778 -3.8720228396 O 0.8223104752 0.2647347289 0.1826838209 H 1.4816096059 -0.3116083135 0.6340427609 H -0.0882502709 0.0620091904 0.5323602743 N -25.4570631433 0.6337473487 9.7633502634 H -24.6894859303 0.1104863405 9.3508121576 H -25.4449743280 1.5707000572 9.2939491658 H -25.2131512446 0.7057769586 10.7657632848 23 # ORCA AIMD Position Step 999, t=999.00 fs, E_Pot=-756.29782628 Hartree Al 0.4316265680 0.6888103421 -1.6768833518 O 0.0674221716 2.6324157782 -1.2203749262 H 0.6977720680 3.3500176079 -0.9391635351 H -0.7949204991 2.8698121335 -0.8005219741 O 2.3094504869 1.2067514274 -1.8744221552 H 2.7694997931 1.4613534703 -2.7117279973 H 2.9085505042 1.4660048575 -1.1403738203 O -1.1829025284 0.1892170950 -1.2820132381 H -2.0701910923 0.2144829767 -1.6836267373 H -26.3719811749 0.1471931375 9.6255133528 O 0.8914765597 -1.1416610714 -2.3406916259 H 1.7343576878 -1.5648522635 -2.6282032061 H 0.2867538929 -1.8431934598 -2.0153646429 O 0.2212733141 1.2099997489 -3.5876325189 H 0.0032866081 0.5165823928 -4.2501784780 H -0.2321478108 2.0283963485 -3.8852677588 O 0.8271685381 0.2643573584 0.1814912604 H 1.4870875573 -0.3075882917 0.6267638301 H -0.0812188125 0.0610735240 0.5379800823 N -25.4777872024 0.6328995190 9.7759404500 H -24.6961846179 0.1186904135 9.3542245844 H -25.4733330594 1.5725124844 9.3032127592 H -25.2320754982 0.7161226239 10.7935438732 23 # ORCA AIMD Position Step 1000, t=1000.00 fs, E_Pot=-756.29794108 Hartree Al 0.4338243552 0.6891254652 -1.6783554583 O 0.0713270394 2.6332392215 -1.2223361320 H 0.7031428593 3.3448576792 -0.9456554265 H -0.7876573144 2.8666670447 -0.7923876146 O 2.3140595177 1.2060086960 -1.8771952308 H 2.7742585351 1.4539271181 -2.7125120249 H 2.9113991313 1.4671529194 -1.1475484001 O -1.1804135145 0.1882057020 -1.2831709728 H -2.0635858681 0.2244760898 -1.6815225330 H -26.4095643608 0.1330064289 9.6262974592 O 0.8949974705 -1.1396590301 -2.3427302568 H 1.7368270997 -1.5631653942 -2.6198899083 H 0.2855384802 -1.8377037209 -2.0149411275 O 0.2257928129 1.2097927091 -3.5894560259 H 0.0036065837 0.5125466421 -4.2476133554 H -0.2243070751 2.0297594583 -3.8977104451 O 0.8320416432 0.2640163511 0.1803938882 H 1.4921776383 -0.3038911524 0.6200455004 H -0.0723267896 0.0598209187 0.5430053034 N -25.4979636307 0.6326713993 9.7887400660 H -24.7006500005 0.1213569507 9.3540589887 H -25.5033507248 1.5717123234 9.3166337380 H -25.2548279799 0.7280410414 10.8186203839 23 # ORCA AIMD Position Step 1001, t=1001.00 fs, E_Pot=-756.29742477 Hartree Al 0.4357554774 0.6894558620 -1.6798928611 O 0.0753794861 2.6342500855 -1.2241882066 H 0.7066174160 3.3369728951 -0.9538425940 H -0.7795475924 2.8611180099 -0.7856443266 O 2.3187840653 1.2053078688 -1.8800953279 H 2.7774910938 1.4461204057 -2.7136481009 H 2.9154287004 1.4681246301 -1.1526524315 O -1.1778309461 0.1872222543 -1.2842561435 H -2.0566454242 0.2344789158 -1.6794901405 H -26.4402371309 0.1206096983 9.6288463029 O 0.8986500353 -1.1375059743 -2.3447553617 H 1.7391469228 -1.5618229961 -2.6112473227 H 0.2830305090 -1.8323469183 -2.0154346073 O 0.2303995538 1.2095550292 -3.5913663550 H 0.0040889428 0.5083684500 -4.2446723030 H -0.2158487171 2.0311436826 -3.9087848747 O 0.8368624199 0.2637899918 0.1793203817 H 1.4984019604 -0.3017431577 0.6148806495 H -0.0619455941 0.0582410495 0.5475018216 N -25.5177722498 0.6326464956 9.8017216526 H -24.7074264337 0.1214013223 9.3534621588 H -25.5348826371 1.5685071572 9.3340151789 H -25.2821360904 0.7403572891 10.8367911441 23 # ORCA AIMD Position Step 1002, t=1002.00 fs, E_Pot=-756.29737608 Hartree Al 0.4374276740 0.6898087576 -1.6814962815 O 0.0794733133 2.6352575661 -1.2260097370 H 0.7103172369 3.3290307691 -0.9626725214 H -0.7709517643 2.8534951363 -0.7800777388 O 2.3235409134 1.2046080099 -1.8830628113 H 2.7800009066 1.4383619544 -2.7166139862 H 2.9211039210 1.4691319776 -1.1551426104 O -1.1750123980 0.1862619909 -1.2852164182 H -2.0515565688 0.2445581531 -1.6784726710 H -26.4591869131 0.1124928025 9.6344158311 O 0.9023045713 -1.1351892194 -2.3467149251 H 1.7427100529 -1.5615976456 -2.6027477046 H 0.2798414264 -1.8265948052 -2.0171945812 O 0.2350603118 1.2093251228 -3.5933998169 H 0.0048220129 0.5041818057 -4.2412589962 H -0.2062942829 2.0317119533 -3.9180507001 O 0.8416446431 0.2637230416 0.1782189877 H 1.5065879481 -0.3017279630 0.6117329041 H -0.0509955798 0.0562151489 0.5517778256 N -25.5373073006 0.6324287557 9.8147811214 H -24.7204155576 0.1215698213 9.3553844652 H -25.5677086441 1.5642183089 9.3543676208 H -25.3138969944 0.7520143097 10.8464698518 23 # ORCA AIMD Position Step 1003, t=1003.00 fs, E_Pot=-756.29828555 Hartree Al 0.4388558942 0.6901922052 -1.6831661045 O 0.0835160513 2.6360459788 -1.2279015504 H 0.7164934837 3.3238890256 -0.9710082996 H -0.7626460259 2.8443298967 -0.7751841474 O 2.3282999835 1.2038956069 -1.8859981651 H 2.7824519125 1.4309826769 -2.7223752783 H 2.9281137394 1.4700557901 -1.1556018838 O -1.1718923868 0.1853193086 -1.2860283698 H -2.0494428491 0.2547681015 -1.6789329135 H -26.4652933044 0.1093166625 9.6435891547 O 0.9058717018 -1.1327152364 -2.3485739168 H 1.7482478709 -1.5629304683 -2.5946209654 H 0.2765584734 -1.8199800430 -2.0205389499 O 0.2397636011 1.2091107306 -3.5955663536 H 0.0058347459 0.5000638640 -4.2374038664 H -0.1955088469 2.0311846556 -3.9253432439 O 0.8464822334 0.2638018815 0.1770826105 H 1.5164236225 -0.3034528296 0.6102874938 H -0.0405881732 0.0535844052 0.5562400899 N -25.5565861634 0.6317600172 9.8277561906 H -24.7415780654 0.1236460361 9.3618026533 H -25.6015469882 1.5607960079 9.3761723778 H -25.3491908384 0.7622036678 10.8489358536 23 # ORCA AIMD Position Step 1004, t=1004.00 fs, E_Pot=-756.29932914 Hartree Al 0.4400613546 0.6906154755 -1.6849003194 O 0.0874844959 2.6364680218 -1.2299424101 H 0.7262297389 3.3232037468 -0.9781310862 H -0.7554479605 2.8342692283 -0.7703622823 O 2.3330886043 1.2031877804 -1.8888121332 H 2.7850648527 1.4240881887 -2.7308411891 H 2.9355748121 1.4705269193 -1.1554665686 O -1.1685262426 0.1843945678 -1.2867145765 H -2.0496955589 0.2650410732 -1.6805666148 H -26.4612173753 0.1097807546 9.6561654338 O 0.9093418692 -1.1301094494 -2.3503273988 H 1.7554041908 -1.5657044611 -2.5867727447 H 0.2735178937 -1.8123579353 -2.0256199770 O 0.2445215084 1.2088814156 -3.5978443130 H 0.0070991375 0.4960213213 -4.2332838537 H -0.1837770557 2.0299783578 -3.9308268489 O 0.8515044440 0.2639607918 0.1759514346 H 1.5266632562 -0.3057538262 0.6096234296 H -0.0315668914 0.0502560003 0.5611705747 N -25.5755590735 0.6306034900 9.8404389365 H -24.7704152088 0.1281400363 9.3733648774 H -25.6360450709 1.5600164079 9.3978195687 H -25.3864203543 0.7704535885 10.8480797893 23 # ORCA AIMD Position Step 1005, t=1005.00 fs, E_Pot=-756.29920014 Hartree Al 0.4410730755 0.6910896355 -1.6866954398 O 0.0914528946 2.6365095615 -1.2321575605 H 0.7386247511 3.3265510178 -0.9840526768 H -0.7497758131 2.8239350296 -0.7651320299 O 2.3379685318 1.2025188027 -1.8914726682 H 2.7875662250 1.4175346309 -2.7408271880 H 2.9425268256 1.4701430877 -1.1563695243 O -1.1650630916 0.1834936531 -1.2873332343 H -2.0503554111 0.2751846271 -1.6824761485 H -26.4531454685 0.1106478506 9.6711256072 O 0.9127862673 -1.1274045760 -2.3520008007 H 1.7628965173 -1.5693060931 -2.5788464820 H 0.2706851716 -1.8039917851 -2.0323789179 O 0.2493666240 1.2085775417 -3.6001883803 H 0.0085332116 0.4920150878 -4.2291747767 H -0.1716782640 2.0290298860 -3.9349497003 O 0.8568115662 0.2641125071 0.1748934290 H 1.5358277970 -0.3072815600 0.6086641885 H -0.0241037933 0.0462984893 0.5665509840 N -25.5941287431 0.6292035151 9.8526386508 H -24.8039256124 0.1342447341 9.3892862307 H -25.6707975861 1.5626465286 9.4180930526 H -25.4236642796 0.7766491598 10.8493871294 23 # ORCA AIMD Position Step 1006, t=1006.00 fs, E_Pot=-756.29797439 Hartree Al 0.4419261250 0.6916274494 -1.6885482775 O 0.0955581033 2.6362725268 -1.2345178833 H 0.7511577160 3.3317946160 -0.9893628725 H -0.7453582922 2.8138144791 -0.7593435329 O 2.3429963575 1.2019172352 -1.8940186105 H 2.7894260295 1.4110556627 -2.7505822581 H 2.9484352514 1.4686847523 -1.1594568358 O -1.1616683858 0.1826253952 -1.2879489937 H -2.0492208686 0.2849388594 -1.6836588423 H -26.4494499946 0.1073914751 9.6868645278 O 0.9163175437 -1.1246237919 -2.3536350522 H 1.7691588592 -1.5729331389 -2.5704340800 H 0.2677119513 -1.7954507404 -2.0405943973 O 0.2543422305 1.2081327096 -3.6025466619 H 0.0100294529 0.4880235347 -4.2253912415 H -0.1598475807 2.0293652837 -3.9382699202 O 0.8624308302 0.2641843949 0.1739760297 H 1.5429520456 -0.3071096035 0.6066486548 H -0.0176295569 0.0419691452 0.5720129393 N -25.6122090524 0.6280656484 9.8642987829 H -24.8370326792 0.1400252005 9.4075144231 H -25.7053487601 1.5680486645 9.4364418923 H -25.4591845625 0.7808635478 10.8579074671 23 # ORCA AIMD Position Step 1007, t=1007.00 fs, E_Pot=-756.29742844 Hartree Al 0.4426590068 0.6922424921 -1.6904560254 O 0.0999233047 2.6358975247 -1.2369646323 H 0.7609440834 3.3363503995 -0.9947844797 H -0.7412729918 2.8042175669 -0.7532265225 O 2.3481841785 1.2013880400 -1.8965373550 H 2.7902064193 1.4044300404 -2.7585357906 H 2.9534625725 1.4662335225 -1.1649901268 O -1.1584502209 0.1817955426 -1.2886033646 H -2.0449624167 0.2940926271 -1.6834901764 H -26.4572491819 0.0961209584 9.7018986407 O 0.9200317769 -1.1217721000 -2.3552662722 H 1.7730709444 -1.5759630787 -2.5612720975 H 0.2641292406 -1.7873689198 -2.0500020410 O 0.2594843321 1.2075022510 -3.6048781215 H 0.0114778649 0.4841055627 -4.2222224505 H -0.1487078340 2.0315838666 -3.9412358711 O 0.8683067248 0.2641444384 0.1732407120 H 1.5480241903 -0.3050861131 0.6034036815 H -0.0111228817 0.0376514070 0.5769664703 N -25.6298451658 0.6277736958 9.8755788100 H -24.8638744800 0.1431010401 9.4254044500 H -25.7391935193 1.5744474155 9.4529127670 H -25.4918686474 0.7830260128 10.8757982933 23 # ORCA AIMD Position Step 1008, t=1008.00 fs, E_Pot=-756.29842577 Hartree Al 0.4433097452 0.6929462401 -1.6924144594 O 0.1045952515 2.6354847188 -1.2394390765 H 0.7659788154 3.3384207313 -1.0007627046 H -0.7363152037 2.7953245924 -0.7472628338 O 2.3534742654 1.2009061472 -1.8991229791 H 2.7898473936 1.3976199471 -2.7639190761 H 2.9584565425 1.4631720237 -1.1723031760 O -1.1554230251 0.1810029671 -1.2892979888 H -2.0377363928 0.3025697667 -1.6819834427 H -26.4781024590 0.0762236467 9.7157507892 O 0.9239560561 -1.1188418103 -2.3569077508 H 1.7744341964 -1.5782066389 -2.5513608456 H 0.2596153447 -1.7801709972 -2.0604146676 O 0.2648015062 1.2066840578 -3.6071616612 H 0.0127901686 0.4804515127 -4.2198855878 H -0.1383132905 2.0354963777 -3.9440189887 O 0.8743201558 0.2640113141 0.1726880904 H 1.5520207824 -0.3018671525 0.5993748976 H -0.0036140907 0.0337338700 0.5808321787 N -25.6473090244 0.6286646934 9.8867786864 H -24.8801472216 0.1419428945 9.4410012669 H -25.7717796871 1.5797099995 9.4678263377 H -25.5212971798 0.7827250105 10.9011828785 23 # ORCA AIMD Position Step 1009, t=1009.00 fs, E_Pot=-756.29953924 Hartree Al 0.4439146839 0.6937461374 -1.6944163751 O 0.1095264945 2.6350484431 -1.2419065555 H 0.7658383624 3.3376724148 -1.0072748010 H -0.7294921537 2.7872536689 -0.7419517704 O 2.3587462069 1.2004231731 -1.9018348000 H 2.7887711419 1.3908121114 -2.7670354470 H 2.9646479228 1.4600549609 -1.1801388783 O -1.1525113490 0.1802379725 -1.2899959666 H -2.0291468859 0.3104683950 -1.6797693135 H -26.5070238908 0.0511832865 9.7291058642 O 0.9280269807 -1.1158226503 -2.3585443682 H 1.7740658815 -1.5799751291 -2.5409606078 H 0.2541920541 -1.7738893048 -2.0717904985 O 0.2702703985 1.2057187483 -3.6093957080 H 0.0139127029 0.4773692270 -4.2185116246 H -0.1283801183 2.0401556383 -3.9465054009 O 0.8803324860 0.2638446441 0.1722777941 H 1.5565470945 -0.2986303451 0.5954129943 H 0.0053726413 0.0304819144 0.5832725511 N -25.6649918749 0.6306044226 9.8981652588 H -24.8854592197 0.1371782303 9.4543006124 H -25.8025747333 1.5821552946 9.4814748768 H -25.5475067787 0.7793976878 10.9292458519 23 # ORCA AIMD Position Step 1010, t=1010.00 fs, E_Pot=-756.29944053 Hartree Al 0.4445095694 0.6946455931 -1.6964546880 O 0.1145998050 2.6345059563 -1.2443746764 H 0.7618202752 3.3353722029 -1.0138390628 H -0.7204333741 2.7800995251 -0.7375638147 O 2.3638632559 1.1998844277 -1.9046696010 H 2.7877904690 1.3843569624 -2.7691408276 H 2.9731363773 1.4573801940 -1.1872859251 O -1.1495890720 0.1794837733 -1.2906411692 H -2.0215532331 0.3180266201 -1.6777973651 H -26.5360453642 0.0265043413 9.7430785260 O 0.9321149744 -1.1127068366 -2.3601428873 H 1.7734737983 -1.5819368213 -2.5304665437 H 0.2482483714 -1.7681532052 -2.0842346776 O 0.2758548759 1.2046673450 -3.6115920713 H 0.0148319292 0.4752117781 -4.2181554049 H -0.1184651606 2.0442734478 -3.9484406685 O 0.8862522675 0.2637156673 0.1719458618 H 1.5631454647 -0.2965148452 0.5923483273 H 0.0155964215 0.0279414858 0.5843415819 N -25.6831725446 0.6330635871 9.9098854921 H -24.8835905064 0.1316585704 9.4673011765 H -25.8312138932 1.5811082079 9.4939536297 H -25.5707381998 0.7727202804 10.9546010774 23 # ORCA AIMD Position Step 1011, t=1011.00 fs, E_Pot=-756.29868829 Hartree Al 0.4451306323 0.6956455027 -1.6985247286 O 0.1196750464 2.6337041087 -1.2468936870 H 0.7564634392 3.3339330841 -1.0196994203 H -0.7095561351 2.7739443711 -0.7340037189 O 2.3687302026 1.1992505972 -1.9075595215 H 2.7878238575 1.3786313871 -2.7718894993 H 2.9843665522 1.4553615160 -1.1932318070 O -1.1465507314 0.1787240800 -1.2911899491 H -2.0168969240 0.3254834435 -1.6768305266 H -26.5583383038 0.0070526246 9.7584565935 O 0.9360821921 -1.1094946198 -2.3616709851 H 1.7741801226 -1.5847788537 -2.5202265316 H 0.2423659433 -1.7623822911 -2.0979187528 O 0.2815287195 1.2035805565 -3.6137645967 H 0.0155672662 0.4742839737 -4.2188304352 H -0.1082030568 2.0467877401 -3.9496275100 O 0.8920862070 0.2636703544 0.1716339368 H 1.5725433113 -0.2960222789 0.5905395487 H 0.0261777424 0.0259235892 0.5844752134 N -25.7019139244 0.6353810084 9.9219942218 H -24.8802773264 0.1290775506 9.4827098764 H -25.8575912466 1.5770206391 9.5051269624 H -25.5912758289 0.7628667823 10.9732565462 23 # ORCA AIMD Position Step 1012, t=1012.00 fs, E_Pot=-756.29863527 Hartree Al 0.4458159642 0.6967453037 -1.7006227670 O 0.1246441845 2.6324851369 -1.2495326035 H 0.7525030827 3.3358733548 -1.0241609452 H -0.6979429922 2.7688542498 -0.7308425964 O 2.3733295441 1.1985134178 -1.9104032566 H 2.7895201001 1.3738844214 -2.7765408819 H 2.9978837835 1.4538412188 -1.1984336441 O -1.1433814428 0.1779534413 -1.2916372469 H -2.0156751486 0.3328934897 -1.6770049856 H -26.5701114687 -0.0043167596 9.7754032432 O 0.9398417485 -1.1062043958 -2.3631128585 H 1.7769859321 -1.5888076627 -2.5104052987 H 0.2370791381 -1.7560588178 -2.1129596055 O 0.2872843902 1.2024774251 -3.6159170788 H 0.0161589854 0.4747650870 -4.2205474666 H -0.0974884004 2.0472839491 -3.9500652563 O 0.8979383529 0.2637071068 0.1713126514 H 1.5842688702 -0.2967383446 0.5896689519 H 0.0359397404 0.0240828756 0.5843268675 N -25.7211027723 0.6369861250 9.9344896964 H -24.8806956223 0.1324497643 9.5025808184 H -25.8818309217 1.5712235199 9.5146975034 H -25.6093505179 0.7505604750 10.9835823931 23 # ORCA AIMD Position Step 1013, t=1013.00 fs, E_Pot=-756.29961945 Hartree Al 0.4466033891 0.6979415995 -1.7027416837 O 0.1294821381 2.6307777614 -1.2523384329 H 0.7515630911 3.3424375079 -1.0269965505 H -0.6869680516 2.7648498689 -0.7275041633 O 2.3777221275 1.1976985019 -1.9131211689 H 2.7929438925 1.3701188529 -2.7832752344 H 3.0125130493 1.4523867295 -1.2040482850 O -1.1401781412 0.1771839699 -1.2920232094 H -2.0166649680 0.3400288704 -1.6777158581 H -26.5710453543 -0.0072274432 9.7934144327 O 0.9433922888 -1.1028786835 -2.3644754709 H 1.7815639445 -1.5937061738 -2.5009510756 H 0.2326518087 -1.7489634864 -2.1293169262 O 0.2931287346 1.2013396406 -3.6180361683 H 0.0166544511 0.4766612040 -4.2233362596 H -0.0865421047 2.0461554570 -3.9499928610 O 0.9039519754 0.2637817408 0.1709877993 H 1.5968909832 -0.2975607155 0.5889197943 H 0.0439338410 0.0220697397 0.5844876578 N -25.7405045094 0.6375404436 9.9473074691 H -24.8879652141 0.1432500714 9.5276037433 H -25.9041722926 1.5653576486 9.5224102855 H -25.6250848571 0.7370117818 10.9866094467 23 # ORCA AIMD Position Step 1014, t=1014.00 fs, E_Pot=-756.30048684 Hartree Al 0.4475304205 0.6992292668 -1.7048702543 O 0.1342592350 2.6286558601 -1.2553010316 H 0.7533519071 3.3527059784 -1.0286851217 H -0.6777194672 2.7618563581 -0.7235735416 O 2.3820164990 1.1968526977 -1.9156992122 H 2.7975313525 1.3670805039 -2.7910936903 H 3.0268677100 1.4505038240 -1.2113165797 O -1.1371047035 0.1764382213 -1.2924114416 H -2.0176666890 0.3464829870 -1.6779528034 H -26.5642657654 -0.0039707000 9.8113589313 O 0.9468114475 -1.0995746433 -2.3657832601 H 1.7866377194 -1.5986217871 -2.4916530128 H 0.2289792158 -1.7412541586 -2.1468023617 O 0.2990758247 1.2001214443 -3.6200953191 H 0.0170944405 0.4798030778 -4.2272414024 H -0.0758237378 2.0444510715 -3.9498166283 O 0.9102332505 0.2638333339 0.1706890557 H 1.6087186992 -0.2972647113 0.5873964459 H 0.0499025378 0.0196788500 0.5852430329 N -25.7598060614 0.6370285837 9.9603136016 H -24.9025915256 0.1611815893 9.5569699287 H -25.9248581918 1.5606783558 9.5283260863 H -25.6384975231 0.7237708310 10.9858579896 23 # ORCA AIMD Position Step 1015, t=1015.00 fs, E_Pot=-756.29993395 Hartree Al 0.4486302238 0.7006016239 -1.7069951300 O 0.1390920625 2.6263135594 -1.2583486954 H 0.7560827525 3.3639951478 -1.0302341670 H -0.6705109309 2.7596634630 -0.7191038509 O 2.3863247321 1.1960215183 -1.9181998927 H 2.8023470042 1.3643709397 -2.7983513915 H 3.0399208208 1.4478610210 -1.2209219272 O -1.1343067962 0.1757395969 -1.2928590487 H -2.0166933349 0.3518549953 -1.6768151216 H -26.5560089217 0.0005773606 9.8276008521 O 0.9502127109 -1.0963406018 -2.3670677606 H 1.7906767661 -1.6025487449 -2.4823004395 H 0.2256639782 -1.7333792334 -2.1651161624 O 0.3051412729 1.1987740761 -3.6220698154 H 0.0175325399 0.4838991918 -4.2322993363 H -0.0658191574 2.0434065078 -3.9499361010 O 0.9167994795 0.2638160261 0.1704489523 H 1.6185922393 -0.2950989037 0.5845678987 H 0.0544783978 0.0169376727 0.5864372899 N -25.7786801369 0.6357970401 9.9733601561 H -24.9222816131 0.1842158032 9.5884684432 H -25.9440950863 1.5576159253 9.5330025744 H -25.6496021935 0.7125003102 10.9864800998 23 # ORCA AIMD Position Step 1016, t=1016.00 fs, E_Pot=-756.29843174 Hartree Al 0.4499313048 0.7020512145 -1.7091037552 O 0.1440697737 2.6239775910 -1.2613747890 H 0.7576675854 3.3732123005 -1.0327468948 H -0.6647906760 2.7579230529 -0.7146766187 O 2.3907211675 1.1952308717 -1.9207333477 H 2.8064804029 1.3616028697 -2.8035947924 H 3.0513592840 1.4444015919 -1.2326784101 O -1.1318456011 0.1751006589 -1.2933929233 H -2.0129153514 0.3559507262 -1.6739115102 H -26.5539375154 0.0001128407 9.8403552430 O 0.9536907427 -1.0931972195 -2.3683559241 H 1.7926373238 -1.6047707708 -2.4727721563 H 0.2222123567 -1.7258563233 -2.1839744132 O 0.3113349565 1.1972736914 -3.6239539033 H 0.0180421899 0.4886245377 -4.2385041812 H -0.0567925167 2.0438874431 -3.9505488275 O 0.9235763421 0.2637214066 0.1702809200 H 1.6263439577 -0.2910918771 0.5804884205 H 0.0589165179 0.0140560868 0.5875938976 N -25.7968884203 0.6344622615 9.9863871286 H -24.9423190207 0.2090350894 9.6188841173 H -25.9620883643 1.5557547902 9.5374508101 H -25.6586130944 0.7046691002 10.9934300118 23 # ORCA AIMD Position Step 1017, t=1017.00 fs, E_Pot=-756.29788786 Hartree Al 0.4514588518 0.7035705265 -1.7111850482 O 0.1492054753 2.6218208308 -1.2642728898 H 0.7568011446 3.3781509682 -1.0370287683 H -0.6594794404 2.7562113947 -0.7112164007 O 2.3952167381 1.1944793255 -1.9234114495 H 2.8093751379 1.3585325815 -2.8062459270 H 3.0616219880 1.4403429604 -1.2455512253 O -1.1296752487 0.1745165344 -1.2939992184 H -2.0070662123 0.3588803864 -1.6695210399 H -26.5634487235 -0.0101488996 9.8484038424 O 0.9572737522 -1.0901353262 -2.3696614547 H 1.7924230804 -1.6051483747 -2.4630846568 H 0.2183035685 -1.7190328385 -2.2031829211 O 0.3176481964 1.1956409806 -3.6257702425 H 0.0187370565 0.4937140573 -4.2457598446 H -0.0486373399 2.0459839866 -3.9515217068 O 0.9304273226 0.2635862096 0.1701638555 H 1.6328274774 -0.2860380134 0.5757817304 H 0.0645526963 0.0112905373 0.5881836574 N -25.8144118989 0.6336202216 9.9994923711 H -24.9569673655 0.2319636804 9.6448020650 H -25.9791118786 1.5542801257 9.5428503966 H -25.6662040904 0.7012647372 11.0091757442 23 # ORCA AIMD Position Step 1018, t=1018.00 fs, E_Pot=-756.29871930 Hartree Al 0.4532273224 0.7051454950 -1.7132265125 O 0.1544288801 2.6199147826 -1.2669681315 H 0.7535260848 3.3782390035 -1.0433697161 H -0.6535761764 2.7541234277 -0.7096089775 O 2.3997555721 1.1937430958 -1.9263023870 H 2.8109830013 1.3551254134 -2.8068948173 H 3.0716397263 1.4360773913 -1.2579715740 O -1.1276634477 0.1739715709 -1.2946341451 H -2.0010989387 0.3610050057 -1.6644324712 H -26.5840062428 -0.0302409676 9.8518433697 O 0.9609020548 -1.0871279459 -2.3709824173 H 1.7909422138 -1.6041760548 -2.4533799955 H 0.2139817311 -1.7129346877 -2.2226318385 O 0.3240431244 1.1939414719 -3.6275663743 H 0.0197800936 0.4990100233 -4.2538414524 H -0.0409128842 2.0490003825 -3.9524178054 O 0.9371995888 0.2634840040 0.1700414183 H 1.6395541778 -0.2812056748 0.5714232146 H 0.0722288216 0.0087886421 0.5878939798 N -25.8314677551 0.6334894955 10.0128722100 H -24.9621952880 0.2503564999 9.6638627694 H -25.9955409730 1.5524880934 9.5502166265 H -25.6736094768 0.7026290660 11.0324112096 23 # ORCA AIMD Position Step 1019, t=1019.00 fs, E_Pot=-756.29927742 Hartree Al 0.4552435912 0.7067575103 -1.7152142068 O 0.1596106773 2.6182117319 -1.2694394583 H 0.7492836293 3.3747148706 -1.0515093523 H -0.6466392352 2.7513755180 -0.7103598053 O 2.4042476225 1.1929903265 -1.9294008124 H 2.8117241559 1.3515361011 -2.8071351824 H 3.0823065353 1.4319744794 -1.2684438159 O -1.1256509614 0.1734464094 -1.2952444939 H -1.9973520791 0.3627854630 -1.6595912529 H -26.6094555200 -0.0553190022 9.8521388304 O 0.9644470038 -1.0841436272 -2.3723071526 H 1.7897563380 -1.6027905047 -2.4438603208 H 0.2096757883 -1.7072811811 -2.2422560028 O 0.3304609576 1.1922620417 -3.6294020362 H 0.0213751712 0.5044518887 -4.2624049318 H -0.0330317883 2.0518431750 -3.9526667825 O 0.9437867758 0.2634949029 0.1698391742 H 1.6479469779 -0.2777600247 0.5683068606 H 0.0819681213 0.0064907955 0.5868048042 N -25.8482911597 0.6337913715 10.0266885341 H -24.9584791723 0.2637617749 9.6759148200 H -26.0118622323 1.5501580130 9.5601347947 H -25.6823932713 0.7084655918 11.0588341053 23 # ORCA AIMD Position Step 1020, t=1020.00 fs, E_Pot=-756.29858662 Hartree Al 0.4575105651 0.7083868313 -1.7171366615 O 0.1646142658 2.6165651305 -1.2717281100 H 0.7464633071 3.3701829498 -1.0607897386 H -0.6390092438 2.7478710908 -0.7133927312 O 2.4086267613 1.1921980746 -1.9326337238 H 2.8122506644 1.3480057085 -2.8089370060 H 3.0939439325 1.4281810296 -1.2761833646 O -1.1235277021 0.1729323196 -1.2958004176 H -1.9972959977 0.3645321346 -1.6555784510 H -26.6321028942 -0.0788563947 9.8513795717 O 0.9677734716 -1.0811576214 -2.3736266718 H 1.7903662133 -1.6019434259 -2.4346808128 H 0.2060140813 -1.7016447542 -2.2620080714 O 0.3368506023 1.1906765931 -3.6313346019 H 0.0237367034 0.5100228516 -4.2710661363 H -0.0244920039 2.0535863726 -3.9517926545 O 0.9501917763 0.2636697545 0.1694924537 H 1.6585733318 -0.2761720388 0.5668034809 H 0.0929681485 0.0041077755 0.5853972818 N -25.8649114306 0.6339817884 10.0410023600 H -24.9508191285 0.2737353438 9.6829573435 H -26.0286388739 1.5475328545 9.5727252669 H -25.6940224535 0.7180100222 11.0833258453 23 # ORCA AIMD Position Step 1021, t=1021.00 fs, E_Pot=-756.29753472 Hartree Al 0.4600304104 0.7100138071 -1.7189861295 O 0.1693523659 2.6147963125 -1.2739204125 H 0.7474918158 3.3675274047 -1.0704679479 H -0.6317246024 2.7437219809 -0.7180607995 O 2.4128942669 1.1913652656 -1.9359020630 H 2.8130839496 1.3447157448 -2.8137522277 H 3.1060484119 1.4245410443 -1.2814122696 O -1.1212866678 0.1724426300 -1.2963170043 H -2.0006622233 0.3662123495 -1.6522675514 H -26.6461840563 -0.0956459352 9.8515002065 O 0.9708076968 -1.0781648058 -2.3749436336 H 1.7934603978 -1.6021275845 -2.4258826181 H 0.2035472800 -1.6956831264 -2.2818245978 O 0.3431887454 1.1892219793 -3.6334053503 H 0.0270521964 0.5156833851 -4.2794919153 H -0.0150510327 2.0539018203 -3.9495793173 O 0.9565343293 0.2640100270 0.1689677806 H 1.6708070883 -0.2759789863 0.5665827026 H 0.1039466600 0.0012071883 0.5843782418 N -25.8811581040 0.6335609874 10.0557825551 H -24.9458732461 0.2825268209 9.6879274429 H -26.0464378080 1.5451079163 9.5877445362 H -25.7095182216 0.7302503328 11.1019570769 23 # ORCA AIMD Position Step 1022, t=1022.00 fs, E_Pot=-756.29742321 Hartree Al 0.4628031781 0.7116207339 -1.7207551388 O 0.1738294929 2.6127909996 -1.2761042912 H 0.7536286913 3.3683894774 -1.0800958382 H -0.6260709206 2.7392223565 -0.7234324455 O 2.4171210471 1.1905142248 -1.9391369000 H 2.8143146358 1.3416776999 -2.8217866312 H 3.1174851313 1.4206911518 -1.2851444698 O -1.1190187434 0.1720113423 -1.2968476866 H -2.0055834780 0.3674643921 -1.6489186195 H -26.6490898212 -0.1030440907 9.8538770367 O 0.9735710215 -1.0751877178 -2.3762723256 H 1.7985426030 -1.6031222340 -2.4174128219 H 0.2025339388 -1.6893238687 -2.3015808549 O 0.3494810919 1.1878931253 -3.6356291768 H 0.0314356618 0.5212895290 -4.2874817880 H -0.0048069632 2.0532289824 -3.9461289461 O 0.9629885370 0.2644740663 0.1682686596 H 1.6831557184 -0.2760645445 0.5668173587 H 0.1136949955 -0.0026128671 0.5843879736 N -25.8967791286 0.6322546879 10.0709165699 H -24.9490793018 0.2919361123 9.6935112949 H -26.0657337040 1.5433363003 9.6047438334 H -25.7292897000 0.7440952756 11.1130433741 23 # ORCA AIMD Position Step 1023, t=1023.00 fs, E_Pot=-756.29834192 Hartree Al 0.4658296484 0.7131901726 -1.7224352430 O 0.1781443874 2.6105687324 -1.2783291030 H 0.7642187872 3.3722076298 -1.0897049780 H -0.6230275826 2.7347904653 -0.7286576598 O 2.4214099654 1.1896819037 -1.9423359078 H 2.8155421907 1.3387152628 -2.8318503510 H 3.1270043826 1.4162494857 -1.2886491003 O -1.1168545864 0.1716763369 -1.2974524213 H -2.0096935045 0.3678323044 -1.6446468897 H -26.6414610510 -0.1012638650 9.8591388860 O 0.9761654805 -1.0722704147 -2.3776302659 H 1.8041455128 -1.6041094079 -2.4091811183 H 0.2028548729 -1.6828313002 -2.3211045980 O 0.3557476376 1.1866542204 -3.6379909178 H 0.0369053311 0.5265985216 -4.2949849812 H 0.0058563731 2.0526089517 -3.9418059727 O 0.9696843650 0.2649987455 0.1674286738 H 1.6939864638 -0.2752169161 0.5665907188 H 0.1216869642 -0.0075157421 0.5856942635 N -25.9115162158 0.6300846493 10.0862054754 H -24.9632020542 0.3028593262 9.7015323710 H -26.0868130558 1.5422814215 9.6232510630 H -25.7531025170 0.7584951297 11.1174208759 23 # ORCA AIMD Position Step 1024, t=1024.00 fs, E_Pot=-756.29904946 Hartree Al 0.4690993897 0.7147024192 -1.7240137014 O 0.1824384811 2.6082685722 -1.2805907169 H 0.7769783060 3.3765554196 -1.0996527155 H -0.6227213188 2.7308543404 -0.7333600833 O 2.4258431188 1.1889013806 -1.9455636135 H 2.8161256745 1.3355626165 -2.8419318327 H 3.1338276570 1.4110108231 -1.2928605933 O -1.1148849921 0.1714707448 -1.2981754122 H -2.0111819536 0.3669819791 -1.6388363761 H -26.6271892320 -0.0935703658 9.8669927116 O 0.9787242200 -1.0694553463 -2.3790328790 H 1.8085857829 -1.6041303747 -2.4011402174 H 0.2040674774 -1.6767217224 -2.3401776692 O 0.3620125463 1.1854643958 -3.6404548718 H 0.0433750908 0.5312969462 -4.3021017483 H 0.0164341220 2.0532469152 -3.9370952231 O 0.9766413162 0.2655276962 0.1664960461 H 1.7023211220 -0.2727027047 0.5653235319 H 0.1283500052 -0.0133043927 0.5880081182 N -25.9251475720 0.6273811279 10.1013972134 H -24.9877060952 0.3151941012 9.7126659130 H -26.1097592055 1.5416068361 9.6428027865 H -25.7801285808 0.7725694724 11.1183833458 23 # ORCA AIMD Position Step 1025, t=1025.00 fs, E_Pot=-756.29839883 Hartree Al 0.4725979020 0.7161390995 -1.7254785299 O 0.1868228413 2.6060622612 -1.2828473474 H 0.7891397075 3.3785425548 -1.1102930264 H -0.6242645795 2.7277605635 -0.7377938181 O 2.4304430421 1.1881852765 -1.9489205208 H 2.8155631484 1.3320028403 -2.8501526215 H 3.1380191881 1.4050377182 -1.2980179887 O -1.1131064135 0.1714097331 -1.2990261351 H -2.0096582394 0.3648834567 -1.6314371614 H -26.6128483709 -0.0859409926 9.8761939767 O 0.9813527606 -1.0667605539 -2.3804905169 H 1.8107441829 -1.6025642063 -2.3932975215 H 0.2056337795 -1.6715448111 -2.3586152755 O 0.3682981772 1.1843052530 -3.6429840139 H 0.0506985021 0.5351211377 -4.3090195910 H 0.0265472739 2.0559190575 -3.9324037856 O 0.9837670445 0.2660330553 0.1655111486 H 1.7082729169 -0.2685503383 0.5629890108 H 0.1348512840 -0.0194792058 0.5906029618 N -25.9375418615 0.6247323263 10.1162873727 H -25.0187179517 0.3279705417 9.7263590639 H -26.1345093453 1.5407139552 9.6629449213 H -25.8091862357 0.7856942171 11.1208111270 23 # ORCA AIMD Position Step 1026, t=1026.00 fs, E_Pot=-756.29701420 Hartree Al 0.4763104597 0.7174843043 -1.7268205647 O 0.1913337283 2.6040662182 -1.2850506262 H 0.7986137967 3.3761960995 -1.1217219583 H -0.6261028389 2.7257453389 -0.7426633674 O 2.4351593571 1.1875190351 -1.9525014071 H 2.8137805609 1.3279722089 -2.8555490824 H 3.1404973456 1.3986375992 -1.3036297204 O -1.1114082685 0.1714896316 -1.2999802572 H -2.0062931496 0.3618302545 -1.6229662876 H -26.6057440792 -0.0852948530 9.8850137799 O 0.9840861942 -1.0641715479 -2.3820102195 H 1.8105438810 -1.5994226744 -2.3856921710 H 0.2071821385 -1.6676513426 -2.3763018417 O 0.3746208371 1.1831993616 -3.6455569702 H 0.0587244606 0.5379615352 -4.3159285302 H 0.0361106057 2.0605624902 -3.9279314599 O 0.9909058629 0.2665257202 0.1644866659 H 1.7130226938 -0.2635062142 0.5600928731 H 0.1425092262 -0.0254364329 0.5926304537 N -25.9487529252 0.6228256720 10.1308295675 H -25.0494981221 0.3396040294 9.7409385494 H -26.1609265062 1.5390037441 9.6831885386 H -25.8390834520 0.7974166577 11.1294330586 23 # ORCA AIMD Position Step 1027, t=1027.00 fs, E_Pot=-756.29667684 Hartree Al 0.4802207029 0.7187213442 -1.7280340200 O 0.1959275383 2.6022929573 -1.2871748738 H 0.8046776369 3.3692445535 -1.1336784159 H -0.6266688234 2.7249739164 -0.7487163260 O 2.4398794424 1.1868663491 -1.9563539359 H 2.8112388412 1.3236013802 -2.8584227941 H 3.1427080934 1.3922546925 -1.3087417190 O -1.1096067245 0.1716957459 -1.3009935562 H -2.0032972470 0.3583215053 -1.6142805177 H -26.6103220058 -0.0958800661 9.8924317428 O 0.9868742527 -1.0616506762 -2.3835979704 H 1.8089755557 -1.5953703864 -2.3783668737 H 0.2086925442 -1.6650496040 -2.3931627887 O 0.3809840593 1.1822089750 -3.6481720775 H 0.0673433535 0.5399266331 -4.3229223229 H 0.0453321884 2.0662503139 -3.9236788390 O 0.9979024651 0.2670488615 0.1634023470 H 1.7183591127 -0.2587039152 0.5574377854 H 0.1521698893 -0.0306922507 0.5934588761 N -25.9591228833 0.6221542343 10.1451536461 H -25.0721562473 0.3484026062 9.7541921385 H -26.1888210158 1.5361240892 9.7029600382 H -25.8688742726 0.8071698233 11.1467118916 23 # ORCA AIMD Position Step 1028, t=1028.00 fs, E_Pot=-756.29763485 Hartree Al 0.4843064323 0.7198322431 -1.7291147420 O 0.2004976107 2.6006428867 -1.2892319549 H 0.8081241260 3.3592538188 -1.1455753874 H -0.6249642741 2.7256016975 -0.7563697887 O 2.4444607270 1.1861838551 -1.9604455784 H 2.8088530010 1.3191910863 -2.8602135498 H 3.1460383034 1.3863055422 -1.3124496098 O -1.1075200133 0.1720131965 -1.3020229821 H -2.0028739219 0.3548504809 -1.6062017061 H -26.6253271692 -0.1162043572 9.8992257899 O 0.9896010034 -1.0591576055 -2.3852594636 H 1.8076977310 -1.5914828673 -2.3713492518 H 0.2104869904 -1.6634302609 -2.4091051645 O 0.3873730079 1.1814135945 -3.6508369675 H 0.0764926336 0.5413302713 -4.3299448914 H 0.0545483246 2.0715795926 -3.9195758666 O 1.0046608947 0.2676519118 0.1622190917 H 1.7258678519 -0.2551107797 0.5557138767 H 0.1638097020 -0.0350391356 0.5929056137 N -25.9692057081 0.6227393927 10.1594432797 H -25.0811346264 0.3534660383 9.7647033825 H -26.2179087577 1.5321005430 9.7215911784 H -25.8978588273 0.8140357988 11.1715986251 23 # ORCA AIMD Position Step 1029, t=1029.00 fs, E_Pot=-756.29833954 Hartree Al 0.4885374667 0.7207970447 -1.7300598788 O 0.2049156266 2.5989326550 -1.2912754058 H 0.8109513106 3.3491762511 -1.1566467004 H -0.6209423958 2.7278099330 -0.7654741998 O 2.4487845074 1.1854386615 -1.9646652561 H 2.8077198248 1.3151120876 -2.8628801621 H 3.1512062199 1.3810124452 -1.3144571307 O -1.1050509270 0.1724417053 -1.3030524627 H -2.0059382451 0.3516557616 -1.5990945839 H -26.6449650676 -0.1400997376 9.9076005051 O 0.9921435147 -1.0566706304 -2.3870014357 H 1.8082797263 -1.5887699002 -2.3646466291 H 0.2130382717 -1.6623252323 -2.4239925147 O 0.3937657881 1.1808773967 -3.6535556568 H 0.0861360659 0.5425980438 -4.3368269222 H 0.0640079834 2.0752829017 -3.9156446288 O 1.0111942603 0.2683608045 0.1609023742 H 1.7361460729 -0.2529997712 0.5551015216 H 0.1764788197 -0.0386063591 0.5912914749 N -25.9794486870 0.6241433996 10.1738026369 H -25.0765921378 0.3554986585 9.7732185069 H -26.2477793461 1.5272753469 9.7384239200 H -25.9254358045 0.8168859864 11.2001624072 23 # ORCA AIMD Position Step 1030, t=1030.00 fs, E_Pot=-756.29789025 Hartree Al 0.4928836096 0.7215960368 -1.7308691305 O 0.2090988612 2.5969660947 -1.2933892647 H 0.8154618537 3.3421641428 -1.1662159878 H -0.6155339621 2.7318139316 -0.7753252121 O 2.4528089564 1.1846204948 -1.9688760846 H 2.8087086574 1.3116498231 -2.8679250879 H 3.1579755977 1.3763233353 -1.3153485852 O -1.1022239759 0.1730027632 -1.3041057066 H -2.0114701489 0.3486060922 -1.5926792954 H -26.6626053343 -0.1606100017 9.9198213915 O 0.9944451134 -1.0542007787 -2.3888333982 H 1.8113893649 -1.5876523416 -2.3582529635 H 0.2167027640 -1.6613284414 -2.4376858228 O 0.4001576746 1.1806232689 -3.6563224076 H 0.0962479284 0.5441410030 -4.3433861097 H 0.0737297505 2.0767519280 -3.9120940511 O 1.0176359462 0.2691631642 0.1594384521 H 1.7485133815 -0.2517683066 0.5551332778 H 0.1886590664 -0.0417900296 0.5892832457 N -25.9899728589 0.6257495765 10.1882433597 H -25.0642485419 0.3566357126 9.7825397321 H -26.2779137891 1.5220469310 9.7530151330 H -25.9510384394 0.8148010546 11.2275334459 23 # ORCA AIMD Position Step 1031, t=1031.00 fs, E_Pot=-756.29711521 Hartree Al 0.4973273321 0.7222157214 -1.7315455307 O 0.2130676689 2.5946291109 -1.2956586638 H 0.8229923158 3.3400020250 -1.1739573739 H -0.6102224286 2.7378425380 -0.7849438631 O 2.4565816729 1.1837428363 -1.9729861561 H 2.8121245367 1.3088847864 -2.8755688644 H 3.1653706403 1.3719820845 -1.3163727095 O -1.0991527178 0.1737266687 -1.3052281495 H -2.0171519970 0.3453462847 -1.5862892905 H -26.6733612686 -0.1727754037 9.9372830885 O 0.9965502616 -1.0517935805 -2.3907652697 H 1.8164358382 -1.5877255285 -2.3521820459 H 0.2215456797 -1.6602605678 -2.4500838720 O 0.4065729122 1.1806259502 -3.6591177682 H 0.1067849619 0.5462278419 -4.3495328228 H 0.0834547755 2.0762617395 -3.9093230260 O 1.0241818113 0.2700150527 0.1578368349 H 1.7614038647 -0.2502459477 0.5549185970 H 0.1988990042 -0.0450470108 0.5875878942 N -26.0006514220 0.6270315698 10.2027397914 H -25.0518944132 0.3593816758 9.7959944152 H -26.3076937822 1.5166313825 9.7652689986 H -25.9741454772 0.8074098740 11.2497356820 23 # ORCA AIMD Position Step 1032, t=1032.00 fs, E_Pot=-756.29723895 Hartree Al 0.5018487848 0.7226419150 -1.7320903360 O 0.2169530909 2.5919613702 -1.2981365395 H 0.8330842283 3.3421525530 -1.1799865985 H -0.6064178276 2.7460402368 -0.7934529978 O 2.4602051294 1.1828350952 -1.9769922856 H 2.8176181150 1.3066726487 -2.8845464432 H 3.1722353386 1.3676952038 -1.3188742941 O -1.0959595480 0.1746454497 -1.3064677087 H -2.0204481589 0.3415070615 -1.5792379314 H -26.6750337391 -0.1747051202 9.9601799860 O 0.9985869439 -1.0495147416 -2.3928036531 H 1.8219154783 -1.5879826290 -2.3465030588 H 0.2272485749 -1.6592296122 -2.4611129935 O 0.4130558741 1.1808266824 -3.6619069221 H 0.1176500273 0.5489043331 -4.3553299420 H 0.0927022300 2.0748313339 -3.9078560256 O 1.0309887416 0.2708619627 0.1561262811 H 1.7732003499 -0.2473026082 0.5536058846 H 0.2064798000 -0.0486213418 0.5865556251 N -26.0112745934 0.6277004904 10.2172583447 H -25.0459339245 0.3656232042 9.8159501893 H -26.3363588799 1.5109188886 9.7754894812 H -25.9942993834 0.7950525543 11.2647623508 23 # ORCA AIMD Position Step 1033, t=1033.00 fs, E_Pot=-756.29832943 Hartree Al 0.5064299880 0.7228653508 -1.7325056854 O 0.2209259208 2.5891434139 -1.3008164518 H 0.8437055597 3.3460825220 -1.1847477172 H -0.6047044090 2.7563467735 -0.8005289031 O 2.4637818612 1.1819296218 -1.9809679728 H 2.8243922649 1.3047340549 -2.8927332661 H 3.1777766440 1.3632790331 -1.3237242421 O -1.0927109957 0.1757707036 -1.3078440209 H -2.0199580774 0.3369483027 -1.5712246749 H -26.6681534520 -0.1677240087 9.9874887022 O 1.0007052440 -1.0474281712 -2.3949466664 H 1.8261500511 -1.5872953233 -2.3413216365 H 0.2332304194 -1.6585503242 -2.4707411075 O 0.4196460786 1.1811591839 -3.6646428407 H 0.1286939276 0.5520121763 -4.3609650651 H 0.1009285566 2.0737633690 -3.9081913682 O 1.0380929105 0.2716559438 0.1543456437 H 1.7829087307 -0.2423224011 0.5507407483 H 0.2117712840 -0.0523777707 0.5860055800 N -26.0216219076 0.6277392624 10.2317427263 H -25.0499321783 0.3762630556 9.8432549719 H -26.3630230125 1.5045198804 9.7843221238 H -26.0111394311 0.7787779854 11.2729267928 23 # ORCA AIMD Position Step 1034, t=1034.00 fs, E_Pot=-756.29915117 Hartree Al 0.5110427148 0.7228777694 -1.7327920605 O 0.2251012116 2.5864156615 -1.3036345907 H 0.8524289784 3.3486940908 -1.1887748826 H -0.6044847930 2.7683605562 -0.8065963044 O 2.4673686663 1.1810477002 -1.9850207181 H 2.8315758997 1.3027931276 -2.8981757337 H 3.1819158820 1.3587448583 -1.3309591712 O -1.0893738770 0.1770953550 -1.3093458452 H -2.0159041198 0.3318133201 -1.5624333802 H -26.6560137117 -0.1565150313 10.0169930760 O 1.0030140392 -1.0455730861 -2.3971880832 H 1.8281155263 -1.5849503473 -2.3367411361 H 0.2388507871 -1.6585571317 -2.4789474176 O 0.4263637618 1.1815850070 -3.6672818669 H 0.1397347344 0.5552443185 -4.3666912366 H 0.1077459267 2.0740216107 -3.9106335497 O 1.0453946397 0.2723756655 0.1525262576 H 1.7906069700 -0.2354829303 0.5464905340 H 0.2160454111 -0.0558381884 0.5852868041 N -26.0314920797 0.6274044165 10.2461307699 H -25.0639619833 0.3911173528 9.8770752995 H -26.3868350949 1.4970643212 9.7925866179 H -26.0244719799 0.7602650730 11.2769142613 23 # ORCA AIMD Position Step 1035, t=1035.00 fs, E_Pot=-756.29858016 Hartree Al 0.5156615321 0.7226744300 -1.7329524089 O 0.2294894090 2.5839819785 -1.3064984746 H 0.8576362292 3.3477528421 -1.1925020686 H -0.6042658759 2.7813652814 -0.8126534104 O 2.4709609496 1.1801912031 -1.9892444479 H 2.8385752828 1.3006889953 -2.9000018043 H 3.1853177096 1.3542834818 -1.3397684397 O -1.0858165913 0.1785950312 -1.3109349476 H -2.0101185038 0.3264899381 -1.5534640102 H -26.6440193044 -0.1484681934 10.0456465439 O 1.0055393495 -1.0439533241 -2.3995250304 H 1.8279015487 -1.5809455425 -2.3328036003 H 0.2436840571 -1.6593967737 -2.4857193529 O 0.4332072795 1.1821172187 -3.6698043371 H 0.1506391071 0.5582909802 -4.3726951124 H 0.1131162858 2.0757120203 -3.9151652254 O 1.0527134322 0.2730376205 0.1506704275 H 1.7974075618 -0.2276724047 0.5415889390 H 0.2208656073 -0.0584198796 0.5836253737 N -26.0407591504 0.6271672175 10.2604127039 H -25.0844890077 0.4090269575 9.9150555368 H -26.4072326510 1.4885119518 9.8010690100 H -26.0343596292 0.7415597157 11.2811682601 23 # ORCA AIMD Position Step 1036, t=1036.00 fs, E_Pot=-756.29730876 Hartree Al 0.5202696170 0.7222517332 -1.7329932391 O 0.2340097116 2.5819493718 -1.3093259931 H 0.8591755729 3.3426687974 -1.1961649715 H -0.6024342554 2.7944953117 -0.8198073656 O 2.4745050652 1.1793441076 -1.9936826194 H 2.8452537045 1.2984222585 -2.8987854282 H 3.1890920441 1.3501749878 -1.3488130214 O -1.0818560142 0.1802409523 -1.3125654987 H -2.0052014005 0.3214417933 -1.5450494726 H -26.6376129398 -0.1512334204 10.0704630818 O 1.0082198307 -1.0425423452 -2.4019643652 H 1.8266926081 -1.5759838584 -2.3294568117 H 0.2476699522 -1.6609203156 -2.4910375120 O 0.4401585990 1.1828172930 -3.6722253390 H 0.1613852675 0.5609604004 -4.3789871064 H 0.1173677837 2.0780420683 -3.9214579909 O 1.0598713213 0.2736916749 0.1487437601 H 1.8049773743 -0.2201163562 0.5370581677 H 0.2274132414 -0.0597136246 0.5804903436 N -26.0494890311 0.6275332845 10.2746820037 H -25.1048131282 0.4281437974 9.9537204166 H -26.4241066626 1.4793045552 9.8103565945 H -26.0411688604 0.7246895528 11.2904199762 23 # ORCA AIMD Position Step 1037, t=1037.00 fs, E_Pot=-756.29698977 Hartree Al 0.5248521062 0.7216051242 -1.7329226615 O 0.2385279888 2.5803072689 -1.3120738793 H 0.8584765133 3.3346611583 -1.1997740164 H -0.5980234419 2.8069299643 -0.8288081203 O 2.4779300374 1.1784828060 -1.9983008407 H 2.8519152736 1.2961422889 -2.8963755863 H 3.1942366174 1.3466574791 -1.3567758766 O -1.0773445672 0.1820144871 -1.3142072618 H -2.0031066939 0.3169926817 -1.5376919281 H -26.6389524804 -0.1684273640 10.0897692056 O 1.0109364015 -1.0413011202 -2.4045215001 H 1.8263083153 -1.5711920400 -2.3265784149 H 0.2510812835 -1.6627166509 -2.4948523685 O 0.4471876830 1.1837669181 -3.6745896226 H 0.1720642243 0.5632110790 -4.3853550725 H 0.1210332813 2.0797492682 -3.9289949556 O 1.0667696663 0.2743983635 0.1466893019 H 1.8147104278 -0.2138289707 0.5337800177 H 0.2360063083 -0.0596763599 0.5758411535 N -26.0580335667 0.6287160762 10.2891286797 H -25.1168667260 0.4464610059 9.9892997722 H -26.4378613902 1.4704608046 9.8206837023 H -26.0455647784 0.7112863889 11.3076509705 23 # ORCA AIMD Position Step 1038, t=1038.00 fs, E_Pot=-756.29767579 Hartree Al 0.5293956888 0.7207348440 -1.7327541458 O 0.2429030722 2.5789468903 -1.3147457411 H 0.8581174982 3.3262933030 -1.2031631406 H -0.5911891902 2.8180725266 -0.8397575145 O 2.4811891628 1.1775908487 -2.0029861558 H 2.8590740817 1.2940721565 -2.8952099731 H 3.2010822807 1.3438109174 -1.3628974962 O -1.0722580300 0.1839070145 -1.3158530401 H -2.0040884313 0.3132079718 -1.5314556081 H -26.6451747852 -0.1968991106 10.1038202181 O 1.0135699423 -1.0402039141 -2.4072094299 H 1.8283559819 -1.5675987407 -2.3240505967 H 0.2543393835 -1.6642897687 -2.4970989282 O 0.4542511602 1.1850287203 -3.6769535651 H 0.1828505513 0.5651353484 -4.3913640623 H 0.1246297088 2.0796993950 -3.9372211873 O 1.0734314449 0.2751982797 0.1444545315 H 1.8269003025 -0.2091151452 0.5320857598 H 0.2459761838 -0.0586851552 0.5702120386 N -26.0668493322 0.6304080115 10.3039681624 H -25.1153262949 0.4626672787 10.0191715013 H -26.4493021449 1.4633997974 9.8319174000 H -26.0484477341 0.7023641558 11.3324521855 23 # ORCA AIMD Position Step 1039, t=1039.00 fs, E_Pot=-756.29790385 Hartree Al 0.5338867428 0.7196451103 -1.7325046507 O 0.2470486440 2.5777227519 -1.3173861719 H 0.8608757425 3.3203830848 -1.2061205749 H -0.5832603946 2.8276686332 -0.8520692330 O 2.4842991854 1.1766699973 -2.0075974137 H 2.8670667815 1.2923812991 -2.8972176804 H 3.2090421893 1.3415084125 -1.3672642090 O -1.0667095415 0.1859207230 -1.3175197040 H -2.0064593820 0.3098954592 -1.5259635128 H -26.6505524840 -0.2289360715 10.1141509747 O 1.0160673960 -1.0392575381 -2.4100314417 H 1.8334026624 -1.5656151594 -2.3218474959 H 0.2577850827 -1.6652666286 -2.4977273344 O 0.4613075235 1.1866196906 -3.6793672009 H 0.1939390709 0.5668342040 -4.3965042601 H 0.1284596546 2.0774276216 -3.9456967133 O 1.0799981860 0.2760975022 0.1420101962 H 1.8405066695 -0.2054520827 0.5316409221 H 0.2559461064 -0.0574239978 0.5645407668 N -26.0760973552 0.6319306746 10.3193742403 H -25.1014186972 0.4767469375 10.0429889392 H -26.4593814225 1.4594542578 9.8437435587 H -26.0508334365 0.6983250314 11.3612481545 23 # ORCA AIMD Position Step 1040, t=1040.00 fs, E_Pot=-756.29701116 Hartree Al 0.5383239846 0.7183461331 -1.7321922889 O 0.2509950800 2.5765419089 -1.3200597805 H 0.8684027332 3.3184787604 -1.2085766283 H -0.5762615482 2.8358241217 -0.8647422477 O 2.4873547374 1.1757411543 -2.0120441491 H 2.8757071716 1.2910714414 -2.9028681517 H 3.2168522304 1.3394698334 -1.3706665830 O -1.0608828568 0.1880605128 -1.3192337919 H -2.0075752878 0.3067586915 -1.5206552980 H -26.6498105731 -0.2565335727 10.1225576438 O 1.0184768219 -1.0385023412 -2.4129814693 H 1.8406483862 -1.5648216592 -2.3200808888 H 0.2615213123 -1.6655525090 -2.4967342044 O 0.4683412108 1.1885066555 -3.6818621610 H 0.2054926043 0.5682776580 -4.4003902345 H 0.1325102614 2.0733816402 -3.9542003984 O 1.0866734665 0.2770728429 0.1393521680 H 1.8536551860 -0.2018068044 0.5316768460 H 0.2644616409 -0.0566203590 0.5598164295 N -26.0855019834 0.6325991231 10.3354594021 H -25.0823398062 0.4896908981 10.0623591154 H -26.4688564627 1.4592240195 9.8560067621 H -26.0537023205 0.6990933911 11.3891062037 23 # ORCA AIMD Position Step 1041, t=1041.00 fs, E_Pot=-756.29597965 Hartree Al 0.5427162316 0.7168499650 -1.7318348646 O 0.2548971057 2.5754346184 -1.3228193210 H 0.8803505491 3.3199151301 -1.2107128178 H -0.5721102077 2.8428514624 -0.8767948224 O 2.4904998013 1.1748364737 -2.0163337114 H 2.8842029822 1.2899554259 -2.9109715590 H 3.2231586327 1.3373942934 -1.3741075976 O -1.0549347720 0.1903285077 -1.3210160578 H -2.0051857768 0.3035657880 -1.5150864642 H -26.6399592118 -0.2742060271 10.1304506650 O 1.0209270851 -1.0379936792 -2.4160478665 H 1.8483488861 -1.5642328329 -2.3189736271 H 0.2653573822 -1.6653655046 -2.4941612963 O 0.4753681177 1.1906221881 -3.6844458636 H 0.2176084324 0.5692453642 -4.4028737135 H 0.1364931857 2.0687522391 -3.9627332241 O 1.0936236692 0.2780883240 0.1364969708 H 1.8645726702 -0.1972078273 0.5314419905 H 0.2707361998 -0.0567156339 0.5566472211 N -26.0945684330 0.6320063243 10.3522623988 H -25.0668795409 0.5026470549 10.0794886142 H -26.4780005438 1.4621188401 9.8689980136 H -26.0578700651 0.7042777613 11.4118375266 23 # ORCA AIMD Position Step 1042, t=1042.00 fs, E_Pot=-756.29600784 Hartree Al 0.5470789626 0.7151730645 -1.7314501521 O 0.2589546870 2.5745473080 -1.3256759046 H 0.8946048646 3.3222061923 -1.2128909426 H -0.5716903095 2.8489874441 -0.8877404592 O 2.4938698488 1.1739867254 -2.0205541658 H 2.8914228261 1.2887484860 -2.9193624136 H 3.2270789123 1.3350870452 -1.3782906583 O -1.0489330486 0.1927138900 -1.3228658709 H -1.9985569877 0.3002661692 -1.5091463133 H -26.6205716531 -0.2798341375 10.1386264570 O 1.0235625907 -1.0377758119 -2.4192157702 H 1.8546721494 -1.5628348845 -2.3187724020 H 0.2689188152 -1.6651231706 -2.4900815264 O 0.4824178491 1.1928912971 -3.6871019670 H 0.2302912020 0.5693397321 -4.4040694431 H 0.1399907454 2.0649991715 -3.9714093290 O 1.1008904512 0.2791084588 0.1334768443 H 1.8723501918 -0.1911985233 0.5305725706 H 0.2751109146 -0.0576471335 0.5550031161 N -26.1028211289 0.6301164190 10.3697229256 H -25.0617357503 0.5163521468 10.0961648285 H -26.4865800432 1.4663878153 9.8834577360 H -26.0639203764 0.7132667720 11.4272314907 23 # ORCA AIMD Position Step 1043, t=1043.00 fs, E_Pot=-756.29705020 Hartree Al 0.5514237752 0.7133383319 -1.7310561933 O 0.2633037102 2.5740694290 -1.3285908453 H 0.9084073567 3.3224358428 -1.2154582108 H -0.5743577383 2.8541688433 -0.8978116529 O 2.4975341350 1.1732092805 -2.0248183681 H 2.8963559272 1.2872100923 -2.9259920437 H 3.2285541890 1.3325369806 -1.3832855745 O -1.0428419757 0.1951898072 -1.3247574277 H -1.9888182573 0.2970011628 -1.5030919779 H -26.5936378423 -0.2749115168 10.1471487259 O 1.0264749280 -1.0378626292 -2.4224695559 H 1.8585148533 -1.5600895306 -2.3196461329 H 0.2718397482 -1.6652481517 -2.4845807870 O 0.4895070349 1.1952608820 -3.6898003465 H 0.2434545631 0.5681028638 -4.4042767628 H 0.1426750481 2.0632120438 -3.9802856109 O 1.1083640502 0.2801102954 0.1303300514 H 1.8772999214 -0.1840313739 0.5292675900 H 0.2789168032 -0.0588792797 0.5542701548 N -26.1098940798 0.6272462403 10.3876708203 H -25.0699757415 0.5310161045 10.1133854054 H -26.4941313231 1.4696937590 9.9002348733 H -26.0721790285 0.7252819967 11.4355450226 23 # ORCA AIMD Position Step 1044, t=1044.00 fs, E_Pot=-756.29781558 Hartree Al 0.5557591082 0.7113747450 -1.7306725008 O 0.2679584365 2.5741442238 -1.3314977924 H 0.9195844116 3.3186422269 -1.2185729521 H -0.5782235071 2.8580499887 -0.9077926199 O 2.5014692455 1.1725007369 -2.0292102394 H 2.8985167508 1.2852555389 -2.9298365015 H 3.2283768411 1.3299166926 -1.3884990072 O -1.0365480555 0.1977183501 -1.3266476482 H -1.9785316487 0.2940296936 -1.4974242111 H -26.5632636143 -0.2646071938 10.1552528529 O 1.0296615285 -1.0382323106 -2.4257984387 H 1.8599631193 -1.5561967851 -2.3216179185 H 0.2739757404 -1.6659681796 -2.4777427153 O 0.4966267005 1.1977212452 -3.6925161065 H 0.2569725460 0.5652028302 -4.4038240480 H 0.1445048293 2.0635883163 -3.9892273545 O 1.1158340509 0.2810936583 0.1270832628 H 1.8808412386 -0.1765629920 0.5282290631 H 0.2838253830 -0.0596664414 0.5535889794 N -26.1155566732 0.6239945631 10.4058791497 H -25.0906197254 0.5464535778 10.1313035318 H -26.5003735419 1.4699554065 9.9198136250 H -26.0827258841 0.7394484342 11.4394748230 23 # ORCA AIMD Position Step 1045, t=1045.00 fs, E_Pot=-756.29730280 Hartree Al 0.5601018979 0.7093143151 -1.7303217918 O 0.2728272080 2.5748055456 -1.3343417491 H 0.9273340877 3.3105814109 -1.2221238974 H -0.5810468215 2.8602448222 -0.9185784073 O 2.5055735821 1.1718371695 -2.0337498873 H 2.8981375161 1.2830007850 -2.9313199076 H 3.2278835622 1.3275098028 -1.3929480849 O -1.0299261728 0.2002607754 -1.3284922586 H -1.9705368295 0.2915974945 -1.4926484571 H -26.5347769811 -0.2568044327 10.1614805177 O 1.0330263739 -1.0388360781 -2.4292021305 H 1.8602538491 -1.5520436188 -2.3245637642 H 0.2755208031 -1.6672166777 -2.4696399430 O 0.5037491863 1.2003051436 -3.6952458841 H 0.2707558148 0.5606030578 -4.4028996230 H 0.1457737995 2.0653456066 -3.9979009703 O 1.1230893377 0.2820794758 0.1237392913 H 1.8848890138 -0.1698591918 0.5283569175 H 0.2910974664 -0.0593818240 0.5522733195 N -26.1197621043 0.6211004593 10.4241655191 H -25.1186630831 0.5623085567 10.1492545488 H -26.5055236779 1.4660331245 9.9419893524 H -26.0954568229 0.7548822406 11.4434555345 23 # ORCA AIMD Position Step 1046, t=1046.00 fs, E_Pot=-756.29616806 Hartree Al 0.5644723640 0.7071852029 -1.7300270995 O 0.2777634419 2.5759556456 -1.3371109517 H 0.9324779123 3.2998596250 -1.2257293763 H -0.5812022645 2.8605993266 -0.9307239469 O 2.5097105562 1.1711828107 -2.0383765128 H 2.8960990839 1.2807383806 -2.9321565892 H 3.2283912147 1.3255896727 -1.3957648173 O -1.0229285471 0.2027935213 -1.3302683744 H -1.9662397676 0.2897833816 -1.4889795814 H -26.5128889678 -0.2590358794 10.1644231329 O 1.0364221761 -1.0396167773 -2.4326912682 H 1.8612668434 -1.5488792364 -2.3282780209 H 0.2769293510 -1.6686889981 -2.4603272910 O 0.5108443630 1.2030620538 -3.6980090287 H 0.2847800693 0.5546053028 -4.4014864229 H 0.1469590947 2.0671496190 -4.0059091722 O 1.1300182722 0.2830937009 0.1202855139 H 1.8909545527 -0.1646664238 0.5303006103 H 0.3010348478 -0.0577619082 0.5500957703 N -26.1227296605 0.6191748619 10.4424653273 H -25.1456011972 0.5782710404 10.1658418754 H -26.5104528199 1.4581578583 9.9657215424 H -26.1101497394 0.7707054411 11.4522554811 23 # ORCA AIMD Position Step 1047, t=1047.00 fs, E_Pot=-756.29576176 Hartree Al 0.5689022832 0.7050172206 -1.7298163583 O 0.2826228897 2.5773866463 -1.3398449975 H 0.9370693898 3.2893954847 -1.2288214716 H -0.5782788270 2.8593769661 -0.9441881097 O 2.5137634341 1.1705040179 -2.0429574654 H 2.8936051598 1.2788483602 -2.9346371577 H 3.2306255313 1.3243026310 -1.3967089893 O -1.0156452593 0.2053032368 -1.3319742227 H -1.9649496325 0.2884721485 -1.4862701857 H -26.4994226480 -0.2737448613 10.1641329303 O 1.0397165985 -1.0405342264 -2.4362758898 H 1.8645885960 -1.5477469426 -2.3325880976 H 0.2787343391 -1.6700197007 -2.4498720809 O 0.5178875754 1.2060203723 -3.7008320915 H 0.2990758812 0.5478155507 -4.3993667043 H 0.1484982991 2.0677172465 -4.0129554175 O 1.1366596629 0.2841440825 0.1167146549 H 1.8993539014 -0.1609852363 0.5340489410 H 0.3128443228 -0.0549857725 0.5474132197 N -26.1249267758 0.6183619315 10.4608163744 H -25.1619313239 0.5942484167 10.1794875115 H -26.5166068214 1.4478877422 9.9892515574 H -26.1264797743 0.7858883378 11.4688993619 23 # ORCA AIMD Position Step 1048, t=1048.00 fs, E_Pot=-756.29623876 Hartree Al 0.5734228421 0.7028418655 -1.7297168024 O 0.2873223936 2.5788463767 -1.3426226469 H 0.9434721107 3.2823531975 -1.2307976987 H -0.5732086021 2.8572784787 -0.9583062379 O 2.5176757745 1.1697820803 -2.0473360229 H 2.8917046153 1.2776666276 -2.9405150731 H 3.2344478213 1.3236127708 -1.3964199146 O -1.0082867285 0.2077831305 -1.3336240029 H -1.9641705944 0.2874146316 -1.4841018721 H -26.4927924320 -0.2965562481 10.1627941158 O 1.0428537844 -1.0415841555 -2.4399548554 H 1.8706860900 -1.5489888707 -2.3374565885 H 0.2813269176 -1.6709624944 -2.4383665068 O 0.5248680703 1.2091619074 -3.7037256287 H 0.3136471876 0.5409284959 -4.3963194613 H 0.1505525713 2.0663946448 -4.0190050607 O 1.1431840803 0.2852107089 0.1130430574 H 1.9090739842 -0.1580459477 0.5388521302 H 0.3248953694 -0.0515772545 0.5450232303 N -26.1268069730 0.6182636316 10.4792727408 H -25.1616510410 0.6103892753 10.1895483739 H -26.5256621508 1.4375590042 10.0104966031 H -26.1439424593 0.7991010270 11.4932424744 23 # ORCA AIMD Position Step 1049, t=1049.00 fs, E_Pot=-756.29655629 Hartree Al 0.5780653621 0.7006919384 -1.7297567328 O 0.2919038073 2.5801439587 -1.3455330293 H 0.9529532700 3.2806155215 -1.2312574307 H -0.5679228198 2.8553170066 -0.9719879603 O 2.5214674302 1.1690186680 -2.0514092613 H 2.8908339265 1.2773544242 -2.9499715283 H 3.2390712224 1.3233474899 -1.3961978192 O -1.0010855510 0.2102237117 -1.3352308386 H -1.9611949313 0.2863672549 -1.4820496341 H -26.4896515063 -0.3194903786 10.1637677973 O 1.0458809889 -1.0428012434 -2.4437122715 H 1.8785985949 -1.5520612462 -2.3430062474 H 0.2848131351 -1.6715147433 -2.4259363622 O 0.5317939845 1.2124182951 -3.7066696746 H 0.3284336054 0.5345626203 -4.3922553895 H 0.1529296502 2.0633566434 -4.0243282846 O 1.1498076023 0.2862551562 0.1093095184 H 1.9184400335 -0.1547229183 0.5435721923 H 0.3353925710 -0.0481388962 0.5438216097 N -26.1284512661 0.6182615873 10.4978253599 H -25.1463494704 0.6269090225 10.1974163375 H -26.5388546471 1.4291173390 10.0278021997 H -26.1617933140 0.8087989208 11.5221128094 23 # ORCA AIMD Position Step 1050, t=1050.00 fs, E_Pot=-756.29610735 Hartree Al 0.5828624362 0.6986004565 -1.7299599156 O 0.2965428467 2.5812274784 -1.3486436565 H 0.9647569195 3.2838261121 -1.2301606541 H -0.5644595818 2.8545124389 -0.9841585102 O 2.5252137480 1.1682300631 -2.0551789920 H 2.8907202689 1.2778642933 -2.9614355214 H 3.2435681296 1.3232973823 -1.3974783319 O -0.9942028206 0.2126113989 -1.3367984527 H -1.9543686222 0.2851864527 -1.4798715524 H -26.4867417290 -0.3352206575 10.1701445997 O 1.0489219838 -1.0442408027 -2.4475276242 H 1.8864558687 -1.5558406147 -2.3494570161 H 0.2889878515 -1.6719267217 -2.4127078575 O 0.5387015190 1.2156917205 -3.7096122204 H 0.3432902841 0.5290532278 -4.3873708303 H 0.1551066941 2.0595315695 -4.0294636275 O 1.1566967981 0.2872319760 0.1055676787 H 1.9259588016 -0.1500289638 0.5471481079 H 0.3431781580 -0.0450184130 0.5443637975 N -26.1295725329 0.6178963844 10.5163921480 H -25.1238888609 0.6438334213 10.2061201014 H -26.5563628890 1.4230264758 10.0406412337 H -26.1791354865 0.8135517569 11.5509472831 23 # ORCA AIMD Position Step 1051, t=1051.00 fs, E_Pot=-756.29558067 Hartree Al 0.5878496892 0.6965974459 -1.7303463634 O 0.3014620427 2.5821873070 -1.3519731996 H 0.9764239361 3.2897554390 -1.2278040918 H -0.5638523743 2.8555117047 -0.9942404981 O 2.5289976662 1.1674349582 -2.0587419627 H 2.8906547242 1.2790139840 -2.9723350829 H 3.2473941845 1.3233281965 -1.4012712692 O -0.9876659537 0.2149278941 -1.3383155450 H -1.9439752653 0.2838689277 -1.4776158779 H -26.4818859174 -0.3395123702 10.1838353660 O 1.0521101702 -1.0459519533 -2.4513846919 H 1.8924244153 -1.5591873180 -2.3570101798 H 0.2934835358 -1.6725641048 -2.3987963525 O 0.5456450362 1.2188891733 -3.7124816138 H 0.3580067286 0.5244122629 -4.3821409785 H 0.1564385557 2.0561184288 -4.0350323951 O 1.1638873940 0.2881009274 0.1018749552 H 1.9310818584 -0.1435329613 0.5490415076 H 0.3483297395 -0.0420656283 0.5465290861 N -26.1298061914 0.6170548905 10.5348453269 H -25.1035036886 0.6609114625 10.2188404438 H -26.5770119784 1.4178287436 10.0499329399 H -26.1950807598 0.8124029861 11.5756692608 23 # ORCA AIMD Position Step 1052, t=1052.00 fs, E_Pot=-756.29595803 Hartree Al 0.5930593423 0.6947109877 -1.7309322188 O 0.3068035905 2.5831871947 -1.3554841902 H 0.9850872434 3.2956348490 -1.2246348718 H -0.5654618786 2.8583387529 -1.0024062651 O 2.5328601313 1.1666428245 -2.0622318606 H 2.8899459672 1.2806173814 -2.9803022775 H 3.2506775011 1.3234457520 -1.4078207298 O -0.9813785144 0.2171505078 -1.3397568590 H -1.9321300616 0.2825258560 -1.4755886713 H -26.4741899005 -0.3317963017 10.2052933135 O 1.0555229738 -1.0479569816 -2.4552735948 H 1.8955249028 -1.5614342520 -2.3657552351 H 0.2979580865 -1.6737291580 -2.3843192749 O 0.5526722478 1.2219537797 -3.7152052713 H 0.3723346105 0.5204093716 -4.3772190887 H 0.1564324272 2.0539790882 -4.0415005079 O 1.1712678465 0.2888367408 0.0982821147 H 1.9344482490 -0.1354886170 0.5494084179 H 0.3520800985 -0.0386768250 0.5495455566 N -26.1289200594 0.6159342351 10.5530403127 H -25.0921132457 0.6777098118 10.2377792768 H -26.5986551012 1.4109261781 10.0576101608 H -26.2088937368 0.8050723904 11.5938859377 23 # ORCA AIMD Position Step 1053, t=1053.00 fs, E_Pot=-756.29728825 Hartree Al 0.5985127205 0.6929684169 -1.7317299617 O 0.3125570906 2.5843788708 -1.3590998275 H 0.9887820874 3.2994564380 -1.2210435887 H -0.5672308430 2.8624284810 -1.0094424383 O 2.5367742893 1.1658477830 -2.0657536977 H 2.8882746234 1.2825964406 -2.9841613217 H 3.2541965214 1.3237974940 -1.4165784228 O -0.9751858860 0.2192541720 -1.3410900741 H -1.9218542087 0.2813096372 -1.4742115262 H -26.4640381294 -0.3152452420 10.2334096085 O 1.0591411499 -1.0502427294 -2.4591869303 H 1.8960429638 -1.5626360091 -2.3756327559 H 0.3022692630 -1.6754997510 -2.3694235021 O 0.5597977928 1.2248812254 -3.7177312011 H 0.3860321146 0.5167542776 -4.3732467853 H 0.1549860586 2.0531551595 -4.0489747353 O 1.1786248724 0.2894377878 0.0948198007 H 1.9376702392 -0.1267079723 0.5490184889 H 0.3561651219 -0.0340843238 0.5523490169 N -26.1268519440 0.6149380094 10.5708457030 H -25.0929479011 0.6937698741 10.2637514863 H -26.6189147126 1.3998719250 10.0658276838 H -26.2200994467 0.7920325981 11.6054084891 23 # ORCA AIMD Position Step 1054, t=1054.00 fs, E_Pot=-756.29856719 Hartree Al 0.6042199095 0.6913953671 -1.7327497052 O 0.3185788376 2.5858382675 -1.3627395795 H 0.9871885336 3.3006977263 -1.2172256994 H -0.5667231735 2.8669192226 -1.0163195782 O 2.5406558258 1.1650293210 -2.0693374261 H 2.8858451565 1.2850380310 -2.9843991053 H 3.2590689226 1.3246084031 -1.4264789860 O -0.9689745653 0.2212165516 -1.3422883193 H -1.9155028458 0.2803237657 -1.4738088899 H -26.4529773698 -0.2965379551 10.2655709282 O 1.0628517151 -1.0527655555 -2.4631158400 H 1.8954338698 -1.5635246932 -2.3864607826 H 0.3065331836 -1.6776849752 -2.3543200098 O 0.5669962997 1.2277100659 -3.7200445495 H 0.3989212447 0.5133148209 -4.3706402037 H 0.1524551705 2.0528195660 -4.0571571661 O 1.1857372752 0.2899253052 0.0914923545 H 1.9426639185 -0.1181920063 0.5488893496 H 0.3620084794 -0.0277124531 0.5540614230 N -26.1236834977 0.6145729740 10.5881887361 H -25.1052409035 0.7087764650 10.2961448250 H -26.6359163161 1.3834304538 10.0762449815 H -26.2285692691 0.7744792584 11.6123335757 23 # ORCA AIMD Position Step 1055, t=1055.00 fs, E_Pot=-756.29884477 Hartree Al 0.6101867169 0.6900133792 -1.7340015968 O 0.3246658026 2.5875369624 -1.3663554983 H 0.9817313970 3.3004400217 -1.2131126488 H -0.5622926127 2.8710199261 -1.0237527706 O 2.5444052113 1.1641589315 -2.0729208893 H 2.8833065204 1.2881925222 -2.9830205165 H 3.2662448450 1.3260715275 -1.4364374457 O -0.9627536948 0.2230245584 -1.3433424500 H -1.9133660442 0.2795526765 -1.4744257405 H -26.4431399144 -0.2843642268 10.2982568010 O 1.0664959351 -1.0554698915 -2.4670501438 H 1.8957154974 -1.5651676901 -2.3980254787 H 0.3110439269 -1.6799221623 -2.3392602026 O 0.5742185661 1.2304914997 -3.7221709138 H 0.4109452913 0.5102512182 -4.3694414929 H 0.1494900570 2.0516821707 -4.0654870260 O 1.1924808847 0.2903280953 0.0882853304 H 1.9507242641 -0.1106223126 0.5497490733 H 0.3701270380 -0.0194171620 0.5543698722 N -26.1196458709 0.6153028565 10.6050961567 H -25.1241554952 0.7227619554 10.3330175726 H -26.6488240731 1.3620855919 10.0895730987 H -26.2345643738 0.7541492233 11.6186120762 23 # ORCA AIMD Position Step 1056, t=1056.00 fs, E_Pot=-756.29837349 Hartree Al 0.6164175141 0.6888358689 -1.7354949916 O 0.3306354651 2.5893553947 -1.3699506640 H 0.9751187112 3.3009519940 -1.2083951727 H -0.5538152242 2.8742658855 -1.0319360233 O 2.5479601742 1.1632119260 -2.0763720498 H 2.8814564784 1.2923970475 -2.9827337255 H 3.2760043781 1.3282340416 -1.4458584958 O -0.9566592084 0.2246772207 -1.3442645252 H -1.9134570892 0.2788681923 -1.4758086614 H -26.4359262863 -0.2858209314 10.3284049479 O 1.0699413287 -1.0583138051 -2.4709784470 H 1.8985413871 -1.5684314486 -2.4101868150 H 0.3161111577 -1.6818453703 -2.3244861828 O 0.5814166956 1.2332562685 -3.7241619626 H 0.4221701263 0.5079529607 -4.3693575275 H 0.1467285217 2.0486243126 -4.0733852839 O 1.1988887321 0.2906646903 0.0851820712 H 1.9618421484 -0.1040099609 0.5516163020 H 0.3799601276 -0.0095299457 0.5536495071 N -26.1151681993 0.6173068854 10.6216899207 H -25.1412808469 0.7362579760 10.3714034745 H -26.6580428396 1.3379795120 10.1054431929 H -26.2386554961 0.7329769963 11.6288265477 23 # ORCA AIMD Position Step 1057, t=1057.00 fs, E_Pot=-756.29818441 Hartree Al 0.6229169744 0.6878710989 -1.7372372071 O 0.3363997970 2.5911419651 -1.3735699603 H 0.9702526858 3.3046155726 -1.2027097161 H -0.5428159421 2.8766136604 -1.0404952894 O 2.5513349195 1.1621804480 -2.0795531948 H 2.8808138363 1.2979225168 -2.9856881078 H 3.2877413232 1.3309422376 -1.4548568743 O -0.9508799567 0.2261794589 -1.3450770268 H -1.9127529063 0.2781124099 -1.4775745945 H -26.4305127592 -0.3020812399 10.3548759879 O 1.0731447843 -1.0612900210 -2.4748864254 H 1.9043368694 -1.5734717409 -2.4229217959 H 0.3218884435 -1.6832627669 -2.3102041593 O 0.5885608830 1.2359925290 -3.7260719571 H 0.4327364939 0.5068528059 -4.3699249108 H 0.1445240633 2.0432207463 -4.0804597688 O 1.2051362145 0.2909372366 0.0821739334 H 1.9746748533 -0.0977250122 0.5537646012 H 0.3900839139 0.0012557708 0.5528576561 N -26.1108361839 0.6202369118 10.6381477098 H -25.1470285536 0.7501642755 10.4081204270 H -26.6651258088 1.3144953709 10.1224967827 H -26.2414807758 0.7126890735 11.6462778376 23 # ORCA AIMD Position Step 1058, t=1058.00 fs, E_Pot=-756.29867661 Hartree Al 0.6296813047 0.6871230067 -1.7392315545 O 0.3420130815 2.5928013955 -1.3772682075 H 0.9689192868 3.3125673750 -1.1959348752 H -0.5320121583 2.8783644525 -1.0486446325 O 2.5546252069 1.1610815875 -2.0824002899 H 2.8812574291 1.3048069259 -2.9923637543 H 3.3002017658 1.3338863745 -1.4640468906 O -0.9455569988 0.2275373366 -1.3458003876 H -1.9088131428 0.2771782450 -1.4794192060 H -26.4238528642 -0.3276843682 10.3785175672 O 1.0761696197 -1.0644265873 -2.4787570538 H 1.9120654740 -1.5795956762 -2.4362887744 H 0.3282780855 -1.6842457399 -2.2965600195 O 0.5956430301 1.2386450855 -3.7279369232 H 0.4428058801 0.5072196196 -4.3707024598 H 0.1428257253 2.0359145960 -4.0865907087 O 1.2114533038 0.2911390811 0.0792598687 H 1.9872371724 -0.0908907921 0.5551299017 H 0.3988061560 0.0121371977 0.5531689252 N -26.1070894310 0.6232949952 10.6546711684 H -25.1357480515 0.7651467925 10.4411310793 H -26.6722149578 1.2953283897 10.1388567185 H -26.2434393199 0.6945514027 11.6712311710 23 # ORCA AIMD Position Step 1059, t=1059.00 fs, E_Pot=-756.29896406 Hartree Al 0.6366965704 0.6865912352 -1.7414747126 O 0.3476504888 2.5943638135 -1.3810707404 H 0.9709893425 3.3238482608 -1.1884248329 H -0.5242100551 2.8798977969 -1.0555657888 O 2.5579773730 1.1599547291 -2.0849658818 H 2.8819796805 1.3127812748 -3.0013084076 H 3.3119953960 1.3367126244 -1.4741029808 O -0.9407100121 0.2287554204 -1.3464437983 H -1.9009731076 0.2760516731 -1.4812703569 H -26.4123704469 -0.3542755261 10.4008850632 O 1.0791462896 -1.0677662721 -2.4825742333 H 1.9197846174 -1.5855951383 -2.4503428577 H 0.3349750767 -1.6850895880 -2.2836408196 O 0.6026747429 1.2411355250 -3.7297647773 H 0.4525120170 0.5089664724 -4.3714543334 H 0.1412138880 2.0278750846 -4.0918998402 O 1.2180083101 0.2912634722 0.0764437701 H 1.9978484308 -0.0828546055 0.5548717814 H 0.4050273435 0.0225307065 0.5554351063 N -26.1038787115 0.6256458632 10.6714553791 H -25.1100445485 0.7809540987 10.4704101356 H -26.6809814601 1.2831426291 10.1530211946 H -26.2445441826 0.6794064173 11.7007530205 23 # ORCA AIMD Position Step 1060, t=1060.00 fs, E_Pot=-756.29827763 Hartree Al 0.6439431176 0.6862719347 -1.7439574056 O 0.3535045253 2.5959818502 -1.3849503909 H 0.9747759830 3.3358304680 -1.1809493905 H -0.5209286079 2.8813001248 -1.0608851118 O 2.5615359398 1.1588467826 -2.0873945384 H 2.8818269312 1.3213696079 -3.0099969092 H 3.3221336332 1.3391466402 -1.4853397037 O -0.9362175923 0.2298377101 -1.3470030563 H -1.8905982593 0.2748060099 -1.4833309149 H -26.3935201206 -0.3745609133 10.4231600128 O 1.0822058315 -1.0713402777 -2.4863285864 H 1.9256270441 -1.5903369517 -2.4650800510 H 0.3416007787 -1.6861867170 -2.2714841069 O 0.6096809656 1.2433951325 -3.7315421324 H 0.4619483460 0.5116147020 -4.3722197149 H 0.1391131420 2.0205331309 -4.0965976465 O 1.2248294777 0.2913089862 0.0737322777 H 2.0058379384 -0.0734821321 0.5527772114 H 0.4088808144 0.0322967142 0.5597585572 N -26.1007469225 0.6267735797 10.6886497416 H -25.0790801164 0.7964777423 10.4973094105 H -26.6914814798 1.2783477869 10.1648508386 H -26.2445381315 0.6678305152 11.7302383938 23 # ORCA AIMD Position Step 1061, t=1061.00 fs, E_Pot=-756.29725508 Hartree Al 0.6513997060 0.6861581122 -1.7466673453 O 0.3596688222 2.5978631731 -1.3888324592 H 0.9781668311 3.3455345079 -1.1743818648 H -0.5216146656 2.8821368699 -1.0649388371 O 2.5653957574 1.1577946342 -2.0898577845 H 2.8797690260 1.3300877360 -3.0161125182 H 3.3303541340 1.3410721924 -1.4974936903 O -0.9318565834 0.2307897127 -1.3474640481 H -1.8804472649 0.2735612299 -1.4860090641 H -26.3663326138 -0.3842252849 10.4457684410 O 1.0854214852 -1.0751506543 -2.4900169947 H 1.9286010527 -1.5932414247 -2.4804353924 H 0.3478735479 -1.6878605687 -2.2601182200 O 0.6166850478 1.2453945544 -3.7332524111 H 0.4711773112 0.5144220062 -4.3732551037 H 0.1360980255 2.0150031190 -4.1007726642 O 1.2317954409 0.2912854376 0.0711282505 H 2.0117899357 -0.0632117135 0.5493840913 H 0.4117170237 0.0417106333 0.5654568266 N -26.0971894052 0.6265694730 10.7063260163 H -25.0529673258 0.8104461420 10.5233028742 H -26.7018933470 1.2790001078 10.1757882507 H -26.2431417517 0.6602318497 11.7554631106 23 # ORCA AIMD Position Step 1062, t=1062.00 fs, E_Pot=-756.29706980 Hartree Al 0.6590416291 0.6862408032 -1.7495904882 O 0.3660895724 2.6001823553 -1.3926228735 H 0.9797063224 3.3509048718 -1.1693563467 H -0.5239985276 2.8815634884 -1.0686269239 O 2.5695750495 1.1568129021 -2.0924871178 H 2.8752535914 1.3386330838 -3.0185595907 H 3.3371524378 1.3425457070 -1.5097384162 O -0.9273962006 0.2316198025 -1.3478121865 H -1.8733032792 0.2724247112 -1.4897410256 H -26.3313429063 -0.3824392788 10.4683460329 O 1.0887752125 -1.0791621188 -2.4936354845 H 1.9289774460 -1.5945095575 -2.4963087488 H 0.3537299689 -1.6902407057 -2.2496166118 O 0.6236859376 1.2471543104 -3.7348951581 H 0.4802489245 0.5166497001 -4.3748574361 H 0.1321705380 2.0116238055 -4.1042134177 O 1.2386877581 0.2912178405 0.0686212274 H 2.0172783290 -0.0528869356 0.5458097537 H 0.4154700638 0.0512224709 0.5714187851 N -26.0928679831 0.6252540888 10.7244692488 H -25.0388691958 0.8219965943 10.5493071300 H -26.7093302206 1.2818176843 10.1881423679 H -26.2402565785 0.6568579379 11.7739553733 23 # ORCA AIMD Position Step 1063, t=1063.00 fs, E_Pot=-756.29799468 Hartree Al 0.6668349398 0.6865097290 -1.7527102571 O 0.3725978339 2.6030089635 -1.3962457713 H 0.9791791955 3.3515216444 -1.1660462083 H -0.5252906510 2.8787076319 -1.0729702335 O 2.5740183376 1.1558911538 -2.0953272846 H 2.8683537008 1.3469979476 -3.0178960553 H 3.3435095782 1.3437391280 -1.5209332979 O -0.9227090799 0.2323400991 -1.3480445103 H -1.8703760299 0.2714365201 -1.4947581939 H -26.2903535605 -0.3719203908 10.4897786530 O 1.0921602462 -1.0833039213 -2.4971710261 H 1.9281757170 -1.5950500795 -2.5125965255 H 0.3593414460 -1.6932346301 -2.2401341567 O 0.6306456550 1.2487299190 -3.7364971029 H 0.4892170391 0.5178395200 -4.3771612194 H 0.1278282727 2.0098950206 -4.1064024232 O 1.2452846756 0.2911418186 0.0661869854 H 2.0241300260 -0.0434114884 0.5433003757 H 0.4217820118 0.0611641481 0.5766322946 N -26.0876253853 0.6232687181 10.7429963508 H -25.0397549939 0.8309354045 10.5755640826 H -26.7111092519 1.2835378267 10.2039911013 H -26.2360782440 0.6577522874 11.7855594157 23 # ORCA AIMD Position Step 1064, t=1064.00 fs, E_Pot=-756.29903727 Hartree Al 0.6747338940 0.6869511249 -1.7560071366 O 0.3789847435 2.6062743582 -1.3996778718 H 0.9776993697 3.3487475517 -1.1640653770 H -0.5234817555 2.8730640444 -1.0786510171 O 2.5786310824 1.1549989010 -2.0983197351 H 2.8596881574 1.3555066324 -3.0161415684 H 3.3503955445 1.3448273157 -1.5300715900 O -0.9178235484 0.2329692569 -1.3481791126 H -1.8704498179 0.2705466832 -1.5009448586 H -26.2460288132 -0.3586212823 10.5083382928 O 1.0954256016 -1.0874873370 -2.5006017297 H 1.9281609572 -1.5961146968 -2.5292482348 H 0.3650119208 -1.6966130945 -2.2318504735 O 0.6375012354 1.2501809845 -3.7381084217 H 0.4981563315 0.5179797047 -4.3800172734 H 0.1238472183 2.0088150204 -4.1067054004 O 1.2514654865 0.2910869794 0.0637991554 H 2.0334538948 -0.0353160299 0.5426345630 H 0.4313106177 0.0715793779 0.5806328611 N -26.0814570405 0.6211700725 10.7617967731 H -25.0541658912 0.8379242351 10.6017143737 H -26.7057824063 1.2819378355 10.2243255649 H -26.2311376891 0.6626999211 11.7924694260 23 # ORCA AIMD Position Step 1065, t=1065.00 fs, E_Pot=-756.29907484 Hartree Al 0.6826930777 0.6875493400 -1.7594625862 O 0.3850809181 2.6097904035 -1.4029608458 H 0.9772927335 3.3452291955 -1.1625926085 H -0.5181039537 2.8647218309 -1.0857498204 O 2.5833313046 1.1541004408 -2.1013318152 H 2.8501690579 1.3646864272 -3.0159611531 H 3.3582792945 1.3458763687 -1.5366875619 O -0.9128744096 0.2335295989 -1.3482509853 H -1.8706631405 0.2696593113 -1.5079106245 H -26.2012236687 -0.3500626415 10.5221581317 O 1.0984495511 -1.0916363904 -2.5039051222 H 1.9304843660 -1.5987189579 -2.5462371062 H 0.3710178907 -1.7001722075 -2.2249383083 O 0.6441919681 1.2515398795 -3.7397862235 H 0.5071528975 0.5174849828 -4.3830097428 H 0.1209652492 2.0074190182 -4.1046381004 O 1.2572750246 0.2910654824 0.0614425613 H 2.0449688565 -0.0285143716 0.5437000689 H 0.4434855739 0.0821772565 0.5836962665 N -26.0745188273 0.6194659276 10.7807856342 H -25.0762564294 0.8446107185 10.6268901433 H -26.6936376271 1.2763515204 10.2486683209 H -26.2262215626 0.6711914736 11.7986365477 23 # ORCA AIMD Position Step 1066, t=1066.00 fs, E_Pot=-756.29817096 Hartree Al 0.6906735157 0.6882862780 -1.7630601570 O 0.3908277524 2.6133221729 -1.4061876728 H 0.9799973788 3.3437977816 -1.1606764529 H -0.5103953383 2.8543596417 -1.0937060085 O 2.5880931778 1.1531725280 -2.1042270578 H 2.8405991766 1.3750333695 -3.0193752926 H 3.3668888334 1.3467895821 -1.5410687522 O -0.9079953944 0.2340457848 -1.3482991522 H -1.8681071198 0.2686861144 -1.5152242288 H -26.1581360633 -0.3518506315 10.5301446060 O 1.1012035634 -1.0957160359 -2.5070691068 H 1.9354400099 -1.6031314771 -2.5635299949 H 0.3774758960 -1.7038622180 -2.2194771297 O 0.6506868516 1.2527987577 -3.7415724395 H 0.5162767345 0.5169725084 -4.3856395486 H 0.1195525257 2.0052249555 -4.1000697581 O 1.2629058803 0.2910708554 0.0591125070 H 2.0571520442 -0.0223923944 0.5455778657 H 0.4567331403 0.0924529747 0.5867385289 N -26.0671357064 0.6183551202 10.7999380633 H -25.0965150298 0.8536192381 10.6498799382 H -26.6767922243 1.2678060660 10.2750436435 H -26.2221770874 0.6824215036 11.8085095687 23 # ORCA AIMD Position Step 1067, t=1067.00 fs, E_Pot=-756.29746139 Hartree Al 0.6986425734 0.6891421261 -1.7667838115 O 0.3963166898 2.6166870037 -1.4094626371 H 0.9867350185 3.3460726278 -1.1576943077 H -0.5028168601 2.8430642287 -1.1014911155 O 2.5929543884 1.1522197912 -2.1069453716 H 2.8313745329 1.3867174345 -3.0266319998 H 3.3753854510 1.3473517222 -1.5440985144 O -0.9032304246 0.2345423822 -1.3483531710 H -1.8612355466 0.2675869351 -1.5226398892 H -26.1179329978 -0.3641960910 10.5329072707 O 1.1037665882 -1.0997363950 -2.5100977528 H 1.9418790206 -1.6087540539 -2.5810066238 H 0.3842852845 -1.7078346115 -2.2154346532 O 0.6569947578 1.2539141964 -3.7434755603 H 0.5255358158 0.5169801918 -4.3875519873 H 0.1194685043 2.0024275585 -4.0932866308 O 1.2686046535 0.2910890911 0.0568083980 H 2.0680594893 -0.0161782338 0.5470408964 H 0.4691220182 0.1018766068 0.5909081179 N -26.0596636586 0.6175442649 10.8192945286 H -25.1047311164 0.8678825310 10.6695632930 H -26.6588458871 1.2587437319 10.3003072052 H -26.2195878235 0.6953019859 11.8252232249 23 # ORCA AIMD Position Step 1068, t=1068.00 fs, E_Pot=-756.29763214 Hartree Al 0.7065682160 0.6900957603 -1.7706141481 O 0.4017587035 2.6198259178 -1.4128551907 H 0.9966303671 3.3516212699 -1.1536716902 H -0.4979628988 2.8320015881 -1.1079839672 O 2.5979846400 1.1512760641 -2.1095389430 H 2.8224682965 1.3994449072 -3.0359934812 H 3.3828236828 1.3473414095 -1.5468550768 O -0.8984983306 0.2350424508 -1.3484244194 H -1.8504969094 0.2663787752 -1.5302296930 H -26.0810877089 -0.3818757851 10.5327927103 O 1.1062814796 -1.1037313548 -2.5130083470 H 1.9478123142 -1.6144692200 -2.5984315475 H 0.3911741145 -1.7123791115 -2.2126912178 O 0.6631573124 1.2548262663 -3.7454634892 H 0.5348395069 0.5177493529 -4.3887126154 H 0.1201222783 1.9997919137 -4.0849115111 O 1.2745510176 0.2911083725 0.0545350146 H 2.0762791299 -0.0093262365 0.5471372590 H 0.4792416792 0.1101084910 0.5969833442 N -26.0521661975 0.6164224334 10.8389280486 H -25.0955930340 0.8890941161 10.6857001767 H -26.6438553696 1.2520672777 10.3210249455 H -26.2184723282 0.7085026495 11.8490950018 23 # ORCA AIMD Position Step 1069, t=1069.00 fs, E_Pot=-756.29783659 Hartree Al 0.7144173993 0.6911248640 -1.7745263459 O 0.4073709113 2.6228009662 -1.4163731897 H 1.0073655033 3.3583597023 -1.1492035205 H -0.4971394749 2.8220340209 -1.1124596446 O 2.6032367069 1.1503885519 -2.1121418891 H 2.8136855878 1.4125894667 -3.0446203129 H 3.3886301064 1.3466477164 -1.5501875064 O -0.8936150132 0.2355669249 -1.3485047097 H -1.8380749187 0.2651194753 -1.5383837916 H -26.0478778808 -0.3976845415 10.5328944684 O 1.1088832563 -1.1077297461 -2.5158213604 H 1.9513876263 -1.6192088594 -2.6155121611 H 0.3978445856 -1.7177660720 -2.2111097340 O 0.6692314043 1.2554870919 -3.7474717323 H 0.5439858597 0.5191338638 -4.3894726836 H 0.1207226505 1.9982891243 -4.0757110534 O 1.2807716296 0.2911241655 0.0523093664 H 2.0815654046 -0.0017398866 0.5455838803 H 0.4868921062 0.1171366873 0.6048629966 N -26.0442429931 0.6145211186 10.8588680205 H -25.0724727004 0.9163484241 10.6994473169 H -26.6345564540 1.2494499837 10.3349748560 H -26.2182340634 0.7205636200 11.8775220301 23 # ORCA AIMD Position Step 1070, t=1070.00 fs, E_Pot=-756.29714345 Hartree Al 0.7221607862 0.6922089742 -1.7784950294 O 0.4132599630 2.6257322883 -1.4199699037 H 1.0162734759 3.3637956086 -1.1450612898 H -0.4995335552 2.8135043670 -1.1149011095 O 2.6087143514 1.1495941408 -2.1149055434 H 2.8049410604 1.4255085763 -3.0499060772 H 3.3929025950 1.3453309148 -1.5544409724 O -0.8883559508 0.2361351504 -1.3485730451 H -1.8268980647 0.2638717218 -1.5476764666 H -26.0185160089 -0.4056927410 10.5360250874 O 1.1116439163 -1.1117379916 -2.5185519680 H 1.9516913492 -1.6224223273 -2.6320238339 H 0.4040888730 -1.7241279778 -2.2105825826 O 0.6752668878 1.2558848430 -3.7494258393 H 0.5527071945 0.5207415663 -4.3904460489 H 0.1206651117 1.9985744337 -4.0663393495 O 1.2871350553 0.2911418832 0.0501571313 H 2.0849503133 0.0062211730 0.5428451438 H 0.4931228525 0.1232492690 0.6135207614 N -26.0352932978 0.6118055077 10.8790392535 H -25.0446985265 0.9465315987 10.7128940735 H -26.6309472268 1.2499861159 10.3423820817 H -26.2179088046 0.7300608614 11.9062876138 23 # ORCA AIMD Position Step 1071, t=1071.00 fs, E_Pot=-756.29600361 Hartree Al 0.7297771747 0.6933289790 -1.7824981619 O 0.4193761985 2.6287185974 -1.4235774754 H 1.0214667882 3.3662730592 -1.1417632352 H -0.5025399421 2.8062995477 -1.1159224566 O 2.6143640139 1.1489008570 -2.1179359723 H 2.7964337410 1.4378504186 -3.0505420468 H 3.3964103250 1.3436164401 -1.5594137736 O -0.8825576818 0.2367665637 -1.3486132809 H -1.8190129817 0.2626629141 -1.5585684587 H -25.9930810301 -0.4030045637 10.5440596186 O 1.1145449153 -1.1157346677 -2.5212019746 H 1.9491212740 -1.6242986548 -2.6479180922 H 0.4098911901 -1.7313572853 -2.2110819233 O 0.6812879404 1.2560553958 -3.7512663696 H 0.5607207790 0.5221564133 -4.3922981184 H 0.1198431742 2.0005912569 -4.0571616548 O 1.2934195436 0.2911780399 0.0480984020 H 2.0883572157 0.0139091772 0.5399200834 H 0.4996091549 0.1288606044 0.6214364069 N -26.0248900649 0.6086554593 10.8992634940 H -25.0217876308 0.9759370649 10.7281009833 H -26.6304218403 1.2503978455 10.3458773586 H -26.2165427190 0.7358031683 11.9313865847 23 # ORCA AIMD Position Step 1072, t=1072.00 fs, E_Pot=-756.29552073 Hartree Al 0.7372507648 0.6944658434 -1.7865175565 O 0.4255562859 2.6317799781 -1.4271463481 H 1.0224459513 3.3656187121 -1.1393238502 H -0.5030758293 2.8001170920 -1.1163665176 O 2.6200914367 1.1482824698 -2.1212531901 H 2.7886629541 1.4497290856 -3.0469544932 H 3.4002920073 1.3418133281 -1.5645492357 O -0.8761974106 0.2374814859 -1.3486320409 H -1.8143503629 0.2614648393 -1.5711084944 H -25.9714153780 -0.3901513610 10.5576687921 O 1.1174875909 -1.1196736196 -2.5237568662 H 1.9452267054 -1.6256794298 -2.6633565883 H 0.4154057448 -1.7391230318 -2.2126529951 O 0.6872840713 1.2560683812 -3.7529643127 H 0.5677841310 0.5231946564 -4.3954936525 H 0.1187029750 2.0035387110 -4.0482506416 O 1.2994194007 0.2912540439 0.0461398639 H 2.0937504220 0.0206914588 0.5378466612 H 0.5077749544 0.1343031612 0.6272476410 N -26.0128981100 0.6056689054 10.9193211265 H -25.0100020131 1.0015366527 10.7464959068 H -26.6294120982 1.2467465378 10.3491108479 H -26.2134901607 0.7369767890 11.9503172297 23 # ORCA AIMD Position Step 1073, t=1073.00 fs, E_Pot=-756.29609383 Hartree Al 0.7445687144 0.6956004084 -1.7905375000 O 0.4315986853 2.6348372844 -1.4306714805 H 1.0201636883 3.3631834498 -1.1372105332 H -0.4989299305 2.7947148693 -1.1168840785 O 2.6257943038 1.1476855574 -2.1247776472 H 2.7823274224 1.4617358597 -3.0411429370 H 3.4055784382 1.3401935291 -1.5692671739 O -0.8693959389 0.2382980450 -1.3486612423 H -1.8108232258 0.2602128861 -1.5848651227 H -25.9530546911 -0.3709772997 10.5762113322 O 1.1203362655 -1.1234960832 -2.5261900807 H 1.9420774826 -1.6276946260 -2.6786440106 H 0.4208530441 -1.7469822253 -2.2153658227 O 0.6932160337 1.2559957186 -3.7545223313 H 0.5737375269 0.5240634391 -4.4001139598 H 0.1180201114 2.0062080883 -4.0395258196 O 1.3050410130 0.2913841431 0.0442807353 H 2.1021551312 0.0262670141 0.5371209204 H 0.5181486610 0.1396914783 0.6302740923 N -25.9994166709 0.6034884554 10.9390165129 H -25.0115659873 1.0215275419 10.7687094120 H -26.6250230269 1.2360953144 10.3552862592 H -26.2085821914 0.7332354122 11.9626471343 23 # ORCA AIMD Position Step 1074, t=1074.00 fs, E_Pot=-756.29708296 Hartree Al 0.7517150536 0.6967107017 -1.7945417071 O 0.4373433233 2.6377361096 -1.4341996868 H 1.0166204682 3.3613518329 -1.1344980761 H -0.4896614153 2.7900317566 -1.1176434394 O 2.6314016165 1.1470491888 -2.1283569801 H 2.7781383582 1.4747406197 -3.0358802755 H 3.4127090993 1.3388723510 -1.5733145738 O -0.8623395234 0.2392326707 -1.3487491916 H -1.8054622080 0.2588417641 -1.5991112782 H -25.9371856272 -0.3520180131 10.5978336906 O 1.1229868389 -1.1271544617 -2.5284780214 H 1.9413192489 -1.6312090728 -2.6940659261 H 0.4263588090 -1.7545459672 -2.2192314774 O 0.6990369937 1.2558811822 -3.7559648081 H 0.5785213780 0.5253162216 -4.4058489910 H 0.1185126995 2.0075215108 -4.0309424824 O 1.3103533969 0.2915680436 0.0425195563 H 2.1131022674 0.0308189130 0.5373728259 H 0.5300873014 0.1448810846 0.6307659546 N -25.9847141288 0.6026658223 10.9582220802 H -25.0246541847 1.0356380088 10.7945600652 H -26.6159947336 1.2174213186 10.3662386404 H -26.2022056332 0.7247463033 11.9701393576 23 # ORCA AIMD Position Step 1075, t=1075.00 fs, E_Pot=-756.29756236 Hartree Al 0.7586763783 0.6977730936 -1.7985147869 O 0.4427434024 2.6403154073 -1.4378112667 H 1.0139576009 3.3624620685 -1.1302736034 H -0.4768002844 2.7861990118 -1.1182462975 O 2.6369022571 1.1463325944 -2.1318402100 H 2.7765851829 1.4894819502 -3.0334323226 H 3.4213745492 1.3377734502 -1.5768879714 O -0.8551751420 0.2402984588 -1.3489380342 H -1.7960405501 0.2573152390 -1.6132007025 H -25.9226950008 -0.3405020597 10.6201549020 O 1.1254268406 -1.1306376356 -2.5306169187 H 1.9433247631 -1.6363226189 -2.7096944703 H 0.4318586431 -1.7616147727 -2.2241578438 O 0.7047160251 1.2557257976 -3.7573210099 H 0.5821705439 0.5276340115 -4.4121526827 H 0.1205188756 2.0069777054 -4.0226111893 O 1.3155583580 0.2917949974 0.0408489915 H 2.1249061608 0.0348922630 0.5375492589 H 0.5420203843 0.1495328611 0.6297742750 N -25.9691889243 0.6034870825 10.9768955385 H -25.0434923270 1.0453944887 10.8230946862 H -26.6030554670 1.1918321195 10.3820458746 H -26.1952535500 0.7121335907 11.9763477819 23 # ORCA AIMD Position Step 1076, t=1076.00 fs, E_Pot=-756.29723719 Hartree Al 0.7654468520 0.6987642490 -1.8024428352 O 0.4479001699 2.6424899721 -1.4415825998 H 1.0134375116 3.3675929971 -1.1241398238 H -0.4633191796 2.7834496917 -1.1178628299 O 2.6423473193 1.1455408941 -2.1351597575 H 2.7777736291 1.5061117665 -3.0343836994 H 3.4306755790 1.3366633137 -1.5805341235 O -0.8479437703 0.2415056019 -1.3492464021 H -1.7820370692 0.2556315297 -1.6268683940 H -25.9083194042 -0.3410877359 10.6415010404 O 1.1277454084 -1.1339767706 -2.5326302639 H 1.9470503107 -1.6422869073 -2.7253026255 H 0.4371045657 -1.7682085499 -2.2299504934 O 0.7102524790 1.2554944127 -3.7586106786 H 0.5847834218 0.5315279916 -4.4184942495 H 0.1238513777 2.0048408143 -4.0148105043 O 1.3208985690 0.2920549227 0.0392482413 H 2.1355647530 0.0390894232 0.5364700975 H 0.5520709638 0.1532445902 0.6286917442 N -25.9533301656 0.6057670391 10.9950731663 H -25.0589641909 1.0541691109 10.8527456485 H -26.5888218658 1.1622834260 10.4010390138 H -26.1888870172 0.6963038915 11.9855126160 23 # ORCA AIMD Position Step 1077, t=1077.00 fs, E_Pot=-756.29693815 Hartree Al 0.7720295297 0.6996618813 -1.8063128249 O 0.4530236223 2.6443025260 -1.4455443923 H 1.0148774762 3.3758909471 -1.1165317136 H -0.4524284748 2.7819578971 -1.1155925736 O 2.6478237685 1.1447316954 -2.1383704677 H 2.7814167640 1.5239814782 -3.0373368822 H 3.4395622812 1.3352558189 -1.5848359542 O -0.8405679366 0.2428623807 -1.3496610652 H -1.7648276912 0.2538067620 -1.6403665127 H -25.8928164746 -0.3531480250 10.6619311181 O 1.1300893005 -1.1372273975 -2.5345605976 H 1.9506368671 -1.6478699729 -2.7404404562 H 0.4417628712 -1.7744835936 -2.2363663839 O 0.7156740264 1.2551371283 -3.7598349782 H 0.5864826008 0.5370986732 -4.4245835105 H 0.1278757542 2.0020335884 -4.0079170550 O 1.3265434921 0.2923462743 0.0376895502 H 2.1437048627 0.0437787473 0.5333997136 H 0.5589366158 0.1557178272 0.6285540777 N -25.9375891644 0.6087953078 11.0128582787 H -25.0612424474 1.0661769599 10.8818262767 H -26.5772187230 1.1328590880 10.4202152203 H -26.1840700775 0.6782025051 12.0008275708 23 # ORCA AIMD Position Step 1078, t=1078.00 fs, E_Pot=-756.29770537 Hartree Al 0.7784330540 0.7004483149 -1.8101119221 O 0.4583106049 2.6459057062 -1.4496552263 H 1.0169700378 3.3849945784 -1.1085814755 H -0.4459947005 2.7816446798 -1.1109986842 O 2.6534147824 1.1439936367 -2.1416148922 H 2.7869774704 1.5418730006 -3.0397699213 H 3.4472915670 1.3333182752 -1.5900820630 O -0.8328968093 0.2443740971 -1.3501404265 H -1.7470944282 0.2518528845 -1.6543728489 H -25.8750797847 -0.3713330350 10.6829626374 O 1.1325929291 -1.1404396474 -2.5364511325 H 1.9523774683 -1.6519435144 -2.7546373741 H 0.4455400794 -1.7805997603 -2.2431743446 O 0.7210164965 1.2546165873 -3.7609780495 H 0.5873915145 0.5439857257 -4.4304496175 H 0.1318158174 1.9997356336 -4.0022651439 O 1.3325088226 0.2926777238 0.0361525979 H 2.1491443919 0.0489396586 0.5283757108 H 0.5625578790 0.1568748235 0.6294874639 N -25.9221483083 0.6116673828 11.0304018803 H -25.0450041836 1.0839387774 10.9093557645 H -26.5720117702 1.1074128699 10.4364291947 H -26.1810446125 0.6586737722 12.0227987574 23 # ORCA AIMD Position Step 1079, t=1079.00 fs, E_Pot=-756.29884650 Hartree Al 0.7846648577 0.7011081024 -1.8138253494 O 0.4638240243 2.6474948112 -1.4538074073 H 1.0181975150 3.3922227065 -1.1016170819 H -0.4435736893 2.7820593447 -1.1044843100 O 2.6591678338 1.1434126376 -2.1450522962 H 2.7938625432 1.5584898136 -3.0393068298 H 3.4536820042 1.3307227765 -1.5960928574 O -0.8247907756 0.2460445621 -1.3506365221 H -1.7315107878 0.2497558750 -1.6696301390 H -25.8542360256 -0.3887032411 10.7063733548 O 1.1353222438 -1.1436365887 -2.5383272710 H 1.9514635648 -1.6539415780 -2.7676103817 H 0.4483146501 -1.7865707238 -2.2502120410 O 0.7262987666 1.2539330269 -3.7620184103 H 0.5876270032 0.5514663851 -4.4363897437 H 0.1351242648 1.9988919436 -3.9980081384 O 1.3386456926 0.2930675366 0.0346281415 H 2.1529638639 0.0541653382 0.5222350006 H 0.5641791850 0.1568649355 0.6306309347 N -25.9068065729 0.6137789533 11.0478382295 H -25.0133376017 1.1060671750 10.9355106077 H -26.5747422665 1.0879926256 10.4481442316 H -26.1791244298 0.6385179242 12.0489625210 23 # ORCA AIMD Position Step 1080, t=1080.00 fs, E_Pot=-756.29890922 Hartree Al 0.7907384848 0.7016306881 -1.8174411273 O 0.4694607425 2.6492292172 -1.4578656916 H 1.0176922336 3.3957352606 -1.0966260610 H -0.4427073471 2.7824561917 -1.0972365163 O 2.6650853253 1.1430396848 -2.1487910385 H 2.8015989471 1.5729758331 -3.0348084315 H 3.4591232818 1.3274482422 -1.6022371899 O -0.8162175256 0.2478736076 -1.3511227864 H -1.7192781581 0.2474800555 -1.6864626186 H -25.8297159102 -0.3996664812 10.7332148614 O 1.1382502793 -1.1468060703 -2.5401864758 H 1.9483227843 -1.6540777093 -2.7794080277 H 0.4502073484 -1.7921963215 -2.2574223207 O 0.7315059814 1.2531340881 -3.7629465090 H 0.5873120738 0.5587029049 -4.4427835766 H 0.1377871984 1.9998020372 -3.9950259677 O 1.3447154485 0.2935404027 0.0331067210 H 2.1570098387 0.0588312800 0.5162940405 H 0.5656994317 0.1559507387 0.6306453280 N -25.8912067532 0.6150243578 11.0652218777 H -24.9755462507 1.1281143906 10.9611467264 H -26.5833172484 1.0740406129 10.4566681869 H -26.1769581646 0.6186198717 12.0751384945 23 # ORCA AIMD Position Step 1081, t=1081.00 fs, E_Pot=-756.29796149 Hartree Al 0.7966755299 0.7020102055 -1.8209542406 O 0.4750196490 2.6511824613 -1.4617199514 H 1.0156357300 3.3951284491 -1.0939443820 H -0.4403449027 2.7820277936 -1.0907228733 O 2.6711379489 1.1428757786 -2.1528525819 H 2.8099252947 1.5852250993 -3.0268009836 H 3.4643608095 1.3235230388 -1.6076198251 O -0.8072829785 0.2498575951 -1.3516142043 H -1.7094889783 0.2449877731 -1.7044771152 H -25.8012264748 -0.4013000741 10.7634954557 O 1.1412746540 -1.1499048754 -2.5420020054 H 1.9444484826 -1.6532532076 -2.7904222520 H 0.4515088914 -1.7971414307 -2.2648204157 O 0.7365890451 1.2522984030 -3.7637793463 H 0.5866105024 0.5650703559 -4.4498291060 H 0.1403681573 2.0020444161 -3.9929489769 O 1.3505052904 0.2941204546 0.0315697238 H 2.1630082749 0.0623657126 0.5117989551 H 0.5688011138 0.1543579397 0.6283974649 N -25.8751231847 0.6156227612 11.0825421457 H -24.9414311270 1.1454078124 10.9870423834 H -26.5929568256 1.0632794413 10.4653521613 H -26.1730755050 0.5999613841 12.0973384613 23 # ORCA AIMD Position Step 1082, t=1082.00 fs, E_Pot=-756.29725250 Hartree Al 0.8025032034 0.7022426608 -1.8243662339 O 0.4802919439 2.6533230532 -1.4653262113 H 1.0132752642 3.3915212035 -1.0931725211 H -0.4343165106 2.7801415828 -1.0861040017 O 2.6772872595 1.1428755007 -2.1571618797 H 2.8188126800 1.5959116716 -3.0173096044 H 3.4700947486 1.3189427209 -1.6113943516 O -0.7981893988 0.2519898978 -1.3521626314 H -1.6997232236 0.2422648045 -1.7226658592 H -25.7686633182 -0.3936846499 10.7961982704 O 1.1442646034 -1.1528722350 -2.5437360550 H 1.9417824969 -1.6526865346 -2.8012370793 H 0.4525424383 -1.8010801556 -2.2724330049 O 0.7414780551 1.2515045760 -3.7645638869 H 0.5857523992 0.5703612635 -4.4573547874 H 0.1437564766 2.0047672233 -3.9912922729 O 1.3559313847 0.2948217403 0.0299944771 H 2.1716010451 0.0645196515 0.5093462860 H 0.5742648295 0.1521583241 0.6234811702 N -25.8585308284 0.6159053161 11.0997779921 H -24.9177753227 1.1549199264 11.0135701282 H -26.5984001735 1.0532163212 10.4777365807 H -26.1663608153 0.5835388417 12.1131338385 23 # ORCA AIMD Position Step 1083, t=1083.00 fs, E_Pot=-756.29757913 Hartree Al 0.8082528847 0.7023264953 -1.8276826416 O 0.4851322953 2.6555314108 -1.4687155605 H 1.0125377903 3.3870885657 -1.0933689932 H -0.4241599135 2.7764949132 -1.0838595643 O 2.6835086076 1.1429677984 -2.1615704641 H 2.8283975397 1.6062041450 -3.0091436251 H 3.4765998071 1.3136163497 -1.6130657880 O -0.7891509997 0.2542589286 -1.3528268629 H -1.6875097025 0.2393312897 -1.7398748338 H -25.7320223266 -0.3797495176 10.8294413006 O 1.1471234617 -1.1556520160 -2.5453599251 H 1.9418093529 -1.6533591195 -2.8123337863 H 0.4535286744 -1.8038497659 -2.2802381790 O 0.7461026189 1.2508024522 -3.7653668170 H 0.5850330936 0.5747756975 -4.4648081169 H 0.1487767956 2.0071543787 -3.9896214485 O 1.3610780621 0.2956435025 0.0283603549 H 2.1819060800 0.0654761522 0.5086254386 H 0.5817012343 0.1492243558 0.6164124502 N -25.8415418510 0.6162005574 11.1169313302 H -24.9074638181 1.1558118990 11.0406968752 H -26.5957132190 1.0421633189 10.4960916522 H -26.1563319586 0.5702411929 12.1222562281 23 # ORCA AIMD Position Step 1084, t=1084.00 fs, E_Pot=-756.29848665 Hartree Al 0.8139525354 0.7022611106 -1.8309085451 O 0.4895149428 2.6576582104 -1.4719761226 H 1.0152812342 3.3840965364 -1.0934871229 H -0.4113136167 2.7711445113 -1.0836156598 O 2.6898070464 1.1430921265 -2.1659218567 H 2.8388336554 1.6171950901 -3.0046494755 H 3.4835473441 1.3073504888 -1.6126646946 O -0.7803146259 0.2566529328 -1.3536420647 H -1.6715034407 0.2362053312 -1.7553281125 H -25.6913147373 -0.3645954419 10.8608172051 O 1.1498432841 -1.1582165723 -2.5468716638 H 1.9447661433 -1.6555284844 -2.8238251735 H 0.4544845392 -1.8055476357 -2.2881376011 O 0.7504146827 1.2501985291 -3.7662544108 H 0.5847565343 0.5787310486 -4.4714632070 H 0.1558372539 2.0088542990 -3.9876814847 O 1.3661566555 0.2965762391 0.0266459806 H 2.1919610674 0.0657259741 0.5086697563 H 0.5897165261 0.1452475989 0.6084512242 N -25.8243487368 0.6167583530 11.1340276816 H -24.9093963351 1.1495944182 11.0680739894 H -26.5832704840 1.0296180566 10.5207173914 H -26.1432817568 0.5606905962 12.1266980031 23 # ORCA AIMD Position Step 1085, t=1085.00 fs, E_Pot=-756.29873323 Hartree Al 0.8196318821 0.7020479593 -1.8340492665 O 0.4935578388 2.6595988848 -1.4752087844 H 1.0224329447 3.3837640133 -1.0929536702 H -0.3986206291 2.7644743800 -1.0842886401 O 2.6962204324 1.1432355278 -2.1701281663 H 2.8501111518 1.6292136352 -3.0045862139 H 3.4901839145 1.2999434274 -1.6106708669 O -0.7717179309 0.2591603316 -1.3546011244 H -1.6521673102 0.2328835868 -1.7689356166 H -25.6466588539 -0.3537109527 10.8880404507 O 1.1525108937 -1.1605746534 -2.5483037035 H 1.9495107881 -1.6586371582 -2.8353326701 H 0.4552599384 -1.8065039456 -2.2959704506 O 0.7544012096 1.2496626689 -3.7672713517 H 0.5851808675 0.5825864333 -4.4766936147 H 0.1648043700 2.0101368667 -3.9854518644 O 1.3714016438 0.2976114658 0.0248247505 H 2.1997287232 0.0657870535 0.5084254316 H 0.5965849181 0.1398696996 0.6010663187 N -25.8071943464 0.6176262702 11.1511151269 H -24.9185434736 1.1401473419 11.0951291612 H -26.5620508723 1.0162939453 10.5498212113 H -26.1281697154 0.5551250832 12.1302157853 23 # ORCA AIMD Position Step 1086, t=1086.00 fs, E_Pot=-756.29769407 Hartree Al 0.8253259334 0.7016927870 -1.8371114967 O 0.4974871719 2.6613433802 -1.4784826226 H 1.0334647853 3.3856115403 -1.0920054346 H -0.3891675666 2.7570400187 -1.0845114746 O 2.7028066004 1.1434437033 -2.1742098686 H 2.8619915934 1.6415753700 -3.0077682852 H 3.4956751362 1.2912569534 -1.6077914646 O -0.7632957534 0.2617734542 -1.3556513817 H -1.6315494457 0.2293032585 -1.7813538124 H -25.5985278946 -0.3504542547 10.9097463296 O 1.1552648970 -1.1627593796 -2.5497087726 H 1.9541300583 -1.6616713599 -2.8461812362 H 0.4556474836 -1.8071491600 -2.3035738664 O 0.7580874090 1.2491461187 -3.7684279643 H 0.5864415854 0.5864327629 -4.4802382425 H 0.1750806860 2.0118106050 -3.9831096780 O 1.3769639610 0.2987470050 0.0228730427 H 2.2040265310 0.0659643841 0.5072644853 H 0.6010803881 0.1328390339 0.5952644326 N -25.7903247233 0.6185091704 11.1682724109 H -24.9265524668 1.1334104706 11.1212149156 H -26.5355223463 1.0039258992 10.5797474974 H -26.1123198370 0.5533311651 12.1372715564 23 # ORCA AIMD Position Step 1087, t=1087.00 fs, E_Pot=-756.29662047 Hartree Al 0.8310688609 0.7012038705 -1.8401017061 O 0.5015317261 2.6629680859 -1.4818059159 H 1.0466251088 3.3878145086 -1.0915217120 H -0.3847977925 2.7493649510 -1.0832809396 O 2.7096162368 1.1437970619 -2.1782717910 H 2.8740954093 1.6529010305 -3.0117753261 H 3.4995041296 1.2812851927 -1.6046564513 O -0.7549307940 0.2644910749 -1.3567198298 H -1.6123249914 0.2253432384 -1.7936227506 H -25.5481160966 -0.3542441963 10.9259822622 O 1.1582297756 -1.1648058465 -2.5511373566 H 1.9568793893 -1.6637172125 -2.8557241852 H 0.4555210577 -1.8078334353 -2.3108319261 O 0.7615233463 1.2486073493 -3.7696993086 H 0.5885176645 0.5900217863 -4.4823109808 H 0.1858812422 2.0148820997 -3.9809384068 O 1.3828391296 0.2999856983 0.0207840112 H 2.2050335716 0.0662150335 0.5052691668 H 0.6031602966 0.1241719421 0.5910556218 N -25.7738558519 0.6187818111 11.1856303010 H -24.9244022309 1.1357550875 11.1458301868 H -26.5089008290 0.9948321898 10.6056746680 H -26.0968845768 0.5547248509 12.1514146861 23 # ORCA AIMD Position Step 1088, t=1088.00 fs, E_Pot=-756.29716788 Hartree Al 0.8369011178 0.7005954839 -1.8430293475 O 0.5057987208 2.6645742107 -1.4851229522 H 1.0597470502 3.3882632228 -1.0924891478 H -0.3849938615 2.7418183276 -1.0805166212 O 2.7166625953 1.1443666583 -2.1824348653 H 2.8860849807 1.6617960893 -3.0141970809 H 3.5016831934 1.2701744266 -1.6016186931 O -0.7465485033 0.2673087436 -1.3577392062 H -1.5966356227 0.2208726510 -1.8066329732 H -25.4974067012 -0.3611221598 10.9379897210 O 1.1614572440 -1.1667313912 -2.5526135413 H 1.9569163729 -1.6643897202 -2.8636286529 H 0.4549938793 -1.8086615688 -2.3177315544 O 0.7647570932 1.2480360544 -3.7710361541 H 0.5912443155 0.5928660888 -4.4835104639 H 0.1965978085 2.0200670560 -3.9791984148 O 1.3888660334 0.3013308246 0.0185702663 H 2.2041943181 0.0661674814 0.5031855684 H 0.6039976436 0.1141999843 0.5874761105 N -25.7575876299 0.6178290164 11.2033503315 H -24.9077561397 1.1506295137 11.1688539246 H -26.4870445497 0.9908897987 10.6233379320 H -26.0822916906 0.5585690807 12.1736356846 23 # ORCA AIMD Position Step 1089, t=1089.00 fs, E_Pot=-756.29855725 Hartree Al 0.8428531714 0.6998848805 -1.8459020472 O 0.5102354412 2.6662256889 -1.4883450513 H 1.0710872859 3.3855720166 -1.0954859278 H -0.3871538313 2.7346110501 -1.0770375044 O 2.7239051978 1.1451783472 -2.1867748132 H 2.8978304327 1.6674586913 -3.0136229747 H 3.5027676066 1.2581903082 -1.5986896368 O -0.7381878573 0.2702155672 -1.3586916469 H -1.5848785786 0.2158296870 -1.8204566551 H -25.4487563132 -0.3660208593 10.9475561781 O 1.1649072408 -1.1685249122 -2.5541268966 H 1.9546156014 -1.6640132971 -2.8700201035 H 0.4543892586 -1.8094822034 -2.3243294549 O 0.7678136186 1.2474636974 -3.7723846562 H 0.5943613455 0.5944626453 -4.4845904701 H 0.2070601681 2.0274096584 -3.9780403321 O 1.3948000187 0.3027825863 0.0162548093 H 2.2036393874 0.0652759383 0.5021152703 H 0.6053555697 0.1034671617 0.5830702914 N -25.7410192416 0.6154494598 11.2215333745 H -24.8801886069 1.1762811689 11.1905486491 H -26.4718171940 0.9923161528 10.6311461106 H -26.0681008383 0.5641320315 12.2019157318 23 # ORCA AIMD Position Step 1090, t=1090.00 fs, E_Pot=-756.29884361 Hartree Al 0.8489514808 0.6990930465 -1.8487298428 O 0.5146784956 2.6679061062 -1.4914019491 H 1.0798943827 3.3796608356 -1.1003914563 H -0.3879012027 2.7279014246 -1.0740567596 O 2.7312610023 1.1461946227 -2.1912824995 H 2.9095170096 1.6700391812 -3.0101889713 H 3.5036307045 1.2456563198 -1.5956592365 O -0.7300056810 0.2731896718 -1.3596160580 H -1.5756190710 0.2102852124 -1.8342160288 H -25.4042347254 -0.3650091000 10.9563773932 O 1.1684663567 -1.1701473112 -2.5556378491 H 1.9514033189 -1.6635175843 -2.8754503534 H 0.4541277675 -1.8099970208 -2.3307124246 O 0.7706892090 1.2469509610 -3.7737075825 H 0.5976000650 0.5945773300 -4.4861377958 H 0.2175733599 2.0361944908 -3.9774849269 O 1.4004385244 0.3043334294 0.0138638603 H 2.2051334509 0.0631076611 0.5029143683 H 0.6086714519 0.0925200973 0.5766113704 N -25.7236595945 0.6119621485 11.2401403995 H -24.8504760702 1.2070537987 11.2113334458 H -26.4606909032 0.9970888084 10.6313632803 H -26.0532989866 0.5707326575 12.2321685028 23 # ORCA AIMD Position Step 1091, t=1091.00 fs, E_Pot=-756.29784934 Hartree Al 0.8552198441 0.6982411901 -1.8515269735 O 0.5189433429 2.6695147818 -1.4942850061 H 1.0865626842 3.3717879395 -1.1063824628 H -0.3846001374 2.7218707154 -1.0725311614 O 2.7386330302 1.1473214066 -2.1958601085 H 2.9216484184 1.6706275112 -3.0054827628 H 3.5051342422 1.2328686737 -1.5923080657 O -0.7222037525 0.2762044885 -1.3605843420 H -1.5665157153 0.2044150706 -1.8465264961 H -25.3650935585 -0.3564041646 10.9656930283 O 1.1720015188 -1.1715453018 -2.5570971185 H 1.9491419428 -1.6640678308 -2.8806810290 H 0.4545378647 -1.8099394159 -2.3369398199 O 0.7733626838 1.2465580093 -3.7749964046 H 0.6007594646 0.5934323975 -4.4883340495 H 0.2287146807 2.0452351394 -3.9774845278 O 1.4057205137 0.3059653874 0.0114285409 H 2.2091912940 0.0596002323 0.5056782204 H 0.6144486957 0.0817070977 0.5675546471 N -25.7052676275 0.6079840081 11.2590238582 H -24.8271342691 1.2367198355 11.2315830618 H -26.4485584364 1.0018783299 10.6287438847 H -26.0368448864 0.5776737386 12.2600185438 23 # ORCA AIMD Position Step 1092, t=1092.00 fs, E_Pot=-756.29695314 Hartree Al 0.8616791036 0.6973475907 -1.8543106300 O 0.5229011579 2.6708939959 -1.4970593534 H 1.0923696998 3.3641154348 -1.1121744266 H -0.3763310040 2.7167535868 -1.0727185832 O 2.7459389262 1.1484357416 -2.2003461948 H 2.9349241243 1.6708528115 -3.0018900960 H 3.5077896166 1.2200549700 -1.5886603264 O -0.7149425934 0.2792356744 -1.3616605257 H -1.5556194520 0.1984169696 -1.8561814412 H -25.3315123405 -0.3410748996 10.9760941424 O 1.1754246133 -1.1726752881 -2.5584713010 H 1.9492380649 -1.6665215106 -2.8863162805 H 0.4557153833 -1.8092199614 -2.3430005429 O 0.7758139693 1.2463156518 -3.7762680585 H 0.6037349650 0.5916814794 -4.4909249399 H 0.2409936543 2.0533675543 -3.9780213409 O 1.4107530513 0.3076519117 0.0089843568 H 2.2148558918 0.0551428554 0.5095999932 H 0.6220443812 0.0710699271 0.5561906352 N -25.6858467122 0.6041954064 11.2780085977 H -24.8154262792 1.2606351865 11.2515532295 H -26.4306007697 1.0034999314 10.6282064394 H -26.0181229107 0.5841967515 12.2822701489 23 # ORCA AIMD Position Step 1093, t=1093.00 fs, E_Pot=-756.29716644 Hartree Al 0.8683438409 0.6964288581 -1.8570975801 O 0.5265352891 2.6718844101 -1.4998401926 H 1.0987817085 3.3588175063 -1.1165100184 H -0.3641552632 2.7128260313 -1.0740378481 O 2.7531301938 1.1494294190 -2.2045750970 H 2.9499909380 1.6721735535 -3.0014942285 H 3.5116159009 1.2073797330 -1.5850999815 O -0.7082867513 0.2822659148 -1.3628656906 H -1.5423158901 0.1924066720 -1.8627040003 H -25.3025555149 -0.3222313014 10.9874576179 O 1.1787384456 -1.1735265726 -2.5597624610 H 1.9519155351 -1.6709767463 -2.8924772631 H 0.4574750029 -1.8079870255 -2.3488024114 O 0.7780400853 1.2462111276 -3.7775489539 H 0.6064906380 0.5901882950 -4.4934050061 H 0.2545737867 2.0598984100 -3.9791770980 O 1.4157550232 0.3093666845 0.0065611062 H 2.2202954525 0.0504150912 0.5133264483 H 0.6298875759 0.0603526846 0.5434783496 N -25.6655544650 0.6012046878 11.2969410443 H -24.8168260338 1.2764556568 11.2713744078 H -26.4041038733 0.9998581009 10.6332295792 H -25.9972004465 0.5894963543 12.2976833791 23 # ORCA AIMD Position Step 1094, t=1094.00 fs, E_Pot=-756.29806111 Hartree Al 0.8752149833 0.6954998870 -1.8598994339 O 0.5299729418 2.6723937657 -1.5027479742 H 1.1065768788 3.3570464002 -1.1187235069 H -0.3507809429 2.7103577038 -1.0751971664 O 2.7602005997 1.1502541218 -2.2084536599 H 2.9671274664 1.6751072987 -3.0049283132 H 3.5162722907 1.1949923015 -1.5822721475 O -0.7021878590 0.2852878426 -1.3641686749 H -1.5275772777 0.1863625936 -1.8665185199 H -25.2764069223 -0.3045932677 10.9990998872 O 1.1820363280 -1.1741290557 -2.5610107002 H 1.9561282448 -1.6767041078 -2.8987306997 H 0.4594172976 -1.8065722615 -2.3541892779 O 0.7800643893 1.2461929660 -3.7788549791 H 0.6090071590 0.5897214674 -4.4953115276 H 0.2691505956 2.0648317967 -3.9811515506 O 1.4209490072 0.3110910737 0.0041727318 H 2.2238234588 0.0460827541 0.5155850167 H 0.6361333867 0.0491819981 0.5305749132 N -25.6446325570 0.5994424269 11.3156999742 H -24.8291908441 1.2843560992 11.2910621241 H -26.3691357320 0.9903181312 10.6451329096 H -25.9749139192 0.5927705814 12.3072166578 23 # ORCA AIMD Position Step 1095, t=1095.00 fs, E_Pot=-756.29824671 Hartree Al 0.8822869050 0.6945749199 -1.8627242235 O 0.5334493472 2.6724349490 -1.5058618806 H 1.1153556857 3.3583892802 -1.1190422044 H -0.3394803200 2.7095389134 -1.0746586789 O 2.7671819109 1.1509405104 -2.2120032352 H 2.9860896554 1.6789350315 -3.0109615356 H 3.5213021341 1.1830194589 -1.5808532767 O -0.6965131482 0.2883049781 -1.3654922988 H -1.5135794686 0.1800948424 -1.8688106448 H -25.2509206719 -0.2927776588 11.0102247839 O 1.1854523136 -1.1745415671 -2.5622741253 H 1.9601483577 -1.6825107143 -2.9043329539 H 0.4611368938 -1.8053051876 -2.3590183872 O 0.7819329551 1.2461913509 -3.7801782687 H 0.6112296448 0.5906842450 -4.4964855863 H 0.2840699960 2.0688138798 -3.9842161787 O 1.4264591681 0.3128166041 0.0018203111 H 2.2246886893 0.0425267678 0.5157028476 H 0.6395052152 0.0373018862 0.5182425094 N -25.6233470025 0.5990244419 11.3342025855 H -24.8470439449 1.2872286938 11.3105511002 H -26.3285503371 0.9757181324 10.6628719814 H -25.9527736229 0.5932996819 12.3137513939 23 # ORCA AIMD Position Step 1096, t=1096.00 fs, E_Pot=-756.29701136 Hartree Al 0.8895498393 0.6936689566 -1.8655770173 O 0.5372010188 2.6721096373 -1.5091859523 H 1.1237372458 3.3611643057 -1.1184266073 H -0.3325213558 2.7104124199 -1.0713871249 O 2.7741270915 1.1515716537 -2.2153362860 H 3.0062050333 1.6821228878 -3.0171825468 H 3.5264128431 1.1715699222 -1.5812930406 O -0.6911054467 0.2913266788 -1.3667505816 H -1.5026775361 0.1733440498 -1.8709403868 H -25.2244485413 -0.2892990009 11.0206056891 O 1.1890972733 -1.1748291989 -2.5636036905 H 1.9624432066 -1.6872920433 -2.9086048493 H 0.4624100291 -1.8043371471 -2.3632078122 O 0.7837040969 1.2461463492 -3.7814868017 H 0.6130449919 0.5929900796 -4.4971965923 H 0.2985635995 2.0728106227 -3.9886202219 O 1.4322567706 0.3145380425 -0.0005008889 H 2.2234010753 0.0397092403 0.5138402492 H 0.6399069182 0.0248212034 0.5064585300 N -25.6019114721 0.5996305967 11.3524199019 H -24.8622572804 1.2905053468 11.3297492525 H -26.2876153584 0.9581642067 10.6831419778 H -25.9326376216 0.5905098043 12.3212533754 23 # ORCA AIMD Position Step 1097, t=1097.00 fs, E_Pot=-756.29570566 Hartree Al 0.8969919786 0.6927974628 -1.8684615842 O 0.5413390167 2.6715527894 -1.5126420861 H 1.1301452461 3.3633582495 -1.1180518217 H -0.3299092384 2.7128118393 -1.0654959358 O 2.7810852617 1.1522351485 -2.2185911649 H 3.0266599534 1.6831171361 -3.0212199233 H 3.5316326502 1.1607065705 -1.5836506892 O -0.6858631678 0.2943579848 -1.3678946699 H -1.4961556796 0.1659474676 -1.8736902720 H -25.1964375679 -0.2933490329 11.0310435313 O 1.1930106765 -1.1750415233 -2.5650220531 H 1.9623621389 -1.6904837184 -2.9112466985 H 0.4633030562 -1.8035355933 -2.3667632425 O 0.7854288035 1.2460339282 -3.7827364510 H 0.6142986376 0.5961401136 -4.4980636460 H 0.3120630993 2.0776196612 -3.9944769683 O 1.4381722956 0.3162492461 -0.0027998942 H 2.2215448997 0.0371950360 0.5109075029 H 0.6384503899 0.0122641796 0.4944499736 N -25.5803951116 0.6005799724 11.3703929530 H -24.8664054318 1.3004676015 11.3486274024 H -26.2528094678 0.9403962273 10.7012184553 H -25.9161192119 0.5840308379 12.3332483237 23 # ORCA AIMD Position Step 1098, t=1098.00 fs, E_Pot=-756.29625041 Hartree Al 0.9045949214 0.6919756190 -1.8713799900 O 0.5457995856 2.6708763128 -1.5160972473 H 1.1336018767 3.3635484269 -1.1187940592 H -0.3294408447 2.7163488966 -1.0582903815 O 2.7880796574 1.1529818640 -2.2218654136 H 3.0467881137 1.6810232168 -3.0217699427 H 3.5372895515 1.1504289134 -1.5875911959 O -0.6807912046 0.2973882262 -1.3689412056 H -1.4934932095 0.1579985552 -1.8767896004 H -25.1673388700 -0.3014476101 11.0431330288 O 1.1971456422 -1.1751977632 -2.5665156610 H 1.9603925012 -1.6922492252 -2.9124652924 H 0.4641253692 -1.8025249967 -2.3697566113 O 0.7871328749 1.2458771469 -3.7838912685 H 0.6148454648 0.5994665928 -4.4998014809 H 0.3244130011 2.0834505826 -4.0016724225 O 1.4439720229 0.3179415093 -0.0050912199 H 2.2211090248 0.0343503790 0.5081609948 H 0.6368585997 0.0003935513 0.4811521912 N -25.5586737110 0.6012236526 11.3881959755 H -24.8549094348 1.3205488837 11.3673107645 H -26.2293300081 0.9246005355 10.7131022985 H -25.9039075094 0.5737774493 12.3511432123 23 # ORCA AIMD Position Step 1099, t=1099.00 fs, E_Pot=-756.29796638 Hartree Al 0.9123291272 0.6912183804 -1.8743313451 O 0.5503914692 2.6701345182 -1.5194140818 H 1.1341581581 3.3614067380 -1.1209496507 H -0.3279593338 2.7204710424 -1.0516900203 O 2.7950990064 1.1538055778 -2.2251733468 H 3.0662524783 1.6759336359 -3.0190803901 H 3.5438350268 1.1406727464 -1.5925246722 O -0.6759858033 0.3003873182 -1.3699595657 H -1.4927013888 0.1498679490 -1.8790982591 H -25.1380499053 -0.3092584381 11.0585603412 O 1.2013870224 -1.1752820428 -2.5680406296 H 1.9579758669 -1.6933877715 -2.9129021060 H 0.4652675359 -1.8008464186 -2.3722782090 O 0.7888102497 1.2457345890 -3.7849439902 H 0.6146164044 0.6024344303 -4.5028945203 H 0.3358762505 2.0898052107 -4.0098397014 O 1.4494619473 0.3196004583 -0.0073881734 H 2.2235425644 0.0306695732 0.5065979972 H 0.6366778983 -0.0100771762 0.4657656494 N -25.5365231361 0.6013678836 11.4058312907 H -24.8298302094 1.3483455453 11.3860813096 H -26.2182545671 0.9112419122 10.7181943398 H -25.8953876332 0.5600461168 12.3734465718 23 # ORCA AIMD Position Step 1100, t=1100.00 fs, E_Pot=-756.29869725 Hartree Al 0.9201539848 0.6905390338 -1.8773125538 O 0.5548953348 2.6693144231 -1.5225060147 H 1.1329138354 3.3577468268 -1.1241992169 H -0.3229344214 2.7245701955 -1.0473972557 O 2.8021093279 1.1546461527 -2.2284376374 H 3.0851388936 1.6688945144 -3.0148996973 H 3.5516195450 1.1312992052 -1.5978182970 O -0.6715590213 0.3033190593 -1.3710335464 H -1.4913999498 0.1420368304 -1.8792636365 H -25.1092940096 -0.3133197001 11.0784398066 O 1.2056054424 -1.1752531788 -2.5695435593 H 1.9569054804 -1.6949743478 -2.9133738287 H 0.4669660250 -1.7981763395 -2.3743806105 O 0.7904310299 1.2456675328 -3.7859279239 H 0.6136737126 0.6048921991 -4.5073330762 H 0.3469686010 2.0957561468 -4.0184463047 O 1.4545827395 0.3212070634 -0.0096913891 H 2.2289487966 0.0260699240 0.5064160919 H 0.6386127169 -0.0187924594 0.4481237547 N -25.5138232761 0.6012994588 11.4231857044 H -24.7979867889 1.3770310142 11.4052657722 H -26.2158507124 0.8990062179 10.7200123461 H -25.8888587793 0.5435342247 12.3965531177 23 # ORCA AIMD Position Step 1101, t=1101.00 fs, E_Pot=-756.29813337 Hartree Al 0.9280298675 0.6899467786 -1.8803221518 O 0.5591531458 2.6683520143 -1.5253642704 H 1.1316779809 3.3541625092 -1.1278058228 H -0.3134972671 2.7281021127 -1.0462993233 O 2.8090814796 1.1554139428 -2.2315196061 H 3.1038341719 1.6614730770 -3.0118109476 H 3.5606800182 1.1221352615 -1.6030256287 O -0.6675611395 0.3061567758 -1.3722176718 H -1.4880120526 0.1348837705 -1.8764450943 H -25.0812755915 -0.3118895926 11.1030248058 O 1.2097197802 -1.1750696434 -2.5709882150 H 1.9584911917 -1.6978135345 -2.9144904542 H 0.4691946292 -1.7944594461 -2.3760563781 O 0.7919597781 1.2457102330 -3.7869123286 H 0.6122181515 0.6071010201 -4.5125785165 H 0.3581840612 2.1004038323 -4.0269283718 O 1.4594312516 0.3227414010 -0.0119915828 H 2.2360249553 0.0209576365 0.5069368571 H 0.6423156248 -0.0258689208 0.4287745290 N -25.4906508705 0.6014786821 11.4401166693 H -24.7667178940 1.3993843632 11.4251165180 H -26.2158843379 0.8859720732 10.7240013420 H -25.8821690157 0.5252470783 12.4164327131 23 # ORCA AIMD Position Step 1102, t=1102.00 fs, E_Pot=-756.29767940 Hartree Al 0.9359202137 0.6894479280 -1.8833598289 O 0.5631307413 2.6671724841 -1.5280474206 H 1.1322773994 3.3522703162 -1.1310319248 H -0.3007459924 2.7306792306 -1.0482227090 O 2.8160150972 1.1560319618 -2.2342828827 H 3.1227112418 1.6550417446 -3.0121223258 H 3.5706879025 1.1130133154 -1.6079873005 O -0.6639401293 0.3088945134 -1.3735138163 H -1.4824214573 0.1285095137 -1.8706964934 H -25.0535374593 -0.3051708959 11.1316703281 O 1.2137394151 -1.1747156419 -2.5723747396 H 1.9629016944 -1.7019947268 -2.9163507029 H 0.4716517983 -1.7899383236 -2.3772403649 O 0.7933720041 1.2458545876 -3.7879806474 H 0.6105331374 0.6095430582 -4.5177814146 H 0.3697779350 2.1033130486 -4.0348248458 O 1.4642071635 0.3241937091 -0.0142843624 H 2.2427398226 0.0160060070 0.5070260617 H 0.6465586617 -0.0318517756 0.4087917707 N -25.4672232374 0.6022873239 11.4565470509 H -24.7412219764 1.4105503203 11.4457730812 H -26.2125068872 0.8707437207 10.7347859852 H -25.8733966136 0.5063316117 12.4301558673 23 # ORCA AIMD Position Step 1103, t=1103.00 fs, E_Pot=-756.29832465 Hartree Al 0.9437879787 0.6890474946 -1.8864237896 O 0.5669421079 2.6657399860 -1.5306452549 H 1.1357955956 3.3528696278 -1.1335943435 H -0.2874195040 2.7321134258 -1.0520293160 O 2.8229523376 1.1564770626 -2.2366648377 H 3.1417165590 1.6500772095 -3.0167410923 H 3.5810551246 1.1038152617 -1.6127896979 O -0.6605467688 0.3115477828 -1.3748715662 H -1.4759727705 0.1226921501 -1.8629433477 H -25.0250265142 -0.2950712164 11.1629815299 O 1.2177572609 -1.1742116868 -2.5737386623 H 1.9690980954 -1.7068299999 -2.9185065799 H 0.4738921810 -1.7850491295 -2.3778451332 O 0.7946641688 1.2460554972 -3.7892027608 H 0.6088960565 0.6126192621 -4.5221322077 H 0.3816670773 2.1047242433 -4.0418519170 O 1.4691141281 0.3255705095 -0.0165843194 H 2.2473014885 0.0118083284 0.5057121546 H 0.6497806508 -0.0374731911 0.3894042402 N -25.4438131285 0.6039290178 11.4724850433 H -24.7238419542 1.4088922411 11.4672737615 H -26.2018933260 0.8529074434 10.7547036864 H -25.8613089183 0.4879145600 12.4367264892 23 # ORCA AIMD Position Step 1104, t=1104.00 fs, E_Pot=-756.29957309 Hartree Al 0.9515922856 0.6887493950 -1.8895082416 O 0.5708154336 2.6640875871 -1.5332366685 H 1.1421406423 3.3554940315 -1.1358787058 H -0.2769631091 2.7323982374 -1.0560579046 O 2.8299735020 1.1567941930 -2.2387116953 H 3.1601688792 1.6459237829 -3.0247338823 H 3.5911397064 1.0944865111 -1.6176274040 O -0.6571774588 0.3141467830 -1.3762124572 H -1.4708420117 0.1169792613 -1.8545768607 H -24.9943440165 -0.2845657085 11.1951222865 O 1.2219002818 -1.1736049719 -2.5751317544 H 1.9753767844 -1.7112097856 -2.9202090941 H 0.4755362966 -1.7802306727 -2.3778127543 O 0.7958547727 1.2462504904 -3.7906137328 H 0.6074910250 0.6163982311 -4.5251776653 H 0.3934831824 2.1054898452 -4.0479127652 O 1.4742653224 0.3268902941 -0.0189259226 H 2.2488862392 0.0085972596 0.5026520576 H 0.6508236513 -0.0433028258 0.3715510981 N -25.4206885010 0.6063856457 11.4879984907 H -24.7140472131 1.3961303961 11.4895906556 H -26.1828130368 0.8330227388 10.7834113999 H -25.8455989383 0.4709441565 12.4373439557 23 # ORCA AIMD Position Step 1105, t=1105.00 fs, E_Pot=-756.29993552 Hartree Al 0.9592935253 0.6885581134 -1.8926051151 O 0.5749835189 2.6623068965 -1.5358480259 H 1.1502005416 3.3586592433 -1.1387628771 H -0.2719025173 2.7316058932 -1.0589891588 O 2.8371718218 1.1570694934 -2.2405520986 H 3.1769531133 1.6412149913 -3.0339152849 H 3.6004690117 1.0850331595 -1.6226452348 O -0.6536536107 0.3167178156 -1.3774697210 H -1.4688730595 0.1109577732 -1.8467840745 H -24.9602682410 -0.2765017815 11.2263161517 O 1.2262631163 -1.1729460071 -2.5765939198 H 1.9802179752 -1.7141711846 -2.9208002913 H 0.4765039628 -1.7757142391 -2.3771738113 O 0.7969786695 1.2463870830 -3.7922079222 H 0.6063608785 0.6205094554 -4.5269954079 H 0.4047270808 2.1067444417 -4.0530256566 O 1.4796237724 0.3281713068 -0.0213578436 H 2.2479695476 0.0061094140 0.4983324632 H 0.6495924655 -0.0494133229 0.3555666375 N -25.3980529783 0.6093496479 11.5031953288 H -24.7084241920 1.3773753993 11.5126830013 H -26.1568265658 0.8124781324 10.8178663969 H -25.8268936231 0.4560448296 12.4352228146 23 # ORCA AIMD Position Step 1106, t=1106.00 fs, E_Pot=-756.29857533 Hartree Al 0.9668591744 0.6884797843 -1.8957074617 O 0.5795652433 2.6605060600 -1.5384362540 H 1.1584548366 3.3606155472 -1.1431676786 H -0.2725169475 2.7297716675 -1.0605981088 O 2.8446202962 1.1573863429 -2.2423335039 H 3.1910016622 1.6346108690 -3.0420120800 H 3.6088999843 1.0754809181 -1.6278163092 O -0.6498887194 0.3192685331 -1.3786247215 H -1.4705361231 0.1045079210 -1.8399467351 H -24.9222872317 -0.2723397714 11.2553280165 O 1.2308687049 -1.1722675276 -2.5781362166 H 1.9829072578 -1.7153229016 -2.9199921487 H 0.4770733418 -1.7714440763 -2.3760580571 O 0.7980729205 1.2464461360 -3.7939505829 H 0.6054111294 0.6242671703 -4.5281170116 H 0.4150166399 2.1094082700 -4.0572151184 O 1.4850188480 0.3294246532 -0.0239349932 H 2.2460756893 0.0036612296 0.4939009616 H 0.6471095616 -0.0553345597 0.3411733537 N -25.3759837958 0.6122060886 11.5182236845 H -24.7011865461 1.3605087733 11.5365744197 H -26.1280496862 0.7931831763 10.8527380733 H -25.8064931684 0.4434311875 12.4348227930 23 # ORCA AIMD Position Step 1107, t=1107.00 fs, E_Pot=-756.29692159 Hartree Al 0.9742665302 0.6885215891 -1.8988110213 O 0.5845115231 2.6587615344 -1.5409088786 H 1.1656839894 3.3601651571 -1.1496143114 H -0.2766534152 2.7268361132 -1.0618924950 O 2.8523457629 1.1577885855 -2.2441591569 H 3.2017275809 1.6253954616 -3.0476735656 H 3.6166200873 1.0658548406 -1.6329397305 O -0.6459114969 0.3217799833 -1.3797167175 H -1.4745631281 0.0979401542 -1.8334869663 H -24.8809941316 -0.2715119412 11.2816666009 O 1.2356598549 -1.1715687275 -2.5797358913 H 1.9837972226 -1.7150227414 -2.9179809953 H 0.4777868899 -1.7671366897 -2.3746655023 O 0.7991645045 1.2464518012 -3.7958006824 H 0.6044635632 0.6269219523 -4.5292823860 H 0.4242404418 2.1137851879 -4.0604160032 O 1.4902256263 0.3306516702 -0.0267080642 H 2.2450732060 0.0004215530 0.4906992464 H 0.6449957283 -0.0602796064 0.3277790171 N -25.3543708488 0.6141894075 11.5332731290 H -24.6862358887 1.3537518979 11.5613722216 H -26.1020120204 0.7770836458 10.8816248858 H -25.7858082962 0.4330031472 12.4404870469 23 # ORCA AIMD Position Step 1108, t=1108.00 fs, E_Pot=-756.29709997 Hartree Al 0.9814966028 0.6886910096 -1.9019131559 O 0.5896481787 2.6570856699 -1.5431750565 H 1.1714142201 3.3571384270 -1.1579973393 H -0.2809002540 2.7227102277 -1.0644900250 O 2.8603167846 1.1582646297 -2.2460498058 H 3.2092439933 1.6137371224 -3.0509785804 H 3.6240406753 1.0561799998 -1.6377133746 O -0.6418233833 0.3242147198 -1.3808168306 H -1.4786294824 0.0918596985 -1.8262967146 H -24.8379360506 -0.2718574840 11.3054182129 O 1.2405223078 -1.1708116739 -2.5813448838 H 1.9841382293 -1.7142607110 -2.9153647829 H 0.4792131113 -1.7624667418 -2.3732013722 O 0.8002625246 1.2464593447 -3.7977334344 H 0.6033459258 0.6279898344 -4.5310762505 H 0.4325792964 2.1194226452 -4.0624487959 O 1.4950695777 0.3318405337 -0.0297040599 H 2.2462216261 -0.0041862080 0.4896282128 H 0.6447178652 -0.0635005540 0.3148568560 N -25.3329107004 0.6147524391 11.5485279908 H -24.6609410347 1.3613585753 11.5871080370 H -26.0830308463 0.7654853784 10.8995303513 H -25.7656613873 0.4246396925 12.4547642293 23 # ORCA AIMD Position Step 1109, t=1109.00 fs, E_Pot=-756.29849713 Hartree Al 0.9885267179 0.6889944203 -1.9050104566 O 0.5947648931 2.6554179943 -1.5451967958 H 1.1760207198 3.3524613180 -1.1675853433 H -0.2821977136 2.7173989394 -1.0697454486 O 2.8684479040 1.1587503710 -2.2479349021 H 3.2143453870 1.6006237761 -3.0533958230 H 3.6316070785 1.0465143396 -1.6418743126 O -0.6377241572 0.3265343569 -1.3819864590 H -1.4805545540 0.0868713821 -1.8174225592 H -24.7950730723 -0.2707680398 11.3269010206 O 1.2453307516 -1.1699343198 -2.5829085624 H 1.9855173198 -1.7142615895 -2.9128882129 H 0.4816946154 -1.7572779195 -2.3718119774 O 0.8013601214 1.2465256539 -3.7997516790 H 0.6019774115 0.6274960993 -4.5336334453 H 0.4403662417 2.1253343243 -4.0630957839 O 1.4995048442 0.3329626033 -0.0329077698 H 2.2494576856 -0.0101442733 0.4906506698 H 0.6469830739 -0.0645856156 0.3022379076 N -25.3112488385 0.6138616116 11.5640789547 H -24.6285063834 1.3808702695 11.6134476461 H -26.0712255509 0.7585401741 10.9055678555 H -25.7458510683 0.4185059538 12.4772839835 23 # ORCA AIMD Position Step 1110, t=1110.00 fs, E_Pot=-756.29898179 Hartree Al 0.9953306246 0.6894347408 -1.9080986747 O 0.5997044227 2.6536432601 -1.5470119612 H 1.1804932674 3.3478187895 -1.1772615025 H -0.2790065683 2.7110667374 -1.0781497531 O 2.8766289977 1.1591553591 -2.2496802827 H 3.2182572183 1.5874431969 -3.0571988063 H 3.6396236212 1.0369534817 -1.6453560572 O -0.6336452778 0.3287206807 -1.3832525984 H -1.4792573351 0.0832837038 -1.8065037778 H -24.7541189899 -0.2662322284 11.3464296300 O 1.2500084086 -1.1688782295 -2.5843918102 H 1.9890882303 -1.7159365303 -2.9110894233 H 0.4851924418 -1.7516897788 -2.3705340755 O 0.8024444771 1.2466793385 -3.8018816393 H 0.6003842673 0.6259929265 -4.5365900876 H 0.4479119547 2.1304652509 -4.0622342036 O 1.5036303339 0.3339819529 -0.0362662690 H 2.2534436198 -0.0168342125 0.4928084710 H 0.6514629939 -0.0636107635 0.2901607774 N -25.2891888682 0.6119135589 11.5799018490 H -24.5958472860 1.4052436235 11.6396572021 H -26.0621308121 0.7553143307 10.9033691872 H -25.7252978281 0.4150589163 12.5050042630 23 # ORCA AIMD Position Step 1111, t=1111.00 fs, E_Pot=-756.29822836 Hartree Al 1.0018890143 0.6900120180 -1.9111762739 O 0.6044311030 2.6516336990 -1.5487243100 H 1.1858739794 3.3449357984 -1.1859303998 H -0.2717689812 2.7040584687 -1.0891244282 O 2.8847686816 1.1593983833 -2.2511539795 H 3.2221636541 1.5753692109 -3.0643810032 H 3.6481689238 1.0276595919 -1.6483613685 O -0.6295197491 0.3307854747 -1.3845957337 H -1.4752254378 0.0809661978 -1.7939683310 H -24.7160872830 -0.2574414585 11.3641912467 O 1.2545681374 -1.1676169978 -2.5857963095 H 1.9949490567 -1.7194168401 -2.9100288101 H 0.4893231374 -1.7460848298 -2.3693075048 O 0.8035111324 1.2469069955 -3.8041555310 H 0.5986621779 0.6243389586 -4.5392954553 H 0.4553298107 2.1341394302 -4.0599387935 O 1.5076372605 0.3348705286 -0.0397189719 H 2.2563240760 -0.0233367390 0.4947169860 H 0.6569344360 -0.0610750920 0.2791986435 N -25.2667457952 0.6094491900 11.5959333374 H -24.5696181343 1.4270806144 11.6648540997 H -26.0494078551 0.7543925855 10.8987699765 H -25.7026368895 0.4147876544 12.5336289605 23 # ORCA AIMD Position Step 1112, t=1112.00 fs, E_Pot=-756.29758259 Hartree Al 1.0081905657 0.6907242443 -1.9142435679 O 0.6090626162 2.6493025602 -1.5504682147 H 1.1925903054 3.3447649179 -1.1929464688 H -0.2627349069 2.6968502468 -1.1011670402 O 2.8928238205 1.1594450511 -2.2523007203 H 3.2267191991 1.5647766117 -3.0755258365 H 3.6571413448 1.0188443140 -1.6513122828 O -0.6251973472 0.3327674247 -1.3859611046 H -1.4702813102 0.0793894346 -1.7808399987 H -24.6810738745 -0.2449650348 11.3802006040 O 1.2591055181 -1.1661686457 -2.5871590714 H 2.0020861091 -1.7239971510 -2.9092717801 H 0.4935353081 -1.7409651801 -2.3680191511 O 0.8045732535 1.2471584101 -3.8065884091 H 0.5968899940 0.6233612707 -4.5411624540 H 0.4624704088 2.1363146197 -4.0565109194 O 1.5117207296 0.3356206443 -0.0432262278 H 2.2566637662 -0.0288598945 0.4952170858 H 0.6617479200 -0.0576665874 0.2700268538 N -25.2440559768 0.6069596441 11.6121334228 H -24.5539224972 1.4412696181 11.6882748899 H -26.0278962639 0.7544474791 10.8970994753 H -25.6768936692 0.4178739101 12.5592557756 23 # ORCA AIMD Position Step 1113, t=1113.00 fs, E_Pot=-756.29810993 Hartree Al 1.0142280577 0.6915681455 -1.9172997332 O 0.6138377023 2.6466395580 -1.5523645375 H 1.2000756463 3.3470316854 -1.1983168056 H -0.2551170613 2.6899575915 -1.1123334769 O 2.9007991423 1.1593198602 -2.2531783967 H 3.2318529548 1.5550913076 -3.0893515520 H 3.6663812373 1.0107345137 -1.6547059031 O -0.6205038719 0.3347145490 -1.3872849680 H -1.4667193157 0.0778673894 -1.7682865568 H -24.6483064903 -0.2305500939 11.3943220920 O 1.2637458400 -1.1645865809 -2.5885318333 H 2.0089057166 -1.7285068620 -2.9081327448 H 0.4973718373 -1.7367408325 -2.3665748797 O 0.8056631790 1.2473664775 -3.8091611561 H 0.5950513602 0.6235601690 -4.5419745062 H 0.4689596269 2.1375548915 -4.0524252062 O 1.5159941312 0.3362438541 -0.0467802931 H 2.2540876970 -0.0330591104 0.4938433036 H 0.6645014313 -0.0539253003 0.2631369617 N -25.2212860703 0.6048106991 11.6284868086 H -24.5498515739 1.4457544633 11.7094081693 H -25.9951262657 0.7545261953 10.9017230194 H -25.6479211648 0.4239895720 12.5794748227 23 # ORCA AIMD Position Step 1114, t=1114.00 fs, E_Pot=-756.29947128 Hartree Al 1.0199956474 0.6925386787 -1.9203404992 O 0.6190042480 2.6437054044 -1.5544803802 H 1.2069956049 3.3504791907 -1.2025399871 H -0.2515699540 2.6838106554 -1.1210258766 O 2.9087201943 1.1590844377 -2.2539307314 H 3.2370005360 1.5451876070 -3.1032980088 H 3.6757970491 1.0035304983 -1.6589483264 O -0.6153270285 0.3366580530 -1.3885265998 H -1.4660450107 0.0759386987 -1.7570719820 H -24.6164813219 -0.2165260582 11.4063994812 O 1.2685767333 -1.1629367350 -2.5899536654 H 2.0140271868 -1.7318788020 -2.9060299924 H 0.5007149389 -1.7335311050 -2.3649707753 O 0.8068263748 1.2474752760 -3.8118174635 H 0.5930000478 0.6249601612 -4.5420314410 H 0.4743253313 2.1387288671 -4.0482153435 O 1.5204345980 0.3367604106 -0.0504009379 H 2.2494787244 -0.0361618604 0.4909962240 H 0.6646828508 -0.0499475703 0.2585936098 N -25.1985751609 0.6031882970 11.6449793143 H -24.5556024049 1.4416592438 11.7280619216 H -25.9517221640 0.7541444957 10.9135196598 H -25.6165687461 0.4322418230 12.5938719615 23 # ORCA AIMD Position Step 1115, t=1115.00 fs, E_Pot=-756.30010094 Hartree Al 1.0254933567 0.6936303187 -1.9233600895 O 0.6246858375 2.6405928662 -1.5568033669 H 1.2118772172 3.3535674326 -1.2062579414 H -0.2526730859 2.6786435302 -1.1267692084 O 2.9166035077 1.1588028801 -2.2547163867 H 3.2415513548 1.5339871953 -3.1147612453 H 3.6854295545 0.9973530683 -1.6642528498 O -0.6096756977 0.3385954103 -1.3896886812 H -1.4681020371 0.0736326040 -1.7471979318 H -24.5842603142 -0.2049528192 11.4164596534 O 1.2736079798 -1.1612733533 -2.5914346103 H 2.0168722929 -1.7335917611 -2.9027271663 H 0.5038535758 -1.7310993983 -2.3633134073 O 0.8081085150 1.2474640296 -3.8144792445 H 0.5904776809 0.6271679607 -4.5420583139 H 0.4781909056 2.1405688438 -4.0443229804 O 1.5248932277 0.3371890037 -0.0541214749 H 2.2446380135 -0.0388685483 0.4877526249 H 0.6628655131 -0.0453189106 0.2559793629 N -25.1759887440 0.6020294170 11.6615910514 H -24.5667241203 1.4333145855 11.7444329708 H -25.9012730900 0.7532872310 10.9307661885 H -25.5846048928 0.4412539155 12.6040384432 23 # ORCA AIMD Position Step 1116, t=1116.00 fs, E_Pot=-756.29894451 Hartree Al 1.0307282443 0.6948376686 -1.9263533153 O 0.6308194071 2.6373811776 -1.5592545110 H 1.2137649428 3.3552059534 -1.2099093690 H -0.2565147976 2.6744539189 -1.1303880778 O 2.9244400581 1.1585109919 -2.2556438546 H 3.2452278965 1.5209466257 -3.1221889709 H 3.6954498738 0.9922309424 -1.6706032517 O -0.6036717636 0.3404917727 -1.3908117548 H -1.4711031486 0.0714747237 -1.7380091487 H -24.5508127374 -0.1968318145 11.4249167421 O 1.2787708452 -1.1596192668 -2.5929535104 H 2.0179023989 -1.7338593741 -2.8984259747 H 0.5073298068 -1.7289638394 -2.3617772703 O 0.8095431858 1.2473571778 -3.8170726468 H 0.5871939028 0.6296055267 -4.5429254350 H 0.4804172928 2.1432797874 -4.0409932249 O 1.5291660921 0.3375388167 -0.0579698856 H 2.2415445253 -0.0420205097 0.4853627807 H 0.6603770961 -0.0393171250 0.2545587050 N -25.1534684758 0.6009960870 11.6783153339 H -24.5767947331 1.4277042947 11.7591168410 H -25.8498069824 0.7523379040 10.9493425554 H -25.5543992770 0.4493576155 12.6131035474 23 # ORCA AIMD Position Step 1117, t=1117.00 fs, E_Pot=-756.29736513 Hartree Al 1.0357148417 0.6961552797 -1.9293175020 O 0.6372013731 2.6341046772 -1.5617341901 H 1.2125902890 3.3551888087 -1.2135495144 H -0.2597565570 2.6710513864 -1.1334638362 O 2.9321934872 1.1582040090 -2.2567321790 H 3.2482516073 1.5062344578 -3.1256585986 H 3.7060771091 0.9881113477 -1.6778077801 O -0.5974808706 0.3423007358 -1.3919471795 H -1.4726431560 0.0701812665 -1.7286518298 H -24.5161070660 -0.1917785900 11.4326397506 O 1.2839491878 -1.1579582623 -2.5944691046 H 2.0184366587 -1.7335193455 -2.8936748091 H 0.5116602726 -1.7266151508 -2.3605243713 O 0.8111429891 1.2472117329 -3.8195546597 H 0.5829363966 0.6318335653 -4.5452625878 H 0.4811446438 2.1464179688 -4.0382506189 O 1.5330948992 0.3378015670 -0.0619448220 H 2.2414225666 -0.0461422227 0.4845792442 H 0.6586522770 -0.0312471058 0.2535679356 N -25.1308084235 0.5996161411 11.6951725468 H -24.5794174692 1.4321063412 11.7729165293 H -25.8042571849 0.7518248991 10.9639149903 H -25.5283114759 0.4549207809 12.6245946611 23 # ORCA AIMD Position Step 1118, t=1118.00 fs, E_Pot=-756.29749399 Hartree Al 1.0404690776 0.6975758740 -1.9322507608 O 0.6435888914 2.6307480625 -1.5641704771 H 1.2091679184 3.3542256589 -1.2168551933 H -0.2592975088 2.6681488123 -1.1375194409 O 2.9398054026 1.1578407747 -2.2579060905 H 3.2512969009 1.4906452238 -3.1268480379 H 3.7174624520 0.9848948916 -1.6855863153 O -0.5912332559 0.3439878566 -1.3931297188 H -1.4709109178 0.0702871256 -1.7185483539 H -24.4808061721 -0.1883740320 11.4408053729 O 1.2890274105 -1.1562464177 -2.5959389128 H 2.0201125335 -1.7336501184 -2.8891381307 H 0.5170633891 -1.7237380937 -2.3596239642 O 0.8128978781 1.2470881599 -3.8219268606 H 0.5776689480 0.6338004875 -4.5491541305 H 0.4807083068 2.1491040999 -4.0359652315 O 1.5366397092 0.3379477513 -0.0659991691 H 2.2441410851 -0.0511083638 0.4851946813 H 0.6586351707 -0.0207259307 0.2524793181 N -25.1077133210 0.5976209131 11.7121652734 H -24.5712981195 1.4498445844 11.7864298108 H -25.7696920086 0.7519365017 10.9705823987 H -25.5078968762 0.4567420418 12.6408119882 23 # ORCA AIMD Position Step 1119, t=1119.00 fs, E_Pot=-756.29876332 Hartree Al 1.0450044000 0.6990880059 -1.9351500458 O 0.6497948019 2.6272673538 -1.5665432099 H 1.2048679213 3.3535832780 -1.2192990980 H -0.2535703447 2.6654567327 -1.1434039796 O 2.9472091509 1.1573623575 -2.2590303365 H 3.2552445125 1.4752892848 -3.1283763215 H 3.7295848214 0.9824745229 -1.6936518113 O -0.5849731848 0.3455463892 -1.3943602425 H -1.4655518285 0.0718799068 -1.7076864152 H -24.4458585936 -0.1849498612 11.4505961109 O 1.2939405680 -1.1544411274 -2.5973392541 H 2.0241280518 -1.7350064781 -2.8852930291 H 0.5233277675 -1.7203388118 -2.3590171207 O 0.8147804723 1.2470217607 -3.8242303939 H 0.5715713420 0.6358742000 -4.5540739091 H 0.4794861363 2.1504473384 -4.0339621545 O 1.5398880208 0.3379370065 -0.0700491782 H 2.2483420901 -0.0561738903 0.4861142170 H 0.6604377496 -0.0078319868 0.2511585832 N -25.0839677857 0.5952133491 11.7291896726 H -24.5538885898 1.4775102310 11.7997852302 H -25.7467409068 0.7520702846 10.9696879809 H -25.4932833042 0.4543442653 12.6615453777 23 # ORCA AIMD Position Step 1120, t=1120.00 fs, E_Pot=-756.29911764 Hartree Al 1.0493318510 0.7006757362 -1.9380110736 O 0.6557578964 2.6236263030 -1.5688818187 H 1.2010777501 3.3544521095 -1.2204464851 H -0.2431040855 2.6627363682 -1.1510365075 O 2.9543588701 1.1567208390 -2.2599813854 H 3.2607821255 1.4611098203 -3.1326164586 H 3.7422317447 0.9807554582 -1.7017610097 O -0.5786455287 0.3470008247 -1.3956082642 H -1.4578042054 0.0745583043 -1.6965993571 H -24.4120897120 -0.1802229613 11.4629396257 O 1.2987083375 -1.1525294704 -2.5986787398 H 2.0306680194 -1.7375842741 -2.8822095946 H 0.5298690120 -1.7167265308 -2.3585294378 O 0.8167589669 1.2470103274 -3.8265270296 H 0.5649799253 0.6386286980 -4.5591186985 H 0.4777528746 2.1499582960 -4.0321102694 O 1.5430078418 0.3377404137 -0.0740120468 H 2.2522109197 -0.0603646319 0.4859325422 H 0.6633304603 0.0069340394 0.2498613935 N -25.0595796532 0.5929549380 11.7460401446 H -24.5316910313 1.5070687185 11.8128484561 H -25.7316772961 0.7509098700 10.9659228362 H -25.4830889609 0.4479951565 12.6840374783 23 # ORCA AIMD Position Step 1121, t=1121.00 fs, E_Pot=-756.29826075 Hartree Al 1.0534672629 0.7023209445 -1.9408313729 O 0.6615725863 2.6198317409 -1.5712450930 H 1.1986650318 3.3572922236 -1.2202483843 H -0.2303656947 2.6598245743 -1.1594818409 O 2.9612584242 1.1559045534 -2.2607240152 H 3.2680211139 1.4484467508 -3.1404706493 H 3.7550394433 0.9796631819 -1.7097452439 O -0.5721251043 0.3483972153 -1.3968260271 H -1.4499883149 0.0775948137 -1.6861221245 H -24.3798730342 -0.1736600698 11.4783440832 O 1.3034275968 -1.1505387663 -2.5999951676 H 2.0388475745 -1.7405799469 -2.8795402110 H 0.5359820597 -1.7133485746 -2.3579444909 O 0.8188111445 1.2470208390 -3.8288752821 H 0.5582597253 0.6425219334 -4.5633961668 H 0.4755970845 2.1477656535 -4.0303559529 O 1.5461764821 0.3373582753 -0.0778443864 H 2.2543467965 -0.0629506308 0.4836014157 H 0.6660474778 0.0228480454 0.2491024342 N -25.0347556925 0.5914449608 11.7625207229 H -24.5093537330 1.5303295125 11.8255730703 H -25.7190270945 0.7470257044 10.9655031187 H -25.4750057833 0.4384541403 12.7043313228 23 # ORCA AIMD Position Step 1122, t=1122.00 fs, E_Pot=-756.29761035 Hartree Al 1.0574327927 0.7040049268 -1.9436103680 O 0.6674522540 2.6159520072 -1.5736914865 H 1.1977355437 3.3615256292 -1.2191556335 H -0.2189141759 2.6566213388 -1.1673251846 O 2.9679646306 1.1549438370 -2.2613451086 H 3.2763705272 1.4369446908 -3.1508657474 H 3.7675834889 0.9791363322 -1.7174787502 O -0.5652898155 0.3497804646 -1.3979706677 H -1.4443842551 0.0802856448 -1.6770042354 H -24.3490349002 -0.1655262366 11.4968648992 O 1.3082217436 -1.1485262853 -2.6013361674 H 2.0472115230 -1.7427811376 -2.8767309585 H 0.5411603973 -1.7105573392 -2.3571023238 O 0.8209316925 1.2470093434 -3.8313095103 H 0.5516821607 0.6476204823 -4.5663780466 H 0.4729289522 2.1445711326 -4.0287086692 O 1.5495084166 0.3368245034 -0.0815578146 H 2.2543539122 -0.0637709836 0.4788894454 H 0.6673491815 0.0392225291 0.2494082719 N -25.0097856339 0.5910999510 11.7785232098 H -24.4900075221 1.5418253436 11.8381477533 H -25.7040874036 0.7394244351 10.9733401419 H -25.4666196305 0.4266562856 12.7189294073 23 # ORCA AIMD Position Step 1123, t=1123.00 fs, E_Pot=-756.29833041 Hartree Al 1.0612558780 0.7057092178 -1.9463477891 O 0.6736193963 2.6121052564 -1.5762451398 H 1.1978030425 3.3657843119 -1.2179709380 H -0.2118802305 2.6530400933 -1.1733428249 O 2.9745610101 1.1538937783 -2.2620162099 H 3.2847837911 1.4258519451 -3.1613809897 H 3.7794659821 0.9791147575 -1.7248271677 O -0.5581082922 0.3511684905 -1.3990241833 H -1.4419958563 0.0823275522 -1.6695447605 H -24.3189616204 -0.1567028774 11.5181695635 O 1.3131769028 -1.1465570317 -2.6027356842 H 2.0544476515 -1.7431295523 -2.8733026959 H 0.5453393473 -1.7084198177 -2.3559797333 O 0.8231298425 1.2469449433 -3.8338306330 H 0.5453531004 0.6534915717 -4.5680714474 H 0.4695759889 2.1413676270 -4.0271842265 O 1.5530057863 0.3361979741 -0.0852086700 H 2.2529846868 -0.0633205671 0.4724991031 H 0.6666330297 0.0556289526 0.2510555715 N -24.9849493073 0.5920770377 11.7940240694 H -24.4748856967 1.5397067484 11.8509780953 H -25.6841294075 0.7277713565 10.9917030373 H -25.4560668406 0.4134816565 12.7259405381 23 # ORCA AIMD Position Step 1124, t=1124.00 fs, E_Pot=-756.29995574 Hartree Al 1.0649646276 0.7074153156 -1.9490416063 O 0.6801702617 2.6084233501 -1.5788710333 H 1.1982522290 3.3685764702 -1.2175168970 H -0.2103170252 2.6489352483 -1.1772127892 O 2.9811212740 1.1528065230 -2.2629156503 H 3.2922090159 1.4144870538 -3.1695148294 H 3.7903698979 0.9795270265 -1.7316041267 O -0.5506837512 0.3525404644 -1.4000001572 H -1.4419177207 0.0839935064 -1.6634711088 H -24.2888966672 -0.1483160661 11.5416835502 O 1.3183000296 -1.1446791859 -2.6041985906 H 2.0599694979 -1.7411802037 -2.8690724930 H 0.5489350934 -1.7066695383 -2.3547061077 O 0.8254187712 1.2468301989 -3.8364118900 H 0.5392220141 0.6592879152 -4.5689671325 H 0.4654356658 2.1390247521 -4.0257408839 O 1.5565552728 0.3355486885 -0.0888705388 H 2.2518319286 -0.0625820987 0.4658311921 H 0.6642724993 0.0719461400 0.2539055290 N -24.9604592403 0.5942437628 11.8090528289 H -24.4633394885 1.5259183667 11.8646399387 H -25.6587464242 0.7124005787 11.0198832088 H -25.4424006596 0.3996192340 12.7255922746 23 # ORCA AIMD Position Step 1125, t=1125.00 fs, E_Pot=-756.30072548 Hartree Al 1.0685907173 0.7091068632 -1.9516900333 O 0.6870156313 2.6050099993 -1.5814799057 H 1.1987262754 3.3689158844 -1.2183332764 H -0.2126179490 2.6440916891 -1.1797548947 O 2.9876841000 1.1517120466 -2.2641575805 H 3.2979825438 1.4025364154 -3.1738322693 H 3.8001187574 0.9802895659 -1.7375590751 O -0.5432157390 0.3538494113 -1.4009301071 H -1.4419544865 0.0859347483 -1.6581534377 H -24.2582466296 -0.1413112576 11.5667691912 O 1.3235184048 -1.1429041195 -2.6057011412 H 2.0641392507 -1.7372723783 -2.8642060747 H 0.5526498122 -1.7048447015 -2.3535056201 O 0.8278041586 1.2467056541 -3.8390187829 H 0.5331495731 0.6640370837 -4.5697598191 H 0.4605975262 2.1379195023 -4.0242306971 O 1.5599841686 0.3349357643 -0.0926024485 H 2.2525744579 -0.0626140431 0.4603908026 H 0.6614944871 0.0882981349 0.2574737050 N -24.9364142189 0.5971681660 11.8236813472 H -24.4529548941 1.5061384946 11.8798468801 H -25.6298404571 0.6941918927 11.0542923920 H -25.4257147221 0.3854616161 12.7202198642 23 # ORCA AIMD Position Step 1126, t=1126.00 fs, E_Pot=-756.29967543 Hartree Al 1.0721672835 0.7107702007 -1.9542930762 O 0.6939327483 2.6019109604 -1.5839700760 H 1.1993615945 3.3666974215 -1.2205056303 H -0.2154850751 2.6382797607 -1.1824669166 O 2.9942470095 1.1506088788 -2.2657576072 H 3.3020276445 1.3901702502 -3.1745147916 H 3.8086715638 0.9813134906 -1.7423981852 O -0.5359098374 0.3550488434 -1.4018441509 H -1.4398194163 0.0888088782 -1.6529757784 H -24.2268003835 -0.1361498241 11.5928568705 O 1.3287151061 -1.1411987093 -2.6072034780 H 2.0681164524 -1.7323970862 -2.8591467785 H 0.5571390906 -1.7025265471 -2.3525890456 O 0.8302749434 1.2466359709 -3.8416332971 H 0.5270429415 0.6669870794 -4.5709760717 H 0.4553827658 2.1378147799 -4.0224247617 O 1.5631542837 0.3343890185 -0.0964183781 H 2.2560873081 -0.0640366398 0.4570712895 H 0.6598275297 0.1048332062 0.2611448146 N -24.9127665613 0.6001724151 11.8380280105 H -24.4399718391 1.4889647770 11.8973933036 H -25.6012387288 0.6743688570 11.0890050958 H -25.4070012328 0.3710687265 12.7138234267 23 # ORCA AIMD Position Step 1127, t=1127.00 fs, E_Pot=-756.29829272 Hartree Al 1.0757291674 0.7123938257 -1.9568541871 O 0.7006743192 2.5991059654 -1.5862750463 H 1.2007760376 3.3627129855 -1.2236697127 H -0.2156226815 2.6313605801 -1.1867634971 O 3.0007710436 1.1494679878 -2.2676330163 H 3.3048486401 1.3779594739 -3.1733219962 H 3.8161005661 0.9825199771 -1.7458299379 O -0.5288974187 0.3561157251 -1.4027545492 H -1.4343109548 0.0929369647 -1.6476392386 H -24.1947820001 -0.1326964764 11.6194964292 O 1.3337808094 -1.1394970717 -2.6086683019 H 2.0733471550 -1.7277828002 -2.8544170604 H 0.5627292704 -1.6995555107 -2.3520613318 O 0.8328014521 1.2466824926 -3.8442691512 H 0.5209753376 0.6678835555 -4.5726612516 H 0.4502655399 2.1380185097 -4.0200841016 O 1.5660355227 0.3338982985 -0.1002756106 H 2.2618906262 -0.0667031962 0.4556976451 H 0.6604958922 0.1215659307 0.2644446618 N -24.8893269218 0.6025494782 11.8522360527 H -24.4207765726 1.4830047761 11.9179662460 H -25.5773822540 0.6541779345 11.1173611748 H -25.3876826812 0.3562730783 12.7110036395 23 # ORCA AIMD Position Step 1128, t=1128.00 fs, E_Pot=-756.29847461 Hartree Al 1.0793063024 0.7139654730 -1.9593782595 O 0.7070633990 2.5965288415 -1.5883869819 H 1.2038332529 3.3583068532 -1.2271834402 H -0.2110864673 2.6233599495 -1.1933900232 O 3.0071929149 1.1482461061 -2.2696384847 H 3.3073196061 1.3666566611 -3.1729185828 H 3.8225099230 0.9838640443 -1.7476462686 O -0.5221990355 0.3570596047 -1.4036519843 H -1.4258222227 0.0981706924 -1.6422628415 H -24.1626978084 -0.1303748614 11.6463001567 O 1.3386634365 -1.1377304778 -2.6100784673 H 2.0808526415 -1.7243359620 -2.8503751477 H 0.5692812284 -1.6961317986 -2.3518729624 O 0.8353426410 1.2468776437 -3.8469683748 H 0.5152154082 0.6670041433 -4.5743371937 H 0.4457080075 2.1377657046 -4.0170543951 O 1.5687199249 0.3334252368 -0.1040912210 H 2.2683746032 -0.0698084458 0.4551832932 H 0.6639374301 0.1382910453 0.2672307785 N -24.8658447022 0.6039128843 11.8664016257 H -24.3943465016 1.4921307954 11.9417745146 H -25.5609112924 0.6346087357 11.1347562868 H -25.3688780825 0.3410030706 12.7154212286 23 # ORCA AIMD Position Step 1129, t=1129.00 fs, E_Pot=-756.29942516 Hartree Al 1.0829230740 0.7154708331 -1.9618694371 O 0.7130528593 2.5941072779 -1.5903529707 H 1.2092461415 3.3547674536 -1.2304140421 H -0.2019603936 2.6145136203 -1.2021446116 O 3.0134453884 1.1469066733 -2.2716360174 H 3.3103038783 1.3568953022 -3.1756786209 H 3.8280059605 0.9853341879 -1.7477708053 O -0.5157380862 0.3579189679 -1.4045074045 H -1.4162638274 0.1039270495 -1.6373435093 H -24.1311015079 -0.1284449697 11.6728552296 O 1.3433947630 -1.1358597338 -2.6114456401 H 2.0906674954 -1.7222144377 -2.8470517264 H 0.5762425213 -1.6927826658 -2.3518369114 O 0.8378565697 1.2472135533 -3.8497795714 H 0.5101672641 0.6649874826 -4.5752134479 H 0.4420216570 2.1365642707 -4.0133412267 O 1.5713734626 0.3329299462 -0.1077817551 H 2.2735968442 -0.0723188797 0.4541435348 H 0.6697112124 0.1545877714 0.2697324052 N -24.8421696583 0.6043750303 11.8805166538 H -24.3635132105 1.5128585533 11.9682327321 H -25.5505103536 0.6163713043 11.1411028634 H -25.3506611609 0.3257307941 12.7282872303 23 # ORCA AIMD Position Step 1130, t=1130.00 fs, E_Pot=-756.29923981 Hartree Al 1.0866008185 0.7168952176 -1.9643323808 O 0.7187491140 2.5918024840 -1.5922528707 H 1.2171692032 3.3526943989 -1.2330385474 H -0.1902739316 2.6052202822 -1.2119581734 O 3.0194868367 1.1454369374 -2.2735698058 H 3.3142646892 1.3488793411 -3.1824454497 H 3.8326466161 0.9869737805 -1.7463191333 O -0.5093937136 0.3587426160 -1.4052866196 H -1.4081881212 0.1094720629 -1.6334995200 H -24.1003597275 -0.1262193495 11.6987274880 O 1.3480779479 -1.1338892772 -2.6128055711 H 2.1017840657 -1.7207819529 -2.8441357784 H 0.5829337908 -1.6901470906 -2.3517174305 O 0.8403203079 1.2476483619 -3.8527357300 H 0.5061826875 0.6625069524 -4.5745771992 H 0.4392404624 2.1344251782 -4.0091137750 O 1.5741689013 0.3323935882 -0.1113035685 H 2.2761958173 -0.0734879565 0.4515894778 H 0.6766636946 0.1699797705 0.2724800534 N -24.8183541592 0.6043484914 11.8945184511 H -24.3333200657 1.5370506407 11.9961071813 H -25.5413649790 0.6000358604 11.1404811521 H -25.3319029717 0.3116042831 12.7479762217 23 # ORCA AIMD Position Step 1131, t=1131.00 fs, E_Pot=-756.29785613 Hartree Al 1.0903623489 0.7182248722 -1.9667744302 O 0.7243839859 2.5896275689 -1.5941755381 H 1.2270574604 3.3517483916 -1.2351526110 H -0.1793106684 2.5959674704 -1.2212102088 O 3.0253163526 1.1438512502 -2.2755009951 H 3.3191110845 1.3423276329 -3.1920286483 H 3.8364626388 0.9888593610 -1.7435787709 O -0.5030808975 0.3595671074 -1.4059676905 H -1.4034691225 0.1142864663 -1.6311655184 H -24.0705455347 -0.1232035071 11.7234922931 O 1.3528401121 -1.1318581605 -2.6142003952 H 2.1126542034 -1.7189944654 -2.8411625486 H 0.5888900087 -1.6887073025 -2.3513449230 O 0.8427388166 1.2481251274 -3.8558368082 H 0.5034275935 0.6599928277 -4.5721238074 H 0.4371433894 2.1318390746 -4.0046812211 O 1.5772231073 0.3318319625 -0.1146699885 H 2.2759566508 -0.0731709059 0.4473579221 H 0.6834108297 0.1840455849 0.2760567590 N -24.7946002813 0.6042316897 11.9083905965 H -24.3083943636 1.5565757464 12.0239636678 H -25.5277279739 0.5861519457 11.1385275537 H -25.3108005295 0.3001733342 12.7710042773 23 # ORCA AIMD Position Step 1132, t=1132.00 fs, E_Pot=-756.29677062 Hartree Al 1.0942319528 0.7194479737 -1.9692050290 O 0.7302131136 2.5876351119 -1.5961885078 H 1.2378629730 3.3509289615 -1.2371412791 H -0.1721537539 2.5872327211 -1.2283599272 O 3.0309615660 1.1421800067 -2.2775714198 H 3.3243804465 1.3366580094 -3.2018394076 H 3.8394654906 0.9910876466 -1.7399561981 O -0.4968219294 0.3603976299 -1.4065545282 H -1.4022090705 0.1183541090 -1.6303435352 H -24.0414821713 -0.1190955275 11.7467903559 O 1.3577689145 -1.1298188137 -2.6156582426 H 2.1219310401 -1.7159528968 -2.8377444890 H 0.5941371485 -1.6885601624 -2.3507093371 O 0.8451447275 1.2485961001 -3.8590451347 H 0.5017929022 0.6574774505 -4.5681128712 H 0.4353536770 2.1295416522 -4.0004176532 O 1.5805530560 0.3312920651 -0.1179401244 H 2.2739198441 -0.0718922359 0.4421983523 H 0.6889386956 0.1965442588 0.2808102936 N -24.7711263096 0.6042498108 11.9221966017 H -24.2915026415 1.5661081130 12.0505505548 H -25.5052928898 0.5752039557 11.1399458937 H -25.2857552805 0.2928445338 12.7936217904 23 # ORCA AIMD Position Step 1133, t=1133.00 fs, E_Pot=-756.29708837 Hartree Al 1.0982306340 0.7205557017 -1.9716323206 O 0.7363871590 2.5858864369 -1.5983111873 H 1.2484132794 3.3491228139 -1.2394233921 H -0.1700834129 2.5794260209 -1.2326145802 O 3.0364494580 1.1404530510 -2.2799271665 H 3.3296009819 1.3312968177 -3.2091753700 H 3.8416884006 0.9937521123 -1.7358843207 O -0.4907553028 0.3612083354 -1.4070752169 H -1.4026862573 0.1221399037 -1.6306164899 H -24.0127825302 -0.1138043555 11.7683387018 O 1.3628740797 -1.1278156629 -2.6171816451 H 2.1290191349 -1.7113080859 -2.8337371585 H 0.5991830374 -1.6893925602 -2.3499677868 O 0.8475845801 1.2490405412 -3.8622921319 H 0.5009257472 0.6546407477 -4.5632928007 H 0.4335084790 2.1281766864 -3.9966921230 O 1.5840721113 0.3308371988 -0.1211849061 H 2.2719720558 -0.0706346564 0.4374697943 H 0.6930324734 0.2074350010 0.2866392732 N -24.7480798530 0.6044429206 11.9360438351 H -24.2833160174 1.5638516699 12.0749740555 H -25.4722327909 0.5675334535 11.1473437035 H -25.2560747736 0.2904216165 12.8130847200 23 # ORCA AIMD Position Step 1134, t=1134.00 fs, E_Pot=-756.29833098 Hartree Al 1.1023758556 0.7215426593 -1.9740623372 O 0.7428685349 2.5844157335 -1.6005084373 H 1.2578423365 3.3456902884 -1.2421942850 H -0.1717527149 2.5728816916 -1.2342677134 O 3.0417823418 1.1386868158 -2.2826489517 H 3.3345954682 1.3259186735 -3.2123761531 H 3.8432070218 0.9969285363 -1.7317454880 O -0.4850752546 0.3619606754 -1.4075644910 H -1.4024348885 0.1262750116 -1.6314127830 H -23.9839921525 -0.1073414318 11.7879682475 O 1.3680823317 -1.1258672257 -2.6187472923 H 2.1343023614 -1.7054132847 -2.8292901183 H 0.6047992854 -1.6906318111 -2.3493791224 O 0.8500990443 1.2494718934 -3.8654970768 H 0.5003553836 0.6510262225 -4.5586141379 H 0.4314225606 2.1279562011 -3.9938078402 O 1.5876339877 0.3305212372 -0.1244455530 H 2.2720269154 -0.0703870200 0.4345212010 H 0.6963469111 0.2168300621 0.2929807729 N -24.7255009148 0.6046753358 11.9500420485 H -24.2825122619 1.5516450826 12.0968095549 H -25.4294390533 0.5632528791 11.1608537861 H -25.2222876263 0.2928510399 12.8282837805 23 # ORCA AIMD Position Step 1135, t=1135.00 fs, E_Pot=-756.29887342 Hartree Al 1.1066751071 0.7224053970 -1.9764978206 O 0.7494636325 2.5832100084 -1.6027181789 H 1.2658737982 3.3407967721 -1.2452897030 H -0.1739337977 2.5678388875 -1.2344068753 O 3.0469304520 1.1368774541 -2.2857167799 H 3.3396349097 1.3205498816 -3.2114580098 H 3.8441473802 1.0006744615 -1.7278119731 O -0.4799384577 0.3626271141 -1.4080497120 H -1.3995111782 0.1312251000 -1.6322914794 H -23.9546535021 -0.0997425444 11.8056646278 O 1.3732731895 -1.1239573441 -2.6203193140 H 2.1389879977 -1.6991853998 -2.8247770170 H 0.6116450775 -1.6917175624 -2.3491713695 O 0.8527088290 1.2499267579 -3.8685942983 H 0.4996730921 0.6463375111 -4.5548461554 H 0.4291495500 2.1285442302 -3.9919773584 O 1.5911193568 0.3303608273 -0.1277004542 H 2.2750719851 -0.0716156607 0.4339546524 H 0.7000024305 0.2249109052 0.2990156708 N -24.7033028298 0.6046477534 11.9642889194 H -24.2859636978 1.5348841949 12.1162170684 H -25.3803813555 0.5621594540 11.1780715245 H -25.1861497623 0.2991374458 12.8399436851 23 # ORCA AIMD Position Step 1136, t=1136.00 fs, E_Pot=-756.29784773 Hartree Al 1.1111287585 0.7231428489 -1.9789406331 O 0.7559321601 2.5822122231 -1.6048900574 H 1.2728149274 3.3353306240 -1.2482380234 H -0.1731626721 2.5644557522 -1.2342700783 O 3.0518390451 1.1350014038 -2.2890157269 H 3.3454091841 1.3155452694 -3.2080801070 H 3.8446871718 1.0050191149 -1.7242246321 O -0.4753957675 0.3632067704 -1.4085406365 H -1.3934237713 0.1370625780 -1.6331485911 H -23.9243252401 -0.0910366218 11.8215827783 O 1.3783374146 -1.1220432694 -2.6218673461 H 2.1445745015 -1.6937009928 -2.8206383224 H 0.6199522929 -1.6923535487 -2.3494310254 O 0.8554089027 1.2504396770 -3.8715537624 H 0.4987067459 0.6406947447 -4.5522682174 H 0.4269342672 2.1292059900 -3.9913428767 O 1.5945059966 0.3303240620 -0.1308608681 H 2.2806723043 -0.0739754432 0.4352275868 H 0.7050092927 0.2318208081 0.3039734588 N -24.6812674670 0.6039509144 11.9788751637 H -24.2892978680 1.5216382174 12.1339296117 H -25.3304784793 0.5637098166 11.1944621520 H -25.1503570921 0.3074718486 12.8503893856 23 # ORCA AIMD Position Step 1137, t=1137.00 fs, E_Pot=-756.29663960 Hartree Al 1.1157329328 0.7237539537 -1.9813935936 O 0.7620941565 2.5813468869 -1.6070094652 H 1.2793377061 3.3305352098 -1.2504387140 H -0.1671987745 2.5628110704 -1.2346786509 O 3.0564440248 1.1330238092 -2.2923787582 H 3.3528241524 1.3114375175 -3.2048751492 H 3.8450325388 1.0099724160 -1.7209978771 O -0.4713747019 0.3637268803 -1.4090272393 H -1.3853562987 0.1434470903 -1.6342653191 H -23.8926125925 -0.0812293874 11.8360378729 O 1.3832309045 -1.1200800791 -2.6233821615 H 2.1521369134 -1.6896728823 -2.8171820216 H 0.6294192139 -1.6926207466 -2.3500595103 O 0.8581751866 1.2510201676 -3.8743852635 H 0.4975741790 0.6346781725 -4.5505967103 H 0.4250669461 2.1291375783 -3.9920056726 O 1.5978781252 0.3303445708 -0.1338037876 H 2.2872867497 -0.0764893695 0.4369049698 H 0.7118163644 0.2376261198 0.3073945571 N -24.6590825102 0.6022342364 11.9938711670 H -24.2883317020 1.5198196040 12.1508817864 H -25.2855359523 0.5671030522 11.2048397044 H -25.1179404578 0.3156174101 12.8627385766 23 # ORCA AIMD Position Step 1138, t=1138.00 fs, E_Pot=-756.29701632 Hartree Al 1.1204754485 0.7242354716 -1.9838584940 O 0.7678964553 2.5805586228 -1.6090969225 H 1.2860861523 3.3274376923 -1.2514314788 H -0.1557803465 2.5629098616 -1.2357397487 O 3.0606926163 1.1309145891 -2.2956577299 H 3.3626349183 1.3087008261 -3.2042407986 H 3.8453773083 1.0155275323 -1.7180654751 O -0.4677151567 0.3642318911 -1.4094877166 H -1.3776033851 0.1497902397 -1.6361794138 H -23.8592150026 -0.0703584438 11.8494484832 O 1.3879991537 -1.1180489471 -2.6248810060 H 2.1617756269 -1.6870772712 -2.8144559638 H 0.6393078025 -1.6929224693 -2.3508017196 O 0.8609781950 1.2516433309 -3.8771228698 H 0.4965935456 0.6291264089 -4.5492028864 H 0.4237264433 2.1278255447 -3.9940521630 O 1.6013825536 0.3303540808 -0.1364214574 H 2.2931496653 -0.0780572683 0.4373764187 H 0.7200775510 0.2423033763 0.3092449041 N -24.6364527119 0.5994719132 12.0092734379 H -24.2810321976 1.5327018926 12.1674681387 H -25.2493476880 0.5714930275 11.2061069843 H -25.0913947634 0.3215398207 12.8795137497 23 # ORCA AIMD Position Step 1139, t=1139.00 fs, E_Pot=-756.29821353 Hartree Al 1.1253356408 0.7245825455 -1.9863345398 O 0.7734329686 2.5798441016 -1.6111936597 H 1.2933215693 3.3263553290 -1.2511310265 H -0.1407088952 2.5646922464 -1.2368056475 O 3.0645664402 1.1286657918 -2.2987962716 H 3.3750390211 1.3075105800 -3.2070948827 H 3.8458771228 1.0216586296 -1.7153203861 O -0.4642499973 0.3647630090 -1.4099007437 H -1.3724660785 0.1555336827 -1.6394342379 H -23.8240384437 -0.0585271895 11.8622772530 O 1.3927547872 -1.1159718042 -2.6263988302 H 2.1725815822 -1.6851687233 -2.8122620528 H 0.6487405106 -1.6937754893 -2.3513506739 O 0.8637951229 1.2522578004 -3.8798000702 H 0.4961228286 0.6248218194 -4.5474487563 H 0.4229053487 2.1252275755 -3.9975534827 O 1.6051616700 0.3303119548 -0.1386621936 H 2.2971209195 -0.0779517415 0.4355608802 H 0.7287842251 0.2457679250 0.3098604179 N -24.6132576727 0.5960816896 12.0249570870 H -24.2683319137 1.5564765514 12.1831285280 H -25.2218910769 0.5761600622 11.1996576412 H -25.0717655254 0.3240665208 12.9011147325 23 # ORCA AIMD Position Step 1140, t=1140.00 fs, E_Pot=-756.29834861 Hartree Al 1.1302868506 0.7247895827 -1.9888193112 O 0.7789184185 2.5792589192 -1.6133467891 H 1.3008208171 3.3267587482 -1.2498889782 H -0.1252661359 2.5680269313 -1.2366783944 O 3.0680989970 1.1262955704 -2.3018602412 H 3.3894988741 1.3076388000 -3.2123602973 H 3.8465834328 1.0283441989 -1.7126690601 O -0.4608867231 0.3653388262 -1.4102629286 H -1.3709424488 0.1604606241 -1.6442722103 H -23.7872968427 -0.0458502133 11.8750069133 O 1.3976245639 -1.1139042937 -2.6279720873 H 2.1831299615 -1.6828530183 -2.8102821531 H 0.6570918380 -1.6955208632 -2.3514845213 O 0.8666228527 1.2528064759 -3.8824327332 H 0.4963776942 0.6221520571 -4.5450138426 H 0.4224012846 2.1217892335 -4.0025504417 O 1.6093010131 0.3302206665 -0.1405470602 H 2.2991938913 -0.0761194430 0.4313326501 H 0.7366189305 0.2479286448 0.3097625282 N -24.5896093204 0.5927203872 12.0407265680 H -24.2529021236 1.5827948608 12.1968248378 H -25.1998667531 0.5804932290 11.1908892572 H -25.0582442710 0.3231472467 12.9252670038 23 # ORCA AIMD Position Step 1141, t=1141.00 fs, E_Pot=-756.29731032 Hartree Al 1.1353040644 0.7248532186 -1.9913106066 O 0.7846005590 2.5788943518 -1.6155896149 H 1.3080671586 3.3275743832 -1.2483503521 H -0.1128764338 2.5727195005 -1.2341255930 O 3.0713718426 1.1238389110 -2.3049982302 H 3.4049221020 1.3085717840 -3.2176051995 H 3.8474060082 1.0355636621 -1.7100773033 O -0.4576489905 0.3659484889 -1.4105972137 H -1.3721122932 0.1648035075 -1.6504772734 H -23.7495325612 -0.0324238012 11.8881272251 O 1.4026924381 -1.1119155153 -2.6296216988 H 2.1921926554 -1.6792045878 -2.8082594263 H 0.6642786219 -1.6980913209 -2.3511790537 O 0.8694793786 1.2532490174 -3.8850128286 H 0.4973465590 0.6209527037 -4.5420583694 H 0.4219255222 2.1182407080 -4.0090287239 O 1.6137972174 0.3301245132 -0.1421572889 H 2.3005208780 -0.0731991060 0.4255531480 H 0.7425185452 0.2487283991 0.3093620525 N -24.5657526765 0.5899824613 12.0564195714 H -24.2373555650 1.6033403136 12.2078059607 H -25.1789711291 0.5838973181 11.1862781357 H -25.0486308247 0.3195295156 12.9480202975 23 # ORCA AIMD Position Step 1142, t=1142.00 fs, E_Pot=-756.29656690 Hartree Al 1.1403691296 0.7247745466 -1.9938077099 O 0.7906332743 2.5788407656 -1.6179165932 H 1.3146017574 3.3277242797 -1.2471833160 H -0.1054305728 2.5785253265 -1.2285631684 O 3.0744883817 1.1213315041 -2.3083620600 H 3.4200856580 1.3097574969 -3.2203250072 H 3.8481121013 1.0433023405 -1.7075624806 O -0.4546464459 0.3665612040 -1.4109424293 H -1.3737529443 0.1690752294 -1.6575088046 H -23.7116092186 -0.0182869421 11.9021222178 O 1.4079639784 -1.1100653668 -2.6313443069 H 2.1992792039 -1.6738426614 -2.8061158138 H 0.6707815131 -1.7009912287 -2.3506261937 O 0.8723924012 1.2535783965 -3.8875128253 H 0.4988134249 0.6205683711 -4.5391565080 H 0.4212659950 2.1152620727 -4.0168893264 O 1.6185564665 0.3300917195 -0.1435988197 H 2.3029597137 -0.0702659888 0.4197182641 H 0.7461554754 0.2481709035 0.3087358939 N -24.5419291109 0.5882380060 12.0719508540 H -24.2233586918 1.6126023433 12.2159642379 H -25.1557638893 0.5857799800 11.1907866496 H -25.0402530312 0.3142095627 12.9654016297 23 # ORCA AIMD Position Step 1143, t=1143.00 fs, E_Pot=-756.29718633 Hartree Al 1.1454589810 0.7245575507 -1.9963067382 O 0.7969865294 2.5791579292 -1.6202689718 H 1.3203474614 3.3266342384 -1.2468206392 H -0.1022479365 2.5851122897 -1.2205200112 O 3.0775407993 1.1187970719 -2.3120344396 H 3.4340534170 1.3108407727 -3.2190849232 H 3.8483666789 1.0515416853 -1.7051645591 O -0.4519966619 0.3671456340 -1.4113402458 H -1.3734700406 0.1737951374 -1.6647573095 H -23.6745859095 -0.0035057377 11.9174230858 O 1.4133662356 -1.1083848778 -2.6331153354 H 2.2048477754 -1.6670763461 -2.8039908185 H 0.6773647762 -1.7034957722 -2.3501308579 O 0.8753819758 1.2538232246 -3.8899007250 H 0.5004733071 0.6201001119 -4.5370608576 H 0.4204187356 2.1132026758 -4.0259243862 O 1.6234395183 0.3301845356 -0.1449538195 H 2.3082260219 -0.0683541793 0.4152922868 H 0.7480270996 0.2463121391 0.3075722834 N -24.5182977889 0.5876002294 12.0872888606 H -24.2114491718 1.6088265374 12.2218591119 H -25.1285527273 0.5855927444 11.2065812318 H -25.0308392749 0.3079810227 12.9748292819 23 # ORCA AIMD Position Step 1144, t=1144.00 fs, E_Pot=-756.29862984 Hartree Al 1.1505441241 0.7242108982 -1.9987991497 O 0.8034638274 2.5798621484 -1.6225478758 H 1.3256939663 3.3244060387 -1.2473627617 H -0.1005285911 2.5920607704 -1.2115068921 O 3.0805854281 1.1162427753 -2.3159949788 H 3.4464256666 1.3117884670 -3.2140938806 H 3.8478400243 1.0602294105 -1.7028780558 O -0.4497516182 0.3676858398 -1.4118170924 H -1.3699136242 0.1792207108 -1.6718392231 H -23.6394922922 0.0116816488 11.9343400793 O 1.4187803115 -1.1068666486 -2.6348998858 H 2.2101059151 -1.6597651793 -2.8021901260 H 0.6846822538 -1.7049730953 -2.3499711441 O 0.8784431473 1.2540312976 -3.8921598036 H 0.5021222950 0.6187838322 -4.5363526843 H 0.4196416391 2.1119599550 -4.0358080897 O 1.6283324255 0.3304272748 -0.1462428331 H 2.3169483742 -0.0679239663 0.4129601437 H 0.7492114103 0.2432323705 0.3053425918 N -24.4949162091 0.5879402597 12.1024276254 H -24.2011181255 1.5941263624 12.2266223090 H -25.0975824312 0.5828740885 11.2327304826 H -25.0190267155 0.3012221971 12.9757947948 23 # ORCA AIMD Position Step 1145, t=1145.00 fs, E_Pot=-756.29927853 Hartree Al 1.1555899662 0.7237445481 -2.0012738302 O 0.8098085474 2.5809308395 -1.6246574036 H 1.3314267953 3.3217472687 -1.2485891371 H -0.0969500581 2.5989101602 -1.2033061869 O 3.0836322572 1.1136559713 -2.3201309785 H 3.4574220434 1.3129022224 -3.2071266368 H 3.8463086835 1.0693073072 -1.7005752332 O -0.4478571923 0.3681880625 -1.4123742482 H -1.3633412633 0.1852668067 -1.6787822810 H -23.6070315766 0.0267819500 11.9530172457 O 1.4240960896 -1.1054706232 -2.6366697877 H 2.2164841423 -1.6529335141 -2.8010510315 H 0.6929752568 -1.7051613544 -2.3502699407 O 0.8815424894 1.2542446288 -3.8943050305 H 0.5038084560 0.6163039608 -4.5371438671 H 0.4193733725 2.1110727588 -4.0461526648 O 1.6332060939 0.3307943174 -0.1474197550 H 2.3282536010 -0.0686211418 0.4122853770 H 0.7508658713 0.2389929046 0.3015687410 N -24.4717306635 0.5889078105 12.1173919446 H -24.1909514958 1.5743558742 12.2318354642 H -25.0649389831 0.5772565550 11.2652843007 H -25.0045783900 0.2938103666 12.9699854241 23 # ORCA AIMD Position Step 1146, t=1146.00 fs, E_Pot=-756.29841433 Hartree Al 1.1605636808 0.7231697512 -2.0037204674 O 0.8158199323 2.5823217495 -1.6265360395 H 1.3384437892 3.3195900007 -1.2501500823 H -0.0891439184 2.6052501648 -1.1972943731 O 3.0866549657 1.1110108469 -2.3242806913 H 3.4677035317 1.3147002753 -3.2008835012 H 3.8437240946 1.0786980366 -1.6980092153 O -0.4461593428 0.3686779420 -1.4129898650 H -1.3554982379 0.1915514195 -1.6860151890 H -23.5773456909 0.0409992162 11.9734079820 O 1.4292682339 -1.1041448121 -2.6384172197 H 2.2249462973 -1.6473000956 -2.8007994332 H 0.7019617509 -1.7042857660 -2.3509475331 O 0.8846275991 1.2544763207 -3.8963862720 H 0.5058780907 0.6129017129 -4.5390087554 H 0.4200837623 2.1099835641 -4.0565645023 O 1.6381238531 0.3312259237 -0.1484058748 H 2.3401694079 -0.0695002658 0.4120136190 H 0.7537828847 0.2336103672 0.2960519826 N -24.4485779567 0.5900029545 12.1322469771 H -24.1789475308 1.5581255358 12.2393043428 H -25.0340989839 0.5684700364 11.2979213439 H -24.9883322100 0.2851489045 12.9609989106 23 # ORCA AIMD Position Step 1147, t=1147.00 fs, E_Pot=-756.29753343 Hartree Al 1.1654372435 0.7224972047 -2.0061318604 O 0.8214315262 2.5840001858 -1.6281707904 H 1.3474095687 3.3186158368 -1.2518015318 H -0.0765789968 2.6108075017 -1.1939722445 O 3.0896169434 1.1082810010 -2.3283039892 H 3.4779658137 1.3176798954 -3.1978300012 H 3.8402064501 1.0883323635 -1.6948661837 O -0.4444577413 0.3691881942 -1.4136310027 H -1.3487640610 0.1975960257 -1.6941733189 H -23.5499392423 0.0533188036 11.9952912393 O 1.4343435412 -1.1028511569 -2.6401599578 H 2.2354728674 -1.6429361237 -2.8014428557 H 0.7109534213 -1.7029797432 -2.3517559026 O 0.8876463579 1.2547039175 -3.8984726802 H 0.5088560963 0.6091927895 -4.5411836961 H 0.4221014161 2.1083339887 -4.0667187651 O 1.6432010879 0.3316625123 -0.1491410639 H 2.3505802223 -0.0695514070 0.4107998488 H 0.7581101021 0.2270395233 0.2889739073 N -24.4252355194 0.5907765634 12.1470634642 H -24.1634158745 1.5537058138 12.2505871513 H -25.0086554571 0.5563760081 11.3238398077 H -24.9717940583 0.2743588608 12.9534734409 23 # ORCA AIMD Position Step 1148, t=1148.00 fs, E_Pot=-756.29821996 Hartree Al 1.1701851022 0.7217373687 -2.0085027213 O 0.8267337605 2.5859578198 -1.6295931579 H 1.3584792816 3.3189037839 -1.2535829385 H -0.0607390885 2.6154887832 -1.1928266234 O 3.0925034716 1.1054584775 -2.3321463801 H 3.4884395469 1.3220353947 -3.1990170745 H 3.8359798788 1.0981541310 -1.6908801056 O -0.4425894721 0.3697418293 -1.4142739420 H -1.3449007301 0.2030709981 -1.7037401358 H -23.5238339426 0.0626882014 12.0183066852 O 1.4394376840 -1.1015818385 -2.6419322024 H 2.2470473429 -1.6392871507 -2.8027773929 H 0.7191593484 -1.7020255373 -2.3523963928 O 0.8905638008 1.2548791608 -3.9006263487 H 0.5132384019 0.6058310918 -4.5429161659 H 0.4255084531 2.1061488497 -4.0763963325 O 1.6485441132 0.3320741502 -0.1496215404 H 2.3581161940 -0.0681855093 0.4078783673 H 0.7633620503 0.2191895955 0.2808479199 N -24.4015495790 0.5911054831 12.1618278548 H -24.1442012570 1.5644142426 12.2664036656 H -24.9902811419 0.5411239753 11.3388151911 H -24.9563616348 0.2607343999 12.9516193785 23 # ORCA AIMD Position Step 1149, t=1149.00 fs, E_Pot=-756.29949538 Hartree Al 1.1747796274 0.7209015912 -2.0108272463 O 0.8319447713 2.5882126514 -1.6308682895 H 1.3712321512 3.3198875872 -1.2558267423 H -0.0446846776 2.6193759539 -1.1924827794 O 3.0953414119 1.1025635766 -2.3358613128 H 3.4986338474 1.3275067475 -3.2035524916 H 3.8312641708 1.1081385053 -1.6859544339 O -0.4404983224 0.3703396686 -1.4149232511 H -1.3439969721 0.2079820058 -1.7147081860 H -23.4978959997 0.0682914098 12.0420178895 O 1.4446748790 -1.1003605023 -2.6437669936 H 2.2581464828 -1.6355117715 -2.8044893370 H 0.7260649216 -1.7020123273 -2.3526703660 O 0.8933728230 1.2549480104 -3.9028786800 H 0.5192881802 0.6031730405 -4.5437998929 H 0.4301215019 2.1038608475 -4.0854990613 O 1.6541985400 0.3324752682 -0.1499101765 H 2.3626623132 -0.0655008189 0.4034218314 H 0.7686513102 0.2099537031 0.2723460074 N -24.3775811640 0.5912775251 12.1763946473 H -24.1231066474 1.5863505244 12.2863650229 H -24.9772563341 0.5233672280 11.3434674778 H -24.9423792237 0.2443404350 12.9575848144 23 # ORCA AIMD Position Step 1150, t=1150.00 fs, E_Pot=-756.29960961 Hartree Al 1.1791962561 0.7200029458 -2.0131006591 O 0.8373259566 2.5907914334 -1.6320732363 H 1.3848860472 3.3206921551 -1.2589790562 H -0.0318407483 2.6226719756 -1.1912600917 O 3.0981936290 1.0996383345 -2.3395707340 H 3.5075510321 1.3334807085 -3.2091816033 H 3.8261906474 1.1182783749 -1.6802475132 O -0.4382420586 0.3709614389 -1.4156152999 H -1.3444270712 0.2126437315 -1.7265115653 H -23.4713643824 0.0698943910 12.0660283482 O 1.4501266835 -1.0992288282 -2.6456795176 H 2.2674754310 -1.6309509710 -2.8063089277 H 0.7317312816 -1.7030598066 -2.3526072604 O 0.8960951185 1.2548720688 -3.9052219584 H 0.5269469663 0.6011263393 -4.5439362799 H 0.4355974892 2.1021109228 -4.0940228314 O 1.6601233337 0.3329193502 -0.1501208424 H 2.3653568802 -0.0622632504 0.3985042014 H 0.7731649760 0.1992765014 0.2640484272 N -24.3536172067 0.5917387268 12.1905798601 H -24.1028639853 1.6111465499 12.3093035135 H -24.9651596119 0.5042980873 11.3425327423 H -24.9285609859 0.2263913565 12.9705954911 23 # ORCA AIMD Position Step 1151, t=1151.00 fs, E_Pot=-756.29868880 Hartree Al 1.1834227264 0.7190583098 -2.0153216743 O 0.8430672865 2.5937079688 -1.6332628359 H 1.3986086215 3.3205509412 -1.2633757671 H -0.0243770338 2.6256284074 -1.1879773850 O 3.1011332410 1.0967264222 -2.3433978174 H 3.5141872687 1.3392701674 -3.2134418002 H 3.8207671558 1.1285901024 -1.6741473254 O -0.4359335965 0.3715785022 -1.4163989715 H -1.3438724326 0.2174750406 -1.7383305940 H -23.4442075137 0.0680320460 12.0900742901 O 1.4557844218 -1.0982280162 -2.6476615914 H 2.2744907735 -1.6254219499 -2.8081121740 H 0.7367981324 -1.7047979403 -2.3524779357 O 0.8987721887 1.2546428250 -3.9076160261 H 0.5358702169 0.5991900287 -4.5438943605 H 0.4415912104 2.1014683902 -4.1020206068 O 1.6662018264 0.3334778104 -0.1503826221 H 2.3680955085 -0.0596163230 0.3946967361 H 0.7765831980 0.1871943083 0.2562491091 N -24.3300195524 0.5927963334 12.2042865202 H -24.0858108409 1.6304446291 12.3338222293 H -24.9490638950 0.4853919696 11.3419698635 H -24.9124788481 0.2089648981 12.9877131379 23 # ORCA AIMD Position Step 1152, t=1152.00 fs, E_Pot=-756.29815033 Hartree Al 1.1874493236 0.7180859917 -2.0174892792 O 0.8491884452 2.5969455439 -1.6344402614 H 1.4118513184 3.3192175982 -1.2690366352 H -0.0219482121 2.6284304288 -1.1826322851 O 3.1042097852 1.0938550484 -2.3474019276 H 3.5180135186 1.3444171592 -3.2147684044 H 3.8149089303 1.1390997105 -1.6681989804 O -0.4336603262 0.3721693735 -1.4173182544 H -1.3404188429 0.2227941266 -1.7494339308 H -23.4172289955 0.0639780601 12.1140377476 O 1.4615645503 -1.0973785168 -2.6496864706 H 2.2796177793 -1.6193277461 -2.8099669318 H 0.7421864820 -1.7065829544 -2.3526755618 O 0.9014493617 1.2542835775 -3.9100068105 H 0.5455573457 0.5966838187 -4.5444932756 H 0.4478854537 2.1021781745 -4.1095472093 O 1.6722935927 0.3342064922 -0.1507896001 H 2.3726131133 -0.0585850393 0.3933705286 H 0.7791959195 0.1738681267 0.2488875430 N -24.3070537715 0.5944879148 12.2175414879 H -24.0731933246 1.6388032836 12.3586951364 H -24.9254184972 0.4680664036 11.3463969594 H -24.8916830174 0.1942865347 13.0054543379 23 # ORCA AIMD Position Step 1153, t=1153.00 fs, E_Pot=-756.29879706 Hartree Al 1.1912709291 0.7171076408 -2.0196022585 O 0.8555367193 2.6004471975 -1.6355602852 H 1.4244741507 3.3170803921 -1.2756173459 H -0.0218953706 2.6311968810 -1.1763767266 O 3.1074248905 1.0910278275 -2.3515504480 H 3.5192092885 1.3488616180 -3.2130531811 H 3.8085672932 1.1498175800 -1.6629463128 O -0.4314328155 0.3727278552 -1.4183886351 H -1.3335266887 0.2286559535 -1.7595226670 H -23.3916803342 0.0594384604 12.1378671591 O 1.4673414323 -1.0966698527 -2.6517192123 H 2.2840353251 -1.6135047748 -2.8120924375 H 0.7486990796 -1.7078355547 -2.3535627299 O 0.9041559252 1.2538349764 -3.9123470284 H 0.5555504999 0.5931204731 -4.5464432958 H 0.4544611207 2.1040123789 -4.1166155943 O 1.6782938705 0.3351122976 -0.1513632036 H 2.3795285967 -0.0595531852 0.3949823084 H 0.7818239477 0.1595951014 0.2416613418 N -24.2848212831 0.5966134383 12.2304536766 H -24.0651359685 1.6344500890 12.3830264106 H -24.8927700997 0.4534515060 11.3580547591 H -24.8646718174 0.1840703370 13.0211192622 23 # ORCA AIMD Position Step 1154, t=1154.00 fs, E_Pot=-756.30001483 Hartree Al 1.1948788933 0.7161457400 -2.0216570718 O 0.8618751598 2.6041225008 -1.6365655448 H 1.4367097277 3.3150311868 -1.2824995148 H -0.0206661407 2.6340112561 -1.1708293272 O 3.1107245104 1.0882213802 -2.3557256712 H 3.5186535562 1.3529912646 -3.2096550361 H 3.8018301752 1.1607579545 -1.6587817915 O -0.4291684374 0.3732641970 -1.4195926904 H -1.3241675937 0.2348582732 -1.7688301393 H -23.3686431412 0.0561379767 12.1615021684 O 1.4730004109 -1.0960643341 -2.6537321714 H 2.2891491171 -1.6088783566 -2.8147556939 H 0.7566628772 -1.7083375926 -2.3553149089 O 0.9068963107 1.2533311904 -3.9146145642 H 0.5656008241 0.5885075508 -4.5500414190 H 0.4614451668 2.1063655258 -4.1232101310 O 1.6841800582 0.3361445294 -0.1520430810 H 2.3879753139 -0.0620576411 0.3987923737 H 0.7854108581 0.1447416206 0.2342015229 N -24.2632589772 0.5987997337 12.2431744629 H -24.0607666605 1.6194529682 12.4063673127 H -24.8519340638 0.4421971201 11.3764524241 H -24.8314225175 0.1790605222 13.0335246689 23 # ORCA AIMD Position Step 1155, t=1155.00 fs, E_Pot=-756.30045329 Hartree Al 1.1982683931 0.7152231970 -2.0236510568 O 0.8680019823 2.6078700907 -1.6374223655 H 1.4488968522 3.3140653992 -1.2890142848 H -0.0154251010 2.6370025522 -1.1672753355 O 3.1140135175 1.0853946432 -2.3597670879 H 3.5176395264 1.3574971358 -3.2068388306 H 3.7949998338 1.1719266185 -1.6558578770 O -0.4267191098 0.3737987205 -1.4208852956 H -1.3144620233 0.2410216592 -1.7780284683 H -23.3484653336 0.0554413106 12.1848322634 O 1.4784919493 -1.0955153396 -2.6557177433 H 2.2958979742 -1.6060328153 -2.8181329942 H 0.7657974700 -1.7083610674 -2.3578660945 O 0.9096557638 1.2527783527 -3.9168184460 H 0.5757207125 0.5834457781 -4.5550508813 H 0.4689902720 2.1084985918 -4.1293195603 O 1.6900044450 0.3372141056 -0.1527227726 H 2.3960975874 -0.0650448758 0.4032268506 H 0.7906729159 0.1296956509 0.2262698645 N -24.2421628001 0.6005684976 12.2558833968 H -24.0584008633 1.5994665635 12.4288027897 H -24.8058083023 0.4343407703 11.3984441528 H -24.7934534694 0.1788490816 13.0431915403 23 # ORCA AIMD Position Step 1156, t=1156.00 fs, E_Pot=-756.29959839 Hartree Al 1.2014325443 0.7143580006 -2.0255826629 O 0.8738385611 2.6116094888 -1.6381408184 H 1.4612102499 3.3148742999 -1.2946756941 H -0.0050809520 2.6403550171 -1.1661134983 O 3.1171921118 1.0825030810 -2.3635403907 H 3.5173696723 1.3630817566 -3.2067286046 H 3.7885449459 1.1833625124 -1.6540850461 O -0.4239297483 0.3743519114 -1.4222217880 H -1.3065218841 0.2467970687 -1.7878404488 H -23.3303613801 0.0580585425 12.2077156495 O 1.4838606889 -1.0949902019 -2.6576947089 H 2.3042845834 -1.6049220031 -2.8222149593 H 0.7753257347 -1.7085778874 -2.3609374566 O 0.9124166726 1.2521498387 -3.9189891224 H 0.5861049450 0.5789050351 -4.5608706339 H 0.4771484343 2.1098479527 -4.1349967228 O 1.6958568547 0.3382352643 -0.1533020756 H 2.4020717788 -0.0674218772 0.4066543858 H 0.7977709414 0.1147563103 0.2178291628 N -24.2212209948 0.6014389013 12.2687748243 H -24.0558980300 1.5826958345 12.4509433555 H -24.7588411192 0.4292342410 11.4187096061 H -24.7536190481 0.1818510797 13.0522420251 23 # ORCA AIMD Position Step 1157, t=1157.00 fs, E_Pot=-756.29864469 Hartree Al 1.2043742480 0.7135656083 -2.0274547969 O 0.8794655893 2.6153019645 -1.6387736575 H 1.4733869836 3.3175040122 -1.2993518700 H 0.0094125089 2.6443351606 -1.1666993926 O 3.1201975046 1.0795235500 -2.3670042148 H 3.5184072210 1.3700723513 -3.2101722926 H 3.7830149927 1.1951231544 -1.6532204984 O -0.4207146330 0.3749316535 -1.4235782345 H -1.3014705498 0.2520112142 -1.7986511292 H -23.3124285398 0.0639758861 12.2299961196 O 1.4892224322 -1.0944858244 -2.6596989305 H 2.3133948732 -1.6049013358 -2.8268050272 H 0.7843316909 -1.7097742727 -2.3641912792 O 0.9151733308 1.2513973963 -3.9211566536 H 0.5969654311 0.5758516274 -4.5668517984 H 0.4858080148 2.1102069352 -4.1403728048 O 1.7018094423 0.3391556011 -0.1537322782 H 2.4049551646 -0.0685245757 0.4080461076 H 0.8063396802 0.1001221330 0.2090643306 N -24.2000972570 0.6011103315 12.2820159645 H -24.0513608870 1.5767521462 12.4734737341 H -24.7156905484 0.4258276051 11.4315213315 H -24.7154874554 0.1856935046 13.0637080115 23 # ORCA AIMD Position Step 1158, t=1158.00 fs, E_Pot=-756.29881366 Hartree Al 1.2070992778 0.7128577223 -2.0292724397 O 0.8850962997 2.6189480475 -1.6394083456 H 1.4847710401 3.3214156630 -1.3032321878 H 0.0253771369 2.6492378175 -1.1675006285 O 3.1230265131 1.0764709372 -2.3702272734 H 3.5204451708 1.3781999201 -3.2162470672 H 3.7788646486 1.2072571228 -1.6530516838 O -0.4170958086 0.3755292015 -1.4249715970 H -1.2987592559 0.2567445601 -1.8101799250 H -23.2920786320 0.0725998678 12.2515213014 O 1.4947039571 -1.0940320476 -2.6617652972 H 2.3218813162 -1.6050398978 -2.8316094056 H 0.7921709054 -1.7124778914 -2.3673996891 O 0.9179396687 1.2504726019 -3.9233311061 H 0.6083722862 0.5748710230 -4.5726198756 H 0.4946882361 2.1097808131 -4.1456456091 O 1.7078819333 0.3399712172 -0.1540317498 H 2.4051052629 -0.0683658180 0.4073280096 H 0.8155579109 0.0858950299 0.2003067893 N -24.1785708889 0.5996508246 12.2956740650 H -24.0438574722 1.5845300158 12.4963797188 H -24.6793596205 0.4232713975 11.4335896246 H -24.6823743354 0.1879765582 13.0802818059 23 # ORCA AIMD Position Step 1159, t=1159.00 fs, E_Pot=-756.29949006 Hartree Al 1.2096162540 0.7122448085 -2.0310404583 O 0.8909924178 2.6225672055 -1.6401435828 H 1.4945652233 3.3257903004 -1.3066680002 H 0.0394143557 2.6553220907 -1.1666348246 O 3.1257290294 1.0733960614 -2.3733463756 H 3.5225341939 1.3866980581 -3.2227481458 H 3.7763110765 1.2197570334 -1.6535368779 O -0.4131870171 0.3761229976 -1.4264510991 H -1.2965349251 0.2612500970 -1.8215745226 H -23.2668374487 0.0831011434 12.2721589724 O 1.5003769817 -1.0936836306 -2.6639091737 H 2.3286262896 -1.6045334962 -2.8363687782 H 0.7987762158 -1.7166735704 -2.3705752671 O 0.9207457371 1.2493485530 -3.9254920446 H 0.6201775780 0.5759624541 -4.5782519075 H 0.5034211681 2.1090519567 -4.1510254435 O 1.7140225250 0.3407210016 -0.1542779756 H 2.4040926274 -0.0676142894 0.4053533422 H 0.8244563706 0.0721482925 0.1919170879 N -24.1566675079 0.5974961173 12.3096773404 H -24.0335859465 1.6023274591 12.5185108813 H -24.6498675946 0.4214737742 11.4264184396 H -24.6561863917 0.1872686101 13.1027355445 23 # ORCA AIMD Position Step 1160, t=1160.00 fs, E_Pot=-756.29950657 Hartree Al 1.2119348622 0.7117356961 -2.0327621801 O 0.8973374281 2.6261750804 -1.6410479502 H 1.5022452144 3.3299933462 -1.3099553994 H 0.0490703053 2.6627156728 -1.1627676110 O 3.1283816406 1.0703623556 -2.3764910412 H 3.5236121973 1.3946810062 -3.2273463126 H 3.7752398382 1.2325399689 -1.6548753559 O -0.4091243253 0.3766896061 -1.4280733627 H -1.2926839750 0.2657978159 -1.8318330930 H -23.2354141979 0.0949414530 12.2918496333 O 1.5062256231 -1.0935011973 -2.6661192503 H 2.3332760614 -1.6030267341 -2.8409770240 H 0.8046835591 -1.7217726617 -2.3739795344 O 0.9236281854 1.2480337319 -3.9275945987 H 0.6320563897 0.5785567374 -4.5842665846 H 0.5116867902 2.1085353495 -4.1566691804 O 1.7201247052 0.3414645099 -0.1545737445 H 2.4041241820 -0.0673064002 0.4034971420 H 0.8322764404 0.0589898811 0.1841377742 N -24.1346244854 0.5951875436 12.3238875194 H -24.0213412173 1.6224849398 12.5381051441 H -24.6247430714 0.4209992101 11.4156685153 H -24.6367237200 0.1836821674 13.1290672182 23 # ORCA AIMD Position Step 1161, t=1161.00 fs, E_Pot=-756.29889203 Hartree Al 1.2140701992 0.7113391897 -2.0344403132 O 0.9041434491 2.6297715646 -1.6421215044 H 1.5077954810 3.3338471710 -1.3132040315 H 0.0541591746 2.6713496263 -1.1558741007 O 3.1310563217 1.0674220255 -2.3797273652 H 3.5229685284 1.4015151163 -3.2286172633 H 3.7752766109 1.2454354438 -1.6574120214 O -0.4049988919 0.3772132171 -1.4298734327 H -1.2859144909 0.2705294443 -1.8402859365 H -23.1984150145 0.1082193998 12.3106403963 O 1.5121600846 -1.0935294627 -2.6683645676 H 2.3363828475 -1.6006996289 -2.8455201406 H 0.8107371981 -1.7268807859 -2.3780012002 O 0.9266175452 1.2465700339 -3.9295889486 H 0.6436342484 0.5817816459 -4.5913907526 H 0.5193351481 2.1085214075 -4.1626155219 O 1.7260736889 0.3422455340 -0.1550004434 H 2.4070920977 -0.0683330143 0.4029410043 H 0.8387545451 0.0466263856 0.1770351955 N -24.1127121901 0.5931205226 12.3382073682 H -24.0079335865 1.6374304653 12.5536440401 H -24.6007272688 0.4225034426 11.4082103479 H -24.6220457841 0.1785400103 13.1552450077 23 # ORCA AIMD Position Step 1162, t=1162.00 fs, E_Pot=-756.29849397 Hartree Al 1.2160418696 0.7110637552 -2.0360766765 O 0.9112420196 2.6333379712 -1.6432916292 H 1.5117587918 3.3377018117 -1.3163072744 H 0.0568626621 2.6809361061 -1.1473329820 O 3.1337948301 1.0645989279 -2.3830334504 H 3.5204936856 1.4070670756 -3.2266097824 H 3.7759398826 1.2582128583 -1.6614613465 O -0.4008177968 0.3776898348 -1.4318470186 H -1.2763589651 0.2753954214 -1.8468901823 H -23.1582822287 0.1235921102 12.3286721580 O 1.5180563879 -1.0937803664 -2.6706079765 H 2.3391928806 -1.5981454198 -2.8502414008 H 0.8176681406 -1.7311908433 -2.3829776378 O 0.9297253546 1.2450161569 -3.9314445293 H 0.6546488229 0.5848562707 -4.6001976695 H 0.5264330126 2.1089424814 -4.1687575876 O 1.7318007618 0.3430595541 -0.1555741855 H 2.4136558941 -0.0709272044 0.4039611823 H 0.8441794458 0.0353706585 0.1705180793 N -24.0910768902 0.5914605495 12.3526156327 H -23.9939344607 1.6422671112 12.5643788986 H -24.5752204164 0.4262636351 11.4094102966 H -24.6095259833 0.1735032397 13.1769207907 23 # ORCA AIMD Position Step 1163, t=1163.00 fs, E_Pot=-756.29888725 Hartree Al 1.2178690466 0.7109155490 -2.0376712028 O 0.9183731584 2.6368454421 -1.6444501756 H 1.5150467368 3.3422425117 -1.3190324382 H 0.0604389084 2.6910194524 -1.1392250515 O 3.1365953035 1.0618840583 -2.3863101680 H 3.5166740626 1.4117474534 -3.2228396854 H 3.7768309242 1.2706275474 -1.6671107366 O -0.3965063199 0.3781261842 -1.4339518742 H -1.2654837675 0.2801845087 -1.8522140007 H -23.1184056616 0.1417859760 12.3461263807 O 1.5238085207 -1.0942314348 -2.6728212921 H 2.3431216289 -1.5960638727 -2.8554311598 H 0.8257412331 -1.7343169515 -2.3890432397 O 0.9329381080 1.2434233964 -3.9331688550 H 0.6650683699 0.5874367538 -4.6107677281 H 0.5332123209 2.1094265891 -4.1748657952 O 1.7373110324 0.3438469415 -0.1562362453 H 2.4229559679 -0.0744960934 0.4057061348 H 0.8491898432 0.0255868499 0.1644302050 N -24.0697026478 0.5901837646 12.3671366403 H -23.9796626462 1.6356246237 12.5704607448 H -24.5469221735 0.4320116209 11.4218346944 H -24.5968529784 0.1698141336 13.1909375088 23 # ORCA AIMD Position Step 1164, t=1164.00 fs, E_Pot=-756.29980839 Hartree Al 1.2195720272 0.7108987397 -2.0392220247 O 0.9253085757 2.6402728233 -1.6454988856 H 1.5185487302 3.3480617649 -1.3212141449 H 0.0675909134 2.7010995191 -1.1333987260 O 3.1394175447 1.0592441896 -2.3894235166 H 3.5123453433 1.4163315005 -3.2197208819 H 3.7777799436 1.2824723258 -1.6740925304 O -0.3919501193 0.3785332948 -1.4361225740 H -1.2554757251 0.2846141435 -1.8571764935 H -23.0819498846 0.1630510127 12.3631749700 O 1.5293766713 -1.0948399393 -2.6749977297 H 2.3490945212 -1.5948771632 -2.8612754669 H 0.8346046949 -1.7364577571 -2.3960673476 O 0.9362220408 1.2418162781 -3.9348108326 H 0.6751046135 0.5897208232 -4.6225646602 H 0.5399520825 2.1095125834 -4.1806533556 O 1.7426660887 0.3445171194 -0.1568867405 H 2.4331349023 -0.0779178569 0.4066161557 H 0.8544834967 0.0176018933 0.1586729559 N -24.0484490276 0.5891379010 12.3818077449 H -23.9652317164 1.6197625207 12.5729055405 H -24.5159786941 0.4389323399 11.4448695785 H -24.5826352721 0.1678949347 13.1961499958 23 # ORCA AIMD Position Step 1165, t=1165.00 fs, E_Pot=-756.30030783 Hartree Al 1.2211749092 0.7110145116 -2.0407284682 O 0.9319407224 2.6436238228 -1.6463802557 H 1.5228069668 3.3552959336 -1.3229215353 H 0.0793913372 2.7107572596 -1.1307990860 O 3.1422087554 1.0566426419 -2.3922676978 H 3.5082600894 1.4215770916 -3.2195467945 H 3.7788812420 1.2936237616 -1.6818076941 O -0.3870620113 0.3789181652 -1.4382986473 H -1.2482117930 0.2884588427 -1.8625801821 H -23.0508908654 0.1868449902 12.3799611837 O 1.5348076953 -1.0955640725 -2.6771550021 H 2.3571031667 -1.5944783054 -2.8677490014 H 0.8434326579 -1.7382989831 -2.4037168253 O 0.9395364181 1.2401892852 -3.9364453019 H 0.6851235145 0.5922697701 -4.6346052695 H 0.5468687839 2.1088749769 -4.1858529001 O 1.7479419640 0.3449903063 -0.1574389869 H 2.4423089474 -0.0801049508 0.4052002169 H 0.8605331373 0.0116050827 0.1532933449 N -24.0270988957 0.5880898005 12.3966729202 H -23.9506119925 1.6002679252 12.5734672832 H -24.4838923809 0.4457344923 11.4747876887 H -24.5666428021 0.1672340652 13.1936476585 23 # ORCA AIMD Position Step 1166, t=1166.00 fs, E_Pot=-756.29973641 Hartree Al 1.2227014960 0.7112594701 -2.0421906985 O 0.9383197752 2.6469345378 -1.6470922212 H 1.5278848421 3.3634856719 -1.3245142439 H 0.0949053073 2.7197336231 -1.1311806146 O 3.1449366442 1.0540663142 -2.3948238049 H 3.5046584629 1.4277716522 -3.2234088648 H 3.7804111615 1.3040464813 -1.6895046108 O -0.3818395601 0.3792785315 -1.4404610306 H -1.2441680531 0.2916662938 -1.8685815809 H -23.0254630093 0.2117974914 12.3966095768 O 1.5402169678 -1.0963794583 -2.6793293296 H 2.3662389584 -1.5942683709 -2.8746096042 H 0.8512530373 -1.7407228835 -2.4115911116 O 0.9428513215 1.2385178635 -3.9381481504 H 0.6954905328 0.5956451186 -4.6458477080 H 0.5540313116 2.1075072495 -4.1902818678 O 1.7531951174 0.3452315034 -0.1578612221 H 2.4493942870 -0.0804807846 0.4006806832 H 0.8673715979 0.0075827019 0.1485086311 N -24.0053949624 0.5867933631 12.4117864698 H -23.9357370010 1.5849477907 12.5743415642 H -24.4532057656 0.4508002343 11.5052891007 H -24.5498202524 0.1664334207 13.1866039852 23 # ORCA AIMD Position Step 1167, t=1167.00 fs, E_Pot=-756.29876393 Hartree Al 1.2241823200 0.7116277371 -2.0436125204 O 0.9446301068 2.6502600889 -1.6476871572 H 1.5334861212 3.3717422071 -1.3265486744 H 0.1114814360 2.7279754625 -1.1332244344 O 3.1476138554 1.0515439652 -2.3971787176 H 3.5010878952 1.4344784728 -3.2306415248 H 3.7826428582 1.3137482710 -1.6965472066 O -0.3763815004 0.3796014108 -1.4426349031 H -1.2422798592 0.2943577955 -1.8746123171 H -23.0040625983 0.2358967561 12.4132388992 O 1.5457282349 -1.0972881227 -2.6815564666 H 2.3751799512 -1.5934579208 -2.8815065803 H 0.8574432692 -1.7443571107 -2.4194267216 O 0.9461572680 1.2367781861 -3.9399690424 H 0.7064342498 0.6000606178 -4.6555953337 H 0.5613607013 2.1057335682 -4.1938619906 O 1.7584343483 0.3452642579 -0.1581953217 H 2.4545208734 -0.0792158223 0.3932890759 H 0.8746477618 0.0053330448 0.1446840598 N -23.9831145456 0.5851471098 12.4271772896 H -23.9207394231 1.5807163556 12.5775124800 H -24.4265392560 0.4525784448 11.5294786280 H -24.5339368678 0.1635499130 13.1795227881 23 # ORCA AIMD Position Step 1168, t=1168.00 fs, E_Pot=-756.29851048 Hartree Al 1.2256494943 0.7121125454 -2.0449988037 O 0.9511133146 2.6536511699 -1.6482516972 H 1.5392214068 3.3791108728 -1.3295861729 H 0.1256726473 2.7355830174 -1.1350585379 O 3.1502914002 1.0491405233 -2.3994823123 H 3.4966620723 1.4407057002 -3.2392688365 H 3.7856805034 1.3227084138 -1.7026264668 O -0.3708479223 0.3798687040 -1.4448736621 H -1.2405262252 0.2967502451 -1.8796462401 H -22.9837204817 0.2568766005 12.4299761633 O 1.5514134189 -1.0983144537 -2.6838551040 H 2.3828187830 -1.5914428772 -2.8881253942 H 0.8620197298 -1.7492737388 -2.4272023858 O 0.9494652381 1.2349646491 -3.9419179469 H 0.7179762877 0.6052209226 -4.6637220446 H 0.5686741039 2.1040975829 -4.1965967030 O 1.7636156725 0.3451634691 -0.1585460790 H 2.4589587011 -0.0771773129 0.3841771169 H 0.8817506554 0.0045279924 0.1422616965 N -23.9601953714 0.5833471425 12.4427692393 H -23.9061529554 1.5898529374 12.5840859156 H -24.4051570828 0.4501248150 11.5429424215 H -24.5207583878 0.1567868654 13.1768176977 23 # ORCA AIMD Position Step 1169, t=1169.00 fs, E_Pot=-756.29886864 Hartree Al 1.2271364436 0.7127058922 -2.0463538564 O 0.9579493201 2.6571319950 -1.6488634177 H 1.5449061114 3.3849874727 -1.3339810338 H 0.1347458041 2.7426800120 -1.1351596577 O 3.1530342711 1.0469340549 -2.4018744767 H 3.4905218301 1.4453540631 -3.2470185228 H 3.7893465416 1.3308153799 -1.7078668055 O -0.3653947171 0.3800647784 -1.4472234725 H -1.2370505699 0.2990337371 -1.8827408923 H -22.9611296424 0.2727406508 12.4469597339 O 1.5572557421 -1.0994911730 -2.6862165734 H 2.3887317736 -1.5880682228 -2.8943091676 H 0.8656754163 -1.7549254010 -2.4351420711 O 0.9527971956 1.2331015050 -3.9439650054 H 0.7299417513 0.6103672269 -4.6706801804 H 0.5757713614 2.1031439604 -4.1985254323 O 1.7686545095 0.3450290107 -0.1590466261 H 2.4645805793 -0.0756110269 0.3749714007 H 0.8880899152 0.0048190565 0.1416585480 N -23.9368529125 0.5818604060 12.4583330357 H -23.8928288278 1.6084948642 12.5940876648 H -24.3878712875 0.4435095413 11.5462517874 H -24.5108464727 0.1454436385 13.1809961051 23 # ORCA AIMD Position Step 1170, t=1170.00 fs, E_Pot=-756.29893650 Hartree Al 1.2286766984 0.7133999129 -2.0476803564 O 0.9651555720 2.6606937021 -1.6495422851 H 1.5507068609 3.3893521038 -1.3397615425 H 0.1381530347 2.7492642155 -1.1332556554 O 3.1558925122 1.0449856331 -2.4044273049 H 3.4822450956 1.4476912620 -3.2523506584 H 3.7932416702 1.3378721785 -1.7127238702 O -0.3601149777 0.3801822082 -1.4496959437 H -1.2310826094 0.3012806384 -1.8834889898 H -22.9341496622 0.2823349024 12.4643434763 O 1.5631596245 -1.1008375882 -2.6886102561 H 2.3933443135 -1.5837026764 -2.9001115519 H 0.8694608386 -1.7604270300 -2.4435818095 O 0.9561752125 1.2312404549 -3.9460581863 H 0.7420466600 0.6145452892 -4.6772559831 H 0.5825278786 2.1031785617 -4.1996762380 O 1.7734677132 0.3449444759 -0.1598064042 H 2.4729242073 -0.0755872488 0.3670392745 H 0.8933805272 0.0059423935 0.1431664557 N -23.9135255467 0.5811682884 12.4735767944 H -23.8815336132 1.6291535430 12.6068824074 H -24.3714832172 0.4337023610 11.5443380412 H -24.5027559557 0.1305046003 13.1916162065 23 # ORCA AIMD Position Step 1171, t=1171.00 fs, E_Pot=-756.29842094 Hartree Al 1.2303012163 0.7141868115 -2.0489787528 O 0.9725764622 2.6643007898 -1.6502394248 H 1.5571010841 3.3927525337 -1.3466409482 H 0.1378174629 2.7551646100 -1.1305027613 O 3.1588802170 1.0433161020 -2.4071249028 H 3.4720195126 1.4476348318 -3.2550410098 H 3.7969320303 1.3436719919 -1.7177539982 O -0.3550113085 0.3802242286 -1.4522618421 H -1.2232518345 0.3034245795 -1.8821734636 H -22.9030678206 0.2857069565 12.4822981717 O 1.5689974218 -1.1023425222 -2.6909991464 H 2.3977295491 -1.5790925674 -2.9057613586 H 0.8743066564 -1.7649991820 -2.4527948919 O 0.9596134341 1.2294434183 -3.9481510248 H 0.7540290031 0.6169910056 -4.6841702814 H 0.5889410770 2.1041411701 -4.2000530441 O 1.7780249892 0.3449404722 -0.1608651521 H 2.4842979394 -0.0774698544 0.3608173698 H 0.8977890913 0.0077759215 0.1468868118 N -23.8906499535 0.5815272430 12.4882899153 H -23.8726153053 1.6445025218 12.6217013010 H -24.3523508771 0.4220758209 11.5435003972 H -24.4934265629 0.1143124130 13.2059025735 23 # ORCA AIMD Position Step 1172, t=1172.00 fs, E_Pot=-756.29791232 Hartree Al 1.2320393521 0.7150591013 -2.0502482337 O 0.9799668544 2.6679020371 -1.6508710756 H 1.5646661412 3.3960405254 -1.3541513121 H 0.1370374841 2.7601532461 -1.1288078821 O 3.1619661950 1.0418973070 -2.4098760902 H 3.4605857491 1.4457877010 -3.2562408590 H 3.8001675366 1.3480996545 -1.7233623422 O -0.3500108792 0.3802021146 -1.4548582897 H -1.2153541883 0.3052950841 -1.8796525748 H -22.8705379293 0.2839876727 12.5009886360 O 1.5746655284 -1.1039614396 -2.6933557524 H 2.4031168805 -1.5750570249 -2.9115461638 H 0.8806452356 -1.7683300021 -2.4628689732 O 0.9631136481 1.2277594557 -3.9502259817 H 0.7657556840 0.6174669040 -4.6916872588 H 0.5951133152 2.1056275695 -4.1996548486 O 1.7823682987 0.3449844143 -0.1621826773 H 2.4975122676 -0.0807507011 0.3556407202 H 0.9019122237 0.0103402706 0.1527307148 N -23.8684696786 0.5829122442 12.5023978501 H -23.8659536329 1.6497485520 12.6379363705 H -24.3277495489 0.4099394702 11.5487303020 H -24.4795170525 0.0995660112 13.2204389971 23 # ORCA AIMD Position Step 1173, t=1173.00 fs, E_Pot=-756.29819033 Hartree Al 1.2339172041 0.7160082044 -2.0514870954 O 0.9871083426 2.6714457838 -1.6513670165 H 1.5737781481 3.3999619767 -1.3618346765 H 0.1388859179 2.7641085572 -1.1298491935 O 3.1650782347 1.0406621053 -2.4125521921 H 3.4490068717 1.4432171444 -3.2580114678 H 3.8030250670 1.3512024241 -1.7296439471 O -0.3450172868 0.3801301072 -1.4574131449 H -1.2095334931 0.3066992451 -1.8769542533 H -22.8403469471 0.2789495432 12.5205353524 O 1.5801315736 -1.1056284354 -2.6956742567 H 2.4102741345 -1.5721332935 -2.9176468464 H 0.8882402059 -1.7707332644 -2.4736585989 O 0.9666673699 1.2262079942 -3.9523012743 H 0.7772403022 0.6163673254 -4.6994477038 H 0.6011737475 2.1070664534 -4.1985253387 O 1.7865877305 0.3450044923 -0.1636687176 H 2.5104485642 -0.0843683331 0.3501913150 H 0.9065552300 0.0137382144 0.1604651975 N -23.8469936551 0.5850725505 12.5159387924 H -23.8610860616 1.6434943974 12.6552466017 H -24.2964891077 0.3982687327 11.5624364269 H -24.4586287710 0.0883973550 13.2325979302 23 # ORCA AIMD Position Step 1174, t=1174.00 fs, E_Pot=-756.29928554 Hartree Al 1.2359565168 0.7170235031 -2.0526929496 O 0.9938982514 2.6748958523 -1.6517035857 H 1.5843350799 3.4047676565 -1.3694140332 H 0.1449949922 2.7671360007 -1.1343588707 O 3.1681236567 1.0395318437 -2.4150460532 H 3.4383031674 1.4410039140 -3.2623725380 H 3.8059286676 1.3532104926 -1.7363646954 O -0.3399832776 0.3800188259 -1.4598767941 H -1.2071649386 0.3075243278 -1.8747415451 H -22.8158067751 0.2725060945 12.5409916709 O 1.5854511094 -1.1072763708 -2.6979732536 H 2.4190850824 -1.5703492359 -2.9240145689 H 0.8962911369 -1.7730440999 -2.4848362688 O 0.9702631812 1.2247767606 -3.9544161055 H 0.7885758722 0.6145313447 -4.7066424690 H 0.6071868189 2.1079562782 -4.1968021427 O 1.7907726895 0.3449303650 -0.1652323797 H 2.5210703939 -0.0872738608 0.3432240688 H 0.9124458191 0.0180716202 0.1697909913 N -23.8260578220 0.5876076520 12.5290262802 H -23.8573854282 1.6278814855 12.6735918831 H -24.2590325686 0.3875597223 11.5840919343 H -24.4299746468 0.0818214949 13.2412629042 23 # ORCA AIMD Position Step 1175, t=1175.00 fs, E_Pot=-756.30018733 Hartree Al 1.2381760112 0.7180922909 -2.0538642959 O 1.0003854249 2.6782376664 -1.6519177896 H 1.5956985884 3.4100943791 -1.3768365023 H 0.1550459835 2.7696061432 -1.1418485578 O 3.1710193048 1.0384520349 -2.4173319233 H 3.4291136348 1.4397248813 -3.2702143012 H 3.8095215382 1.3544813518 -1.7430951732 O -0.3349601453 0.3798709334 -1.4622419129 H -1.2080924871 0.3077987556 -1.8729790201 H -22.7985329370 0.2663220600 12.5623542419 O 1.5907408628 -1.1088566915 -2.7002878918 H 2.4285981500 -1.5692689584 -2.9303692941 H 0.9038170010 -1.7762488060 -2.4960177568 O 0.9738974964 1.2234344438 -3.9566040550 H 0.7998188762 0.6128661687 -4.7124142467 H 0.6130954646 2.1080363462 -4.1947383085 O 1.7949727348 0.3447273425 -0.1668228906 H 2.5282821441 -0.0889014353 0.3341454561 H 0.9199942721 0.0233643563 0.1804102342 N -23.8053963046 0.5900402919 12.5418266626 H -23.8542248021 1.6082734403 12.6932368601 H -24.2173596569 0.3777506011 11.6103417650 H -24.3945642282 0.0795066356 13.2470317122 23 # ORCA AIMD Position Step 1176, t=1176.00 fs, E_Pot=-756.29994093 Hartree Al 1.2405884779 0.7191993976 -2.0550000831 O 1.0067554509 2.6814707871 -1.6521040039 H 1.6069121645 3.4151924464 -1.3842090863 H 0.1668856629 2.7721074457 -1.1507381376 O 3.1737184494 1.0374153079 -2.4194847818 H 3.4215342388 1.4391841021 -3.2807468520 H 3.8144140110 1.3553838629 -1.7494867929 O -0.3300857447 0.3796820567 -1.4645468991 H -1.2106354086 0.3076932446 -1.8709489021 H -22.7878783548 0.2615719113 12.5846262024 O 1.5961236511 -1.1103529088 -2.7026528855 H 2.4375071154 -1.5682517678 -2.9363325835 H 0.9101255813 -1.7810298015 -2.5069369170 O 0.9775818319 1.2221469646 -3.9588709397 H 0.8109345537 0.6119842722 -4.7162843365 H 0.6187104308 2.1073817662 -4.1926829356 O 1.7991837946 0.3444132894 -0.1684483814 H 2.5323738546 -0.0894161686 0.3232306618 H 0.9291310776 0.0295375766 0.1921203211 N -23.7846936443 0.5919270976 12.5545375435 H -23.8511362535 1.5920081277 12.7146697172 H -24.1745285513 0.3682046492 11.6356181507 H -24.3550424075 0.0797402159 13.2521014323 23 # ORCA AIMD Position Step 1177, t=1177.00 fs, E_Pot=-756.29902822 Hartree Al 1.2432039726 0.7203302312 -2.0560997118 O 1.0132607620 2.6845913389 -1.6523915368 H 1.6170523007 3.4193239775 -1.3916394936 H 0.1773554142 2.7753291407 -1.1588950268 O 3.1762182832 1.0364588843 -2.4216454667 H 3.4152821220 1.4385786496 -3.2918662374 H 3.8209383693 1.3561620913 -1.7554872987 O -0.3255235465 0.3794456853 -1.4668460746 H -1.2125644119 0.3074280345 -1.8677359346 H -22.7809130255 0.2588177873 12.6078551174 O 1.6016680866 -1.1117839559 -2.7050881019 H 2.4447827557 -1.5667941961 -2.9415974167 H 0.9151900520 -1.7873899585 -2.5175351833 O 0.9813443146 1.2208960382 -3.9611836641 H 0.8217559877 0.6119826678 -4.7183890105 H 0.6237645673 2.1063057863 -4.1910255310 O 1.8033534816 0.3440531067 -0.1701711063 H 2.5348982622 -0.0896453531 0.3115044860 H 0.9393741000 0.0364247327 0.2048189655 N -23.7636792440 0.5930258124 12.5673329142 H -23.8477943452 1.5854841779 12.7382391793 H -24.1337663922 0.3580339666 11.6539389635 H -24.3151162038 0.0798147278 13.2596931633 23 # ORCA AIMD Position Step 1178, t=1178.00 fs, E_Pot=-756.29865793 Hartree Al 1.2460287263 0.7214705057 -2.0571621714 O 1.0201033598 2.6875762350 -1.6528971246 H 1.6255865710 3.4221738867 -1.3990964312 H 0.1837658468 2.7798669407 -1.1645352635 O 3.1785502748 1.0356413945 -2.4239475236 H 3.4099951600 1.4369682220 -3.3011932960 H 3.8289890549 1.3568437386 -1.7614483296 O -0.3213915206 0.3791596109 -1.4691778344 H -1.2122420417 0.3071731932 -1.8627365294 H -22.7729966717 0.2580467614 12.6321325853 O 1.6073567658 -1.1131922261 -2.7075897342 H 2.4501091387 -1.5647512834 -2.9460561819 H 0.9196786595 -1.7946035978 -2.5279506273 O 0.9852209805 1.2196906361 -3.9634749824 H 0.8320138054 0.6124500138 -4.7194545495 H 0.6279964227 2.1051751804 -4.1901249354 O 1.8074070474 0.3437346936 -0.1720778870 H 2.5380576955 -0.0907486398 0.3003137691 H 0.9499981675 0.0438231083 0.2184727660 N -23.7422767215 0.5934271969 12.5802807681 H -23.8437959343 1.5906913829 12.7636020968 H -24.0972303628 0.3467722337 11.6617417826 H -24.2784888566 0.0769557303 13.2728358016 23 # ORCA AIMD Position Step 1179, t=1179.00 fs, E_Pot=-756.29893106 Hartree Al 1.2490605173 0.7226065267 -2.0581829563 O 1.0273228500 2.6903800476 -1.6536724259 H 1.6325466626 3.4240400535 -1.4063539978 H 0.1854173969 2.7860210790 -1.1671111874 O 3.1807602368 1.0350136428 -2.4264566626 H 3.4054817764 1.4337389180 -3.3071198958 H 3.8380685291 1.3572535444 -1.7680067022 O -0.3177180901 0.3788303009 -1.4715464991 H -1.2093367637 0.3069863212 -1.8559465291 H -22.7591733709 0.2589717577 12.6575251934 O 1.6130956181 -1.1146185237 -2.7101330819 H 2.4540167757 -1.5623958141 -2.9498431398 H 0.9245965527 -1.8015473180 -2.5383942370 O 0.9892430423 1.2185663711 -3.9656630331 H 0.8414036764 0.6126861626 -4.7205172479 H 0.6312321740 2.1042099210 -4.1902450952 O 1.8112900818 0.3435294078 -0.1742340436 H 2.5436937261 -0.0936641649 0.2906958487 H 0.9603077363 0.0515682344 0.2330237566 N -23.7206972608 0.5934746746 12.5933140767 H -23.8384287703 1.6040903705 12.7894703618 H -24.0651976647 0.3349915380 11.6600522359 H -24.2475055913 0.0696441853 13.2927294775 23 # ORCA AIMD Position Step 1180, t=1180.00 fs, E_Pot=-756.29894902 Hartree Al 1.2522899956 0.7237255172 -2.0591547847 O 1.0347674953 2.6929454746 -1.6546855693 H 1.6384780504 3.4257506121 -1.4130326297 H 0.1841002183 2.7937097355 -1.1675629416 O 3.1828873493 1.0345959183 -2.4291482263 H 3.4018390499 1.4288664321 -3.3094416477 H 3.8475004043 1.3571153234 -1.7758082565 O -0.3144333572 0.3784734442 -1.4739184849 H -1.2049960391 0.3067951850 -1.8480045768 H -22.7363270894 0.2615993235 12.6839421069 O 1.6187602310 -1.1160790190 -2.7126856633 H 2.4576376118 -1.5602835463 -2.9532683705 H 0.9307779496 -1.8072035774 -2.5490013823 O 0.9934274403 1.2175704193 -3.9676820896 H 0.8496756666 0.6120686885 -4.7224596639 H 0.6334406083 2.1033547608 -4.1915195001 O 1.8150125412 0.3434545736 -0.1766408939 H 2.5523136474 -0.0985617252 0.2828243846 H 0.9698973370 0.0595827121 0.2482730373 N -23.6993233232 0.5934901925 12.6063236908 H -23.8307453136 1.6190341682 12.8140157861 H -24.0363659754 0.3242239673 11.6539285405 H -24.2222716651 0.0585152626 13.3177163468 23 # ORCA AIMD Position Step 1181, t=1181.00 fs, E_Pot=-756.29829151 Hartree Al 1.2557005837 0.7248158161 -2.0600679683 O 1.0421812210 2.6952233830 -1.6558498942 H 1.6441485182 3.4282962068 -1.4187536460 H 0.1830825379 2.8025617665 -1.1677158466 O 3.1849494422 1.0343687362 -2.4319224230 H 3.3994110759 1.4229183106 -3.3094319051 H 3.8567276114 1.3561887425 -1.7852228726 O -0.3113995018 0.3781104888 -1.4762421604 H -1.2012934844 0.3064488353 -1.8398997492 H -22.7047890893 0.2666653576 12.7110237956 O 1.6242563375 -1.1175568812 -2.7152224071 H 2.4622031192 -1.5589837204 -2.9566804986 H 0.9384946715 -1.8110800746 -2.5597627551 O 0.9977751747 1.2167387690 -3.9695104977 H 0.8567234929 0.6103791201 -4.7256011840 H 0.6347226432 2.1023038733 -4.1939509941 O 1.8186568948 0.3434634126 -0.1792285648 H 2.5628638733 -0.1047261554 0.2759181208 H 0.9788002121 0.0679224871 0.2638451783 N -23.6784505841 0.5935791402 12.6192787858 H -23.8199209643 1.6291565223 12.8355473239 H -24.0088648885 0.3162480275 11.6497156112 H -24.2010296454 0.0459561620 13.3439386633 23 # ORCA AIMD Position Step 1182, t=1182.00 fs, E_Pot=-756.29758202 Hartree Al 1.2592723176 0.7258669322 -2.0609124563 O 1.0493337818 2.6971945551 -1.6570733988 H 1.6501520442 3.4323367934 -1.4233020176 H 0.1854635248 2.8121045127 -1.1693258075 O 3.1869377273 1.0342800364 -2.4346478985 H 3.3986604949 1.4168281725 -3.3093648541 H 3.8655367567 1.3543785439 -1.7961431847 O -0.3084772857 0.3777619671 -1.4784727026 H -1.2002109833 0.3058044151 -1.8325459124 H -22.6681820950 0.2755053617 12.7381011141 O 1.6295677151 -1.1190096286 -2.7177389575 H 2.4684645082 -1.5587901972 -2.9602957670 H 0.9473025008 -1.8133960576 -2.5705003719 O 1.0022748501 1.2160799422 -3.9711796576 H 0.8626021922 0.6079314862 -4.7295262332 H 0.6352603002 2.1006289142 -4.1974453914 O 1.8223430669 0.3434692549 -0.1818845538 H 2.5733405942 -0.1109050616 0.2686796121 H 0.9874413175 0.0767421876 0.2791824456 N -23.6581213308 0.5936267746 12.6322627662 H -23.8055453832 1.6304708210 12.8529587941 H -23.9811423282 0.3124056983 11.6525037278 H -24.1813457794 0.0348684053 13.3670448874 23 # ORCA AIMD Position Step 1183, t=1183.00 fs, E_Pot=-756.29770898 Hartree Al 1.2629816596 0.7268685123 -2.0616787978 O 1.0561173297 2.6988827381 -1.6582945963 H 1.6565984619 3.4378147673 -1.4267462827 H 0.1928893256 2.8219391363 -1.1733668629 O 3.1888250181 1.0342696476 -2.4372220228 H 3.3999484153 1.4114744820 -3.3115464128 H 3.8741286339 1.3517698920 -1.8079683740 O -0.3055999581 0.3774409493 -1.4805975230 H -1.2025040397 0.3048257848 -1.8263443295 H -22.6315814624 0.2894014379 12.7643116813 O 1.6347676172 -1.1203862623 -2.7202536353 H 2.4763227164 -1.5595525306 -2.9640868820 H 0.9561887405 -1.8149624331 -2.5809212336 O 1.0069083676 1.2155743346 -3.9727583654 H 0.8674830593 0.6054014745 -4.7332849958 H 0.6352361385 2.0979729980 -4.2018546583 O 1.8261751263 0.3433880428 -0.1844996154 H 2.5818320763 -0.1159131018 0.2599440673 H 0.9964000645 0.0862212822 0.2936423255 N -23.6381476137 0.5934020407 12.6454288934 H -23.7877758535 1.6221068651 12.8659019188 H -23.9523902845 0.3132390423 11.6648087419 H -24.1612129349 0.0275065676 13.3837284383 23 # ORCA AIMD Position Step 1184, t=1184.00 fs, E_Pot=-756.29868861 Hartree Al 1.2668016425 0.7278087374 -2.0623589442 O 1.0625778123 2.7003481934 -1.6595006180 H 1.6631070445 3.4439349641 -1.4294316971 H 0.2049717403 2.8318541457 -1.1797222603 O 3.1905858805 1.0343025022 -2.4396269755 H 3.4033024335 1.4072166447 -3.3171817777 H 3.8829778718 1.3485668936 -1.8198006212 O -0.3028068504 0.3771503823 -1.4826437310 H -1.2072022265 0.3036287501 -1.8210374244 H -22.5994911908 0.3089458259 12.7888043171 O 1.6399852135 -1.1216459883 -2.7227978815 H 2.4848935754 -1.5607357124 -2.9677972991 H 0.9639693341 -1.8168002531 -2.5907150590 O 1.0116567548 1.2151871523 -3.9743222809 H 0.8715716216 0.6034650229 -4.7358359875 H 0.6347605565 2.0942232604 -4.2070156448 O 1.8302032463 0.3431752073 -0.1870059373 H 2.5873695353 -0.1191341030 0.2491662785 H 1.0061009923 0.0964733476 0.3066585254 N -23.6182219136 0.5926516413 12.6589440581 H -23.7673832652 1.6063887369 12.8748203392 H -23.9226476252 0.3183695999 11.6861551975 H -24.1396370317 0.0248530098 13.3925231163 23 # ORCA AIMD Position Step 1185, t=1185.00 fs, E_Pot=-756.29952370 Hartree Al 1.2707020267 0.7286755812 -2.0629462613 O 1.0688910558 2.7016623301 -1.6607305162 H 1.6690858932 3.4495117048 -1.4318585927 H 0.2193935621 2.8418682488 -1.1872551618 O 3.1922215134 1.0343886407 -2.4419495396 H 3.4083071948 1.4036852755 -3.3257612284 H 3.8925659248 1.3449808265 -1.8307462162 O -0.3002107518 0.3768858550 -1.4846627168 H -1.2121313324 0.3024376098 -1.8159561018 H -22.5744575054 0.3337181464 12.8109508588 O 1.6453415269 -1.1227761467 -2.7254005721 H 2.4929827336 -1.5616831981 -2.9710808235 H 0.9698373988 -1.8195956850 -2.5996662822 O 1.0165061210 1.2148876979 -3.9759242699 H 0.8750300838 0.6024416820 -4.7364958879 H 0.6338547232 2.0895520423 -4.2127627402 O 1.8344119747 0.3428442264 -0.1893990903 H 2.5903185079 -0.1207567430 0.2366160312 H 1.0166016722 0.1074825489 0.3178835341 N -23.5980084961 0.5911713526 12.6729550332 H -23.7456933033 1.5883907328 12.8808699232 H -23.8927337446 0.3265210754 11.7131229628 H -24.1168626436 0.0263708783 13.3941035505 23 # ORCA AIMD Position Step 1186, t=1186.00 fs, E_Pot=-756.29942505 Hartree Al 1.2746524766 0.7294574640 -2.0634360844 O 1.0752899398 2.7028778003 -1.6620595022 H 1.6741555587 3.4535189091 -1.4345026542 H 0.2327386567 2.8521710814 -1.1942660502 O 3.1937747269 1.0345801856 -2.4443405549 H 3.4142173894 1.3999720328 -3.3353999997 H 3.9030490305 1.3410858400 -1.8402609058 O -0.2979212748 0.3766423605 -1.4867047527 H -1.2150850460 0.3014827173 -1.8104587593 H -22.5564626907 0.3623101413 12.8305122788 O 1.6508923535 -1.1237991882 -2.7280750698 H 2.4996640776 -1.5619160719 -2.9736725620 H 0.9737589966 -1.8232999712 -2.6077252800 O 1.0214525231 1.2146647764 -3.9775792309 H 0.8779344542 0.6021000358 -4.7351996497 H 0.6324698304 2.0843570127 -4.2189296469 O 1.8387366762 0.3424637382 -0.1917374939 H 2.5922485924 -0.1217146045 0.2232557796 H 1.0275160716 0.1190886317 0.3272894994 N -23.5772033356 0.5888807578 12.6875683683 H -23.7243759035 1.5746042559 12.8856345671 H -23.8639852527 0.3357435171 11.7400199876 H -24.0943333412 0.0300467134 13.3911991458 23 # ORCA AIMD Position Step 1187, t=1187.00 fs, E_Pot=-756.29888379 Hartree Al 1.2786247036 0.7301448902 -2.0638244248 O 1.0819585402 2.7040137131 -1.6635593934 H 1.6784270592 3.4554971640 -1.4376739772 H 0.2419530586 2.8629375823 -1.1992892456 O 3.1953257766 1.0349477539 -2.4469430946 H 3.4202171157 1.3950782183 -3.3438489806 H 3.9140841280 1.3367461665 -1.8483104719 O -0.2959780560 0.3764203826 -1.4887992844 H -1.2148743382 0.3009068712 -1.8042765027 H -22.5429396152 0.3925866064 12.8477207773 O 1.6566059445 -1.1247607357 -2.7308142996 H 2.5046896698 -1.5613338749 -2.9755089963 H 0.9764589066 -1.8271365869 -2.6149944914 O 1.0265015050 1.2145331622 -3.9792660230 H 0.8802706433 0.6016920542 -4.7324868587 H 0.6305370714 2.0791165573 -4.2253400447 O 1.8430987310 0.3421316646 -0.1941183431 H 2.5952833457 -0.1233201708 0.2103468731 H 1.0381459764 0.1310324849 0.3351519846 N -23.5556154850 0.5859199467 12.7028077709 H -23.7050406130 1.5703345020 12.8905599743 H -23.8376971636 0.3439730904 11.7606869903 H -24.0743296427 0.0328273853 13.3879853206 23 # ORCA AIMD Position Step 1188, t=1188.00 fs, E_Pot=-756.29882411 Hartree Al 1.2825912568 0.7307309333 -2.0641073451 O 1.0889262055 2.7050606525 -1.6652504524 H 1.6825684129 3.4557167709 -1.4414468927 H 0.2459258360 2.8740512940 -1.2019298597 O 3.1969710655 1.0355506856 -2.4498313278 H 3.4256827935 1.3883498281 -3.3495483772 H 3.9248935533 1.3316622158 -1.8552769723 O -0.2943198528 0.3762291337 -1.4909451760 H -1.2118549746 0.3007141761 -1.7976587431 H -22.5293371983 0.4220740160 12.8632496976 O 1.6623787088 -1.1257033599 -2.7335934749 H 2.5085802309 -1.5602506074 -2.9767540571 H 0.9790453638 -1.8299770127 -2.6216423596 O 1.0316599194 1.2145284957 -3.9809452310 H 0.8819704852 0.6002139975 -4.7292170625 H 0.6280400184 2.0742096597 -4.2317850382 O 1.8474529212 0.3419334802 -0.1966336062 H 2.6010695221 -0.1266553584 0.1989080827 H 1.0477377613 0.1430098939 0.3419039511 N -23.5332877905 0.5826964631 12.7185442273 H -23.6887637645 1.5768378667 12.8963723008 H -23.8143472632 0.3498336401 11.7713403195 H -24.0591056517 0.0316415304 13.3887367993 23 # ORCA AIMD Position Step 1189, t=1189.00 fs, E_Pot=-756.29914118 Hartree Al 1.2865233679 0.7312111978 -2.0642807589 O 1.0960386747 2.7059981952 -1.6670814752 H 1.6876106870 3.4550167587 -1.4456883265 H 0.2460722036 2.8849641472 -1.2031360318 O 3.1987926687 1.0364141571 -2.4529864136 H 3.4303459295 1.3797088238 -3.3522561775 H 3.9345604184 1.3255088400 -1.8616834148 O -0.2927975352 0.3760856299 -1.4931148425 H -1.2077657409 0.3007812127 -1.7912816214 H -22.5106396363 0.4484942125 12.8780144054 O 1.6680799819 -1.1266407500 -2.7363790172 H 2.5123829995 -1.5592629572 -2.9777269726 H 0.9824826705 -1.8308779736 -2.6278062288 O 1.0369259160 1.2146902448 -3.9825859415 H 0.8829794212 0.5968048840 -4.7261271537 H 0.6250633068 2.0697910157 -4.2380160413 O 1.8518237904 0.3419025810 -0.1993271657 H 2.6098476772 -0.1320059794 0.1892695325 H 1.0557913756 0.1547363186 0.3479272895 N -23.5105565656 0.5797577832 12.7344863732 H -23.6758425769 1.5905636305 12.9029828412 H -23.7930755827 0.3531502766 11.7727515029 H -24.0495382896 0.0248851029 13.3959229985 23 # ORCA AIMD Position Step 1190, t=1190.00 fs, E_Pot=-756.29904535 Hartree Al 1.2903934041 0.7315840599 -2.0643417144 O 1.1030390934 2.7068136937 -1.6689556075 H 1.6945569708 3.4543682821 -1.4501770666 H 0.2454418555 2.8948498514 -1.2046647744 O 3.2008311892 1.0375191350 -2.4563092781 H 3.4343368096 1.3696567768 -3.3531540715 H 3.9424111495 1.3180911960 -1.8678888641 O -0.2912290148 0.3760093003 -1.4952707574 H -1.2049053029 0.3009285585 -1.7859590805 H -22.4837515650 0.4702770628 12.8928139605 O 1.6736110510 -1.1275471849 -2.7391423067 H 2.5171697967 -1.5589895942 -2.9787555873 H 0.9871631756 -1.8295212662 -2.6335278821 O 1.0422846299 1.2150392913 -3.9841904597 H 0.8833302555 0.5911269639 -4.7234197035 H 0.6217962595 2.0657678767 -4.2437666886 O 1.8563044286 0.3420075779 -0.2021787612 H 2.6202425950 -0.1387078261 0.1810058639 H 1.0622954358 0.1659991547 0.3533635808 N -23.4879207093 0.5775481828 12.7503032446 H -23.6659121261 1.6052808180 12.9099280211 H -23.7719656713 0.3547020779 11.7696927434 H -24.0441367889 0.0134073870 13.4089920127 23 # ORCA AIMD Position Step 1191, t=1191.00 fs, E_Pot=-756.29830422 Hartree Al 1.2941778925 0.7318506484 -2.0642894980 O 1.1097015777 2.7075161164 -1.6707775650 H 1.7039449027 3.4543347011 -1.4547657566 H 0.2470919203 2.9029480621 -1.2081795931 O 3.2030744279 1.0388100964 -2.4596632912 H 3.4380922262 1.3590566426 -3.3543896056 H 3.9483067826 1.3094381021 -1.8738954694 O -0.2894786555 0.3760145708 -1.4973900700 H -1.2048811536 0.3010315139 -1.7822451667 H -22.4494356397 0.4867575535 12.9080112521 O 1.6789527975 -1.1283663087 -2.7418722285 H 2.5234902601 -1.5597908422 -2.9800185583 H 0.9927548444 -1.8263661071 -2.6387419592 O 1.0477125421 1.2155638542 -3.9858010456 H 0.8831711118 0.5835070397 -4.7206329601 H 0.6184809758 2.0618842573 -4.2487998396 O 1.8610125464 0.3421766707 -0.2051242598 H 2.6299849297 -0.1455487923 0.1733031553 H 1.0677517288 0.1766789659 0.3580463298 N -23.4657762966 0.5762671044 12.7657724440 H -23.6582544726 1.6150119505 12.9168526152 H -23.7489026453 0.3555208139 11.7682471553 H -24.0394252577 0.0000473192 13.4249716550 23 # ORCA AIMD Position Step 1192, t=1192.00 fs, E_Pot=-756.29754004 Hartree Al 1.2978600557 0.7320145088 -2.0641272740 O 1.1159271661 2.7081386336 -1.6724895271 H 1.7156064898 3.4547470668 -1.4594827425 H 0.2528170129 2.9088620493 -1.2145753192 O 3.2054672525 1.0402171905 -2.4629332280 H 3.4421383821 1.3487736163 -3.3581598324 H 3.9527111391 1.2998078621 -1.8793348715 O -0.2875170023 0.3761050356 -1.4994793217 H -1.2076990553 0.3011012640 -1.7801778873 H -22.4119585226 0.4979619249 12.9235303150 O 1.6841750172 -1.1290304545 -2.7445786476 H 2.5310852517 -1.5616250551 -2.9814639602 H 0.9983576391 -1.8224823538 -2.6433083880 O 1.0531848482 1.2162213055 -3.9874831163 H 0.8827308513 0.5747721775 -4.7168621590 H 0.6153402744 2.0578595580 -4.2529545567 O 1.8660360762 0.3423388509 -0.2080927018 H 2.6369843188 -0.1513972995 0.1654523832 H 1.0729745760 0.1867280441 0.3615870531 N -23.4442543622 0.5758963167 12.7808187041 H -23.6521015328 1.6159158239 12.9237365875 H -23.7223276208 0.3563340233 11.7732909068 H -24.0314346334 -0.0118565641 13.4402669018 23 # ORCA AIMD Position Step 1193, t=1193.00 fs, E_Pot=-756.29750523 Hartree Al 1.3014300121 0.7320800617 -2.0638626870 O 1.1217758897 2.7087241310 -1.6740903191 H 1.7287378786 3.4547783482 -1.4645137416 H 0.2625086727 2.9127185754 -1.2236675018 O 3.2079383384 1.0416850891 -2.4660826167 H 3.4468131962 1.3392956774 -3.3655859038 H 3.9565025234 1.2896056806 -1.8836465359 O -0.2854238052 0.3762736781 -1.5015723032 H -1.2117205461 0.3012892687 -1.7793035744 H -22.3769503099 0.5042936893 12.9391085537 O 1.6894002654 -1.1294837939 -2.7472846574 H 2.5389944401 -1.5641028238 -2.9828430048 H 1.0029229424 -1.8191115174 -2.6470755067 O 1.0586825999 1.2169526914 -3.9892947551 H 0.8822331666 0.5658695749 -4.7112133171 H 0.6125009514 2.0535491758 -4.2561850117 O 1.8713974336 0.3424598819 -0.2110398377 H 2.6401998345 -0.1557215580 0.1572188682 H 1.0787438436 0.1961146822 0.3635758728 N -23.4232466685 0.5762801938 12.7954714659 H -23.6468628584 1.6070230217 12.9309245051 H -23.6915863302 0.3573270426 11.7872048182 H -24.0170730340 -0.0197634311 13.4521468971 23 # ORCA AIMD Position Step 1194, t=1194.00 fs, E_Pot=-756.29822713 Hartree Al 1.3048787188 0.7320523519 -2.0635060978 O 1.1274391204 2.7092971064 -1.6756379008 H 1.7422429563 3.4533739326 -1.4700809843 H 0.2741905198 2.9151697854 -1.2342530404 O 3.2104323047 1.0431914035 -2.4691738713 H 3.4520962145 1.3305674867 -3.3760738844 H 3.9606196730 1.2792529011 -1.8863631846 O -0.2833278786 0.3765089515 -1.5037138725 H -1.2145540239 0.3018089973 -1.7789566294 H -22.3490621819 0.5063514949 12.9545853778 O 1.6947364901 -1.1297027545 -2.7500116559 H 2.5460391279 -1.5667229161 -2.9838480638 H 1.0057924286 -1.8171067808 -2.6499546287 O 1.0641973718 1.2177029591 -3.9912590249 H 0.8818032738 0.5574841399 -4.7032245000 H 0.6099633385 2.0490053909 -4.2585646795 O 1.8770467203 0.3425593624 -0.2139673915 H 2.6400088094 -0.1588241843 0.1489698490 H 1.0854923944 0.2047824335 0.3637876992 N -23.4025171927 0.5771828575 12.8098158703 H -23.6423027121 1.5903780716 12.9390701608 H -23.6569952134 0.3580955100 11.8094412968 H -23.9948917295 -0.0226343405 13.4594812862 23 # ORCA AIMD Position Step 1195, t=1195.00 fs, E_Pot=-756.29897150 Hartree Al 1.3082037684 0.7319387025 -2.0630725387 O 1.1331676105 2.7098399710 -1.6772317841 H 1.7551658557 3.4497608698 -1.4763041880 H 0.2847204791 2.9172451083 -1.2445295302 O 3.2129319689 1.0447487535 -2.4723329773 H 3.4576568217 1.3221101842 -3.3875728682 H 3.9656562044 1.2690323652 -1.8874086584 O -0.2813304637 0.3768003499 -1.5059352021 H -1.2143699793 0.3028253545 -1.7786353205 H -22.3306597914 0.5048803917 12.9700716814 O 1.7002186052 -1.1297051675 -2.7527662863 H 2.5513459461 -1.5691234394 -2.9842537737 H 1.0070875424 -1.8165309936 -2.6519799161 O 1.0697342830 1.2184386891 -3.9933514429 H 0.8814013019 0.5497909805 -4.6930673162 H 0.6076112488 2.0444360748 -4.2602647669 O 1.8828816253 0.3427056942 -0.2169241062 H 2.6380276602 -0.1617674892 0.1415491161 H 1.0931523397 0.2126520074 0.3623289088 N -23.3817845687 0.5783319701 12.8239690542 H -23.6386427551 1.5706388981 12.9490232307 H -23.6197019850 0.3576988144 11.8366526076 H -23.9652789046 -0.0211449621 13.4628872530 23 # ORCA AIMD Position Step 1196, t=1196.00 fs, E_Pot=-756.29914093 Hartree Al 1.3114049280 0.7317473706 -2.0625784219 O 1.1391606849 2.7102900858 -1.6789743019 H 1.7670732833 3.4438903688 -1.4830875272 H 0.2912595401 2.9199661811 -1.2528594398 O 3.2154638509 1.0463851569 -2.4756763610 H 3.4630908939 1.3133911599 -3.3976106929 H 3.9715679790 1.2590329045 -1.8872698842 O -0.2794448102 0.3771450931 -1.5082439954 H -1.2107214185 0.3043788489 -1.7782254383 H -22.3211414578 0.5007274089 12.9860376642 O 1.7057878815 -1.1295393111 -2.7555359651 H 2.5547438980 -1.5712612425 -2.9840289764 H 1.0077077569 -1.8166543350 -2.6533002155 O 1.0753098213 1.2191543410 -3.9955062921 H 0.8808329791 0.5424508489 -4.6815214688 H 0.6052845614 2.0401115814 -4.2615073738 O 1.8887956954 0.3429898736 -0.2199867681 H 2.6364185603 -0.1659397959 0.1359570662 H 1.1011492755 0.2196095311 0.3596325967 N -23.3607883949 0.5794955559 12.8380490691 H -23.6364355653 1.5538362035 12.9616289848 H -23.5814043314 0.3548552602 11.8634520474 H -23.9304081320 -0.0176656081 13.4646594801 23 # ORCA AIMD Position Step 1197, t=1197.00 fs, E_Pot=-756.29896178 Hartree Al 1.3144868379 0.7314885674 -2.0620413277 O 1.1454635013 2.7105606073 -1.6809220949 H 1.7781659245 3.4365030795 -1.4901140864 H 0.2928368320 2.9239396380 -1.2585717210 O 3.2180794263 1.0481250701 -2.4792522633 H 3.4681650077 1.3041080425 -3.4043740834 H 3.9777492791 1.2491706927 -1.8868753676 O -0.2775859596 0.3775484469 -1.5106224615 H -1.2047422736 0.3063725212 -1.7780398625 H -22.3170060030 0.4947958650 13.0033101349 O 1.7113190171 -1.1292571135 -2.7582936766 H 2.5568009886 -1.5734242814 -2.9833380646 H 1.0088970614 -1.8163720683 -2.6541203165 O 1.0809466062 1.2198679147 -3.9976390697 H 0.8798012571 0.5348198209 -4.6696723993 H 0.6028495246 2.0362213642 -4.2625129559 O 1.8947322341 0.3434819625 -0.2232231051 H 2.6368461938 -0.1724070428 0.1328786105 H 1.1086371180 0.2255518703 0.3563168433 N -23.3393806560 0.5805918760 12.8521145828 H -23.6361120484 1.5450066654 12.9774081721 H -23.5438269171 0.3483606904 11.8842161911 H -23.8937264058 -0.0157957997 13.4682288954 23 # ORCA AIMD Position Step 1198, t=1198.00 fs, E_Pot=-756.29899066 Hartree Al 1.3174576365 0.7311754269 -2.0614784412 O 1.1519336490 2.7105688764 -1.6830622595 H 1.7891128086 3.4288849119 -1.4969223615 H 0.2910338485 2.9291416297 -1.2622674134 O 3.2208239234 1.0499716652 -2.4830172021 H 3.4729677091 1.2943484891 -3.4074263007 H 3.9833915795 1.2393115402 -1.8872537791 O -0.2756046814 0.3780200517 -1.5130350244 H -1.1986493911 0.3086164832 -1.7786762867 H -22.3125163686 0.4879837801 13.0229610209 O 1.7166723210 -1.1288878886 -2.7610078698 H 2.5585637429 -1.5760979598 -2.9824673855 H 1.0116671929 -1.8147656732 -2.6546161772 O 1.0866613889 1.2206023920 -3.9996755588 H 0.8780213056 0.5263469955 -4.6584883270 H 0.6002686826 2.0327696277 -4.2634532158 O 1.9007165118 0.3441901441 -0.2266517782 H 2.6395804543 -0.1812967418 0.1322929770 H 1.1148744873 0.2304247441 0.3529188606 N -23.3176542821 0.5817464779 12.8660892277 H -23.6372809886 1.5456647149 12.9962406971 H -23.5081291655 0.3377242066 11.8957146402 H -23.8588630785 -0.0192022026 13.4769678028 23 # ORCA AIMD Position Step 1199, t=1199.00 fs, E_Pot=-756.29931230 Hartree Al 1.3203233994 0.7308221627 -2.0609060924 O 1.1583175662 2.7102598491 -1.6853309359 H 1.8006614493 3.4223694372 -1.5030487715 H 0.2891279371 2.9350717011 -1.2653622800 O 3.2237073573 1.0519009528 -2.4868495323 H 3.4779235808 1.2845673047 -3.4078355687 H 3.9879041192 1.2293848525 -1.8891669503 O -0.2733571320 0.3785684775 -1.5154482085 H -1.1945809591 0.3109250006 -1.7806960506 H -22.3014821360 0.4811779305 13.0460116116 O 1.7217509748 -1.1284280077 -2.7636544355 H 2.5610687154 -1.5797164431 -2.9816933079 H 1.0163557443 -1.8115222038 -2.6548648118 O 1.0924549464 1.2213630599 -4.0015763717 H 0.8753420262 0.5169553369 -4.6484553728 H 0.5976168675 2.0295654856 -4.2644352049 O 1.9068408376 0.3450522483 -0.2302232551 H 2.6434134579 -0.1916914425 0.1334401018 H 1.1195267779 0.2342513218 0.3496575591 N -23.2959814671 0.5831819396 12.8797726512 H -23.6384013374 1.5531393290 13.0173093883 H -23.4745865876 0.3236376013 11.8989040688 H -23.8281042531 -0.0298852423 13.4924982214 23 # ORCA AIMD Position Step 1200, t=1200.00 fs, E_Pot=-756.29951088 Hartree Al 1.3230962827 0.7304444857 -2.0603433743 O 1.1643853520 2.7096214834 -1.6876524290 H 1.8131302461 3.4177243240 -1.5081988001 H 0.2904401023 2.9411359206 -1.2692826907 O 3.2266916354 1.0538682146 -2.4905934775 H 3.4836673230 1.2754210090 -3.4077393345 H 3.9912359798 1.2194451756 -1.8928386391 O -0.2707836765 0.3791928247 -1.5178439785 H -1.1935165256 0.3132058112 -1.7843336164 H -22.2802784047 0.4753712995 13.0729301648 O 1.7265417479 -1.1278483324 -2.7662259131 H 2.5648186402 -1.5843947998 -2.9811461564 H 1.0224896572 -1.8070723912 -2.6548228641 O 1.0983084751 1.2221230002 -4.0033448311 H 0.8718208823 0.5072068668 -4.6394386252 H 0.5950536785 2.0262924911 -4.2655050064 O 1.9132063537 0.3459633176 -0.2338338079 H 2.6463854881 -0.2020805134 0.1351482292 H 1.1228376069 0.2371499210 0.3463190465 N -23.2748318161 0.5849997868 12.8929799323 H -23.6372093742 1.5622877536 13.0393753179 H -23.4427572267 0.3078724106 11.8983635533 H -23.8013285631 -0.0468766649 13.5135318968 23 # ORCA AIMD Position Step 1201, t=1201.00 fs, E_Pot=-756.29917382 Hartree Al 1.3257920821 0.7300587234 -2.0598110308 O 1.1700413378 2.7086875398 -1.6899738256 H 1.8260987952 3.4147823954 -1.5123527261 H 0.2969178653 2.9469839914 -1.2748155137 O 3.2297021817 1.0558248018 -2.4941247130 H 3.4907868177 1.2675056633 -3.4093843655 H 3.9939679975 1.2096657516 -1.8978870506 O -0.2679437095 0.3798808946 -1.5202325826 H -1.1946408638 0.3155067953 -1.7893208718 H -22.2500776487 0.4717867112 13.1032014796 O 1.7311197153 -1.1271119644 -2.7687344314 H 2.5695689914 -1.5898193822 -2.9807602035 H 1.0289608949 -1.8024247190 -2.6543442959 O 1.1041904462 1.2228268577 -4.0050152719 H 0.8677018403 0.4981235874 -4.6308650834 H 0.5927631335 2.0226343874 -4.2666680435 O 1.9198668718 0.3468224678 -0.2373637172 H 2.6468435382 -0.2110883305 0.1363312258 H 1.1254963441 0.2393194258 0.3423403673 N -23.2544711425 0.5870614085 12.9056850850 H -23.6316043212 1.5681278074 13.0611885533 H -23.4119580607 0.2926326893 11.8997687025 H -23.7764893605 -0.0666946784 13.5364954606 23 # ORCA AIMD Position Step 1202, t=1202.00 fs, E_Pot=-756.29845393 Hartree Al 1.3284305045 0.7296801383 -2.0593311455 O 1.1753573955 2.7075173981 -1.6922844124 H 1.8385549615 3.4125883787 -1.5157359458 H 0.3084846324 2.9526903240 -1.2818362942 O 3.2326603655 1.0577388289 -2.4974102404 H 3.4995252277 1.2611040528 -3.4140118051 H 3.9971125154 1.2002683489 -1.9035040978 O -0.2649801158 0.3806128607 -1.5226451474 H -1.1958655830 0.3179710224 -1.7950261509 H -22.2161038972 0.4717743694 13.1353676110 O 1.7356076080 -1.1261954370 -2.7712042244 H 2.5745053333 -1.5953497746 -2.9803252066 H 1.0345159371 -1.7987091908 -2.6532519959 O 1.1100686904 1.2234104708 -4.0066283902 H 0.8633070633 0.4907553679 -4.6220977510 H 0.5908879851 2.0183998223 -4.2679127801 O 1.9268045769 0.3475712681 -0.2407181363 H 2.6441815508 -0.2180437265 0.1363621795 H 1.1283016798 0.2410016277 0.3370623687 N -23.2348278443 0.5890466311 12.9180400800 H -23.6203210399 1.5675106939 13.0817700659 H -23.3816397852 0.2798901803 11.9075966985 H -23.7510708890 -0.0850645219 13.5573055099 23 # ORCA AIMD Position Step 1203, t=1203.00 fs, E_Pot=-756.29798836 Hartree Al 1.3310347966 0.7293213768 -2.0589265769 O 1.1805380955 2.7061622603 -1.6946202997 H 1.8493788929 3.4099179453 -1.5186894173 H 0.3230909214 2.9587715256 -1.2893597516 O 3.2355211665 1.0596072102 -2.5005257273 H 3.5096026942 1.2560865800 -3.4211976270 H 4.0016750855 1.1914316532 -1.9088292278 O -0.2620442522 0.3813680712 -1.5251154832 H -1.1949749705 0.3207471471 -1.8007683770 H -22.1847109918 0.4764757828 13.1675268534 O 1.7401107092 -1.1251064455 -2.7736574140 H 2.5786755293 -1.6002628628 -2.9796017051 H 1.0383368955 -1.7966335543 -2.6514349012 O 1.1159205836 1.2238232792 -4.0082076363 H 0.8589063155 0.4857306711 -4.6128007953 H 0.5894783632 2.0136246689 -4.2692336511 O 1.9339372116 0.3482117526 -0.2438538742 H 2.6390821679 -0.2232219346 0.1352301179 H 1.1317865913 0.2424307775 0.3300199898 N -23.2155858575 0.5905760625 12.9303047739 H -23.6032376186 1.5597690750 13.1005503101 H -23.3515481672 0.2709605675 11.9239253571 H -23.7232905446 -0.0985063170 13.5728781988 23 # ORCA AIMD Position Step 1204, t=1204.00 fs, E_Pot=-756.29814125 Hartree Al 1.3336295740 0.7289932588 -2.0586197712 O 1.1858366112 2.7046382743 -1.6970499688 H 1.8578802695 3.4058543302 -1.5215213070 H 0.3374628816 2.9660194398 -1.2959035339 O 3.2382989936 1.0614529199 -2.5036126704 H 3.5202818042 1.2520232559 -3.4291110960 H 4.0081638728 1.1832170328 -1.9133473252 O -0.2592250893 0.3821304865 -1.5276607845 H -1.1907450132 0.3239081836 -1.8061273022 H -22.1607969083 0.4865155597 13.1978975635 O 1.7446584846 -1.1238904535 -2.7761001649 H 2.5814721702 -1.6040281588 -2.9784433903 H 1.0404475219 -1.7961058218 -2.6489270976 O 1.1217355663 1.2240448249 -4.0097467085 H 0.8546249565 0.4829991241 -4.6031272145 H 0.5885026497 2.0085641973 -4.2706259690 O 1.9411438242 0.3488020875 -0.2467866785 H 2.6332822064 -0.2277405629 0.1334765838 H 1.1359880805 0.2437916329 0.3211358543 N -23.1963384032 0.5913086208 12.9427702381 H -23.5814331336 1.5467681928 13.1174208089 H -23.3217382995 0.2662843843 11.9480274919 H -23.6926436646 -0.1052122559 13.5818714758 23 # ORCA AIMD Position Step 1205, t=1205.00 fs, E_Pot=-756.29858353 Hartree Al 1.3362386583 0.7287050183 -2.0584325105 O 1.1914347406 2.7029248642 -1.6996377464 H 1.8641989142 3.4002185341 -1.5243935895 H 0.3485892040 2.9750965150 -1.3001761921 O 3.2410690708 1.0633111779 -2.5067982466 H 3.5306544693 1.2484254993 -3.4355255774 H 4.0162618266 1.1755434959 -1.9171413543 O -0.2565116256 0.3828910678 -1.5302708690 H -1.1835301343 0.3274145348 -1.8111138853 H -22.1464408481 0.5018639410 13.2252283579 O 1.7491860940 -1.1226175296 -2.7785168913 H 2.5829321605 -1.6064873932 -2.9768678456 H 1.0416887782 -1.7962671329 -2.6459192517 O 1.1275111979 1.2240889903 -4.0112129831 H 0.8504281307 0.4818578853 -4.5936751416 H 0.5879047302 2.0035981186 -4.2720606740 O 1.9483094126 0.3494279745 -0.2495740617 H 2.6288812291 -0.2330811405 0.1318899528 H 1.1403999067 0.2451902037 0.3107776951 N -23.1767043658 0.5910182797 12.9557025540 H -23.5569921271 1.5323730813 13.1326834197 H -23.2925024174 0.2653791709 11.9765033250 H -23.6600183654 -0.1053937988 13.5849051485 23 # ORCA AIMD Position Step 1206, t=1206.00 fs, E_Pot=-756.29868706 Hartree Al 1.3388852155 0.7284652889 -2.0583847355 O 1.1973476791 2.7009907869 -1.7024027753 H 1.8693127261 3.3936018698 -1.5272931266 H 0.3552523081 2.9860709897 -1.3017786185 O 3.2439413595 1.0652129169 -2.5101379030 H 3.5399638349 1.2449600194 -3.4388609473 H 4.0249458921 1.1682390239 -1.9207851328 O -0.2538037717 0.3836467833 -1.5329104137 H -1.1750990329 0.3311332596 -1.8161451032 H -22.1405612305 0.5218686536 13.2490371654 O 1.7535649032 -1.1213547469 -2.7808759416 H 2.5837288445 -1.6078671521 -2.9750508175 H 1.0432694245 -1.7959231186 -2.6426900172 O 1.1332474070 1.2239941566 -4.0125623982 H 0.8461799804 0.4812169913 -4.5852662616 H 0.5876675616 1.9991179562 -4.2734694111 O 1.9553721733 0.3501576794 -0.2522798204 H 2.6274144171 -0.2403711725 0.1310532800 H 1.1441890499 0.2466503837 0.2996201135 N -23.1563986419 0.5896645466 12.9692989568 H -23.5325490446 1.5213330160 13.1468897741 H -23.2642203341 0.2669782953 12.0039528938 H -23.6275666781 -0.1013172234 13.5844858154 23 # ORCA AIMD Position Step 1207, t=1207.00 fs, E_Pot=-756.29828566 Hartree Al 1.3415881134 0.7282815365 -2.0584925993 O 1.2034057226 2.6988268173 -1.7052998192 H 1.8747274831 3.3870924758 -1.5300806262 H 0.3586914184 2.9981667179 -1.3014892238 O 3.2470194532 1.0671727503 -2.5135959974 H 3.5478418040 1.2415666061 -3.4388785695 H 4.0329366346 1.1611238988 -1.9249945394 O -0.2509616550 0.3843976071 -1.5355356962 H -1.1677709709 0.3349016363 -1.8218105285 H -22.1389797252 0.5453993028 13.2697579788 O 1.7576597502 -1.1201398484 -2.7831426344 H 2.5849014357 -1.6086363097 -2.9732562730 H 1.0461760221 -1.7941069704 -2.6394938065 O 1.1389383666 1.2238011415 -4.0137628869 H 0.8417764766 0.4800630841 -4.5786002704 H 0.5878638060 1.9954149892 -4.2747336155 O 1.9623526770 0.3510004861 -0.2549347482 H 2.6291034793 -0.2497377070 0.1309479084 H 1.1465556344 0.2481313385 0.2883895287 N -23.1353184609 0.5874570018 12.9836215342 H -23.5104622898 1.5172985094 13.1604864435 H -23.2371426560 0.2695587429 12.0246929552 H -23.5983132091 -0.0968915329 13.5845352606 23 # ORCA AIMD Position Step 1208, t=1208.00 fs, E_Pot=-756.29791844 Hartree Al 1.3443722924 0.7281624250 -2.0587730776 O 1.2093477131 2.6964663972 -1.7082374304 H 1.8818422083 3.3816809925 -1.5326232937 H 0.3617437103 3.0100180297 -1.3008410107 O 3.2503615865 1.0691848498 -2.5170656074 H 3.5543673256 1.2384515539 -3.4367712741 H 4.0392505290 1.1540818322 -1.9302211379 O -0.2478872754 0.3851389876 -1.5381090600 H -1.1633214363 0.3386004960 -1.8285627273 H -22.1353134760 0.5711044402 13.2886494873 O 1.7613867742 -1.1189718607 -2.7852921764 H 2.5873633961 -1.6092287520 -2.9717174312 H 1.0507381795 -1.7905042894 -2.6364697880 O 1.1445609934 1.2235275760 -4.0148135564 H 0.8373052041 0.4779363820 -4.5739252235 H 0.5886851288 1.9926037967 -4.2756858867 O 1.9693302070 0.3518978126 -0.2575173932 H 2.6328086774 -0.2602012500 0.1309057343 H 1.1471550592 0.2495646113 0.2775926751 N -23.1136212974 0.5848158640 12.9985360644 H -23.4920006152 1.5209267545 13.1734591077 H -23.2111589375 0.2721822673 12.0353653459 H -23.5751905139 -0.0963245529 13.5891034884 23 # ORCA AIMD Position Step 1209, t=1209.00 fs, E_Pot=-756.29811231 Hartree Al 1.3472586313 0.7281145595 -2.0592411380 O 1.2149567282 2.6939905348 -1.7111158344 H 1.8913473476 3.3776931901 -1.5349338527 H 0.3672614286 3.0201972092 -1.3013590124 O 3.2539611651 1.0712254656 -2.5204113511 H 3.5599626540 1.2359998508 -3.4347324202 H 4.0435967875 1.1471026265 -1.9363819152 O -0.2445842052 0.3858606906 -1.5406223954 H -1.1618891911 0.3422060764 -1.8363666172 H -22.1230885685 0.5976798052 13.3072980743 O 1.7647475485 -1.1178188124 -2.7873177118 H 2.5914865478 -1.6098027007 -2.9705473782 H 1.0564951843 -1.7855762189 -2.6335984565 O 1.1500731196 1.2231570642 -4.0157479177 H 0.8331061137 0.4750774204 -4.5709748826 H 0.5903892868 1.9906645975 -4.2761484747 O 1.9763862686 0.3527536815 -0.2599652586 H 2.6367144879 -0.2701948204 0.1299637173 H 1.1462921840 0.2508905607 0.2673633242 N -23.0917061338 0.5821919190 13.0137437975 H -23.4771013233 1.5295332757 13.1852892670 H -23.1857248120 0.2750374998 12.0367743207 H -23.5596449970 -0.1020811054 13.6005318287 23 # ORCA AIMD Position Step 1210, t=1210.00 fs, E_Pot=-756.29858063 Hartree Al 1.3502665283 0.7281442857 -2.0599101290 O 1.2201556142 2.6915127476 -1.7138591418 H 1.9029203368 3.3745031938 -1.5372455358 H 0.3768533751 3.0277388012 -1.3039512406 O 3.2577534556 1.0732654692 -2.5235273700 H 3.5651341793 1.2345978670 -3.4350448191 H 4.0464963756 1.1402496481 -1.9428259512 O -0.2411658392 0.3865458191 -1.5430969535 H -1.1619205352 0.3457867727 -1.8446688977 H -22.0989260622 0.6240083536 13.3267170830 O 1.7678281794 -1.1166340588 -2.7892322160 H 2.5969257975 -1.6101484528 -2.9696948721 H 1.0623579276 -1.7804144019 -2.6307080198 O 1.1554193629 1.2226453669 -4.0166222762 H 0.8296980137 0.4722847820 -4.5690939187 H 0.5932458636 1.9894838470 -4.2759632539 O 1.9835508777 0.3534804196 -0.2622051010 H 2.6391730187 -0.2783123936 0.1273159889 H 1.1448700043 0.2520820814 0.2574791507 N -23.0700235158 0.5798580993 13.0289465641 H -23.4648285474 1.5385909304 13.1952681175 H -23.1600348654 0.2791862249 12.0333827612 H -23.5505970244 -0.1133706089 13.6181550108 23 # ORCA AIMD Position Step 1211, t=1211.00 fs, E_Pot=-756.29852745 Hartree Al 1.3534149738 0.7282560706 -2.0607927887 O 1.2250326526 2.6891417535 -1.7164393308 H 1.9154718023 3.3708159887 -1.5399506637 H 0.3902385144 3.0324407296 -1.3085920228 O 3.2616525325 1.0752835619 -2.5263936204 H 3.5701290296 1.2344495090 -3.4389620577 H 4.0490535099 1.1336366125 -1.9485613877 O -0.2377908366 0.3871763956 -1.5455669916 H -1.1611561394 0.3494358016 -1.8526753021 H -22.0648505302 0.6489739048 13.3465767914 O 1.7707561831 -1.1153777214 -2.7910578593 H 2.6028004817 -1.6097939881 -2.9689967985 H 1.0671239141 -1.7762636367 -2.6275866622 O 1.1605472681 1.2219421907 -4.0174916024 H 0.8276137072 0.4704599680 -4.5675928332 H 0.5974535386 1.9889676502 -4.2750358297 O 1.9907795000 0.3540395854 -0.2641913024 H 2.6394385866 -0.2839484989 0.1226974506 H 1.1440441680 0.2531318350 0.2475883629 N -23.0488147106 0.5778706351 13.0440100569 H -23.4539913945 1.5436728349 13.2028773490 H -23.1333289279 0.2857865465 12.0310175230 H -23.5447452827 -0.1265879584 13.6387754466 23 # ORCA AIMD Position Step 1212, t=1212.00 fs, E_Pot=-756.29781073 Hartree Al 1.3567219384 0.7284516500 -2.0619006832 O 1.2298003658 2.6869381267 -1.7188855952 H 1.9277549894 3.3652842884 -1.5434430115 H 0.4053500934 3.0349138158 -1.3143564145 O 3.2655956714 1.0772772191 -2.5290904402 H 3.5747585206 1.2354798330 -3.4460819650 H 4.0524574760 1.1273659638 -1.9526791920 O -0.2345825910 0.3877388610 -1.5480607340 H -1.1578006326 0.3532151069 -1.8597232626 H -22.0269686851 0.6713239593 13.3655103568 O 1.7736382126 -1.1140342264 -2.7928131193 H 2.6081311904 -1.6082627950 -2.9682715247 H 1.0700584161 -1.7739686409 -2.6241077856 O 1.1654253250 1.2210138909 -4.0183885815 H 0.8272021380 0.4701753644 -4.5660575751 H 0.6030932037 1.9891047130 -4.2733590820 O 1.9979711009 0.3544589505 -0.2659291958 H 2.6378823515 -0.2875436227 0.1164871454 H 1.1447838835 0.2540287746 0.2374574868 N -23.0280296679 0.5761738997 13.0589716780 H -23.4436550339 1.5418765605 13.2080211279 H -23.1051151179 0.2954339388 12.0345299386 H -23.5380870688 -0.1374008368 13.6584975097 23 # ORCA AIMD Position Step 1213, t=1213.00 fs, E_Pot=-756.29717333 Hartree Al 1.3602040657 0.7287302702 -2.0632440545 O 1.2347126396 2.6848905537 -1.7212731726 H 1.9389542750 3.3571028120 -1.5479593819 H 0.4190721830 3.0363398833 -1.3197646815 O 3.2695747712 1.0792618905 -2.5317560325 H 3.5784908713 1.2373862365 -3.4545765820 H 4.0573961601 1.1214939904 -1.9548000506 O -0.2315732133 0.3882266893 -1.5505839885 H -1.1513808884 0.3571233542 -1.8655704799 H -21.9921929286 0.6898027407 13.3820385877 O 1.7765064708 -1.1126211814 -2.7944999038 H 2.6122764365 -1.6053190347 -2.9674111210 H 1.0713049197 -1.7735740890 -2.6203396963 O 1.1700524082 1.2198585913 -4.0193118340 H 0.8284981012 0.4714006279 -4.5645411105 H 0.6101090749 1.9899975258 -4.2710182266 O 2.0050026225 0.3548254325 -0.2674784008 H 2.6358069879 -0.2904476934 0.1095854614 H 1.1475247458 0.2547289889 0.2271672095 N -23.0074340458 0.5746963438 13.0739531711 H -23.4334288077 1.5324561303 13.2110837194 H -23.0752385195 0.3078880112 12.0464907882 H -23.5273190137 -0.1425749571 13.6742864098 23 # ORCA AIMD Position Step 1214, t=1214.00 fs, E_Pot=-756.29728068 Hartree Al 1.3638725518 0.7290897219 -2.0648301252 O 1.2399555701 2.6829291077 -1.7236876746 H 1.9490226321 3.3463494757 -1.5534816514 H 0.4285884771 3.0379240684 -1.3234294976 O 3.2736370519 1.0812595849 -2.5345113593 H 3.5807590180 1.2398011437 -3.4621418922 H 4.0637143728 1.1160355691 -1.9552944679 O -0.2286908750 0.3886399761 -1.5531142280 H -1.1429586770 0.3610959250 -1.8704802387 H -21.9656556798 0.7034395537 13.3953133579 O 1.7793031444 -1.1111807105 -2.7960989346 H 2.6152012036 -1.6011069771 -2.9664367303 H 1.0718399204 -1.7743431384 -2.6165560407 O 1.1744533662 1.2185090484 -4.0202267685 H 0.8312137999 0.4735136509 -4.5635568748 H 0.6183484563 1.9918066956 -4.2681701023 O 2.0117706663 0.3552511621 -0.2689331440 H 2.6348576549 -0.2943711246 0.1030676757 H 1.1520480098 0.2551425022 0.2171689780 N -22.9867502108 0.5733875351 13.0890815404 H -23.4235938304 1.5169023406 13.2128719147 H -23.0438523253 0.3220674803 12.0667419047 H -23.5105630614 -0.1408501787 13.6846937301 23 # ORCA AIMD Position Step 1215, t=1215.00 fs, E_Pot=-756.29790398 Hartree Al 1.3677328806 0.7295258430 -2.0666633738 O 1.2455485908 2.6809670726 -1.7261794970 H 1.9587147643 3.3340113976 -1.5597202277 H 0.4328699441 3.0402438682 -1.3247744996 O 3.2778570325 1.0832856619 -2.5374000156 H 3.5812751645 1.2424584569 -3.4670373386 H 4.0704934327 1.1109927592 -1.9551723674 O -0.2257938869 0.3889825069 -1.5556062479 H -1.1346710325 0.3650334132 -1.8750924346 H -21.9494930433 0.7118047428 13.4054531241 O 1.7819099925 -1.1097569022 -2.7975758811 H 2.6174471571 -1.5961131694 -2.9654896730 H 1.0730080580 -1.7751682499 -2.6131377133 O 1.1786658901 1.2170217584 -4.0210794581 H 0.8348503649 0.4755792463 -4.5638771319 H 0.6276216745 1.9946560582 -4.2650140105 O 2.0182350574 0.3558210816 -0.2703845227 H 2.6361886535 -0.3005572239 0.0976982834 H 1.1575806157 0.2551380307 0.2082052148 N -22.9657480708 0.5722365281 13.1044456230 H -23.4150563406 1.4985609377 13.2144730220 H -23.0113424196 0.3361948052 12.0924614964 H -23.4876333126 -0.1332123866 13.6900707080 23 # ORCA AIMD Position Step 1216, t=1216.00 fs, E_Pot=-756.29817907 Hartree Al 1.3717822516 0.7300339704 -2.0687438847 O 1.2513291803 2.6789427684 -1.7287396826 H 1.9692303664 3.3216116726 -1.5662061566 H 0.4333063354 3.0429411876 -1.3243448934 O 3.2822945272 1.0853405774 -2.5403736820 H 3.5802080815 1.2453035886 -3.4687821175 H 4.0765764310 1.1063788148 -1.9556410919 O -0.2227370567 0.3892583400 -1.5580134369 H -1.1286753560 0.3688492093 -1.8800861895 H -21.9425442857 0.7151716379 13.4136011399 O 1.7842050495 -1.1083727590 -2.7988964483 H 2.6198789402 -1.5909936360 -2.9647753817 H 1.0759072058 -1.7751244685 -2.6104090119 O 1.1827260470 1.2154544205 -4.0218192034 H 0.8388937393 0.4767929898 -4.5662136271 H 0.6377698678 1.9985407539 -4.2617554956 O 2.0244404623 0.3565494402 -0.2718846610 H 2.6398321897 -0.3091158415 0.0935666973 H 1.1631327397 0.2545738388 0.2010735026 N -22.9442941176 0.5713013688 13.1200706033 H -23.4090397973 1.4816658433 13.2170319124 H -22.9782002237 0.3480998864 12.1188107881 H -23.4600137533 -0.1228032150 13.6924924876 23 # ORCA AIMD Position Step 1217, t=1217.00 fs, E_Pot=-756.29766717 Hartree Al 1.3760134523 0.7306093267 -2.0710689170 O 1.2570455917 2.6768396451 -1.7313143661 H 1.9815755140 3.3105875138 -1.5724573906 H 0.4329382565 3.0450113503 -1.3234412775 O 3.2869605491 1.0874080515 -2.5433150086 H 3.5781802557 1.2485157695 -3.4683043787 H 4.0811595271 1.1022411067 -1.9576277641 O -0.2194472427 0.3894694527 -1.5603133811 H -1.1259620130 0.3725001505 -1.8857744490 H -21.9403911719 0.7145760193 13.4218614299 O 1.7861222276 -1.1070201789 -2.8000406875 H 2.6232320933 -1.5862988665 -2.9644745666 H 1.0809255806 -1.7738940689 -2.6085136282 O 1.1866563094 1.2138413867 -4.0224205836 H 0.8430282989 0.4769141633 -4.5708942865 H 0.6487000602 2.0032755743 -4.2585866809 O 2.0304931406 0.3573708755 -0.2734315131 H 2.6446825251 -0.3189292318 0.0900790450 H 1.1679607864 0.2533517661 0.1963530454 N -22.9224152132 0.5707446653 13.1358676854 H -23.4063965338 1.4697259764 13.2214864918 H -22.9448939179 0.3557309918 12.1405616262 H -23.4305060818 -0.1143742950 13.6953262186 23 # ORCA AIMD Position Step 1218, t=1218.00 fs, E_Pot=-756.29697962 Hartree Al 1.3804163913 0.7312467459 -2.0736338913 O 1.2624966372 2.6746856756 -1.7338404939 H 1.9959143591 3.3016602264 -1.5781529728 H 0.4349128886 3.0454402603 -1.3233866915 O 3.2918038860 1.0894607778 -2.5460850175 H 3.5760887726 1.2524419155 -3.4675320556 H 4.0842072194 1.0986463075 -1.9614462169 O -0.2159595538 0.3896152869 -1.5625212130 H -1.1257712421 0.3759927047 -1.8918898951 H -21.9361641454 0.7117095710 13.4329865743 O 1.7876858484 -1.1056648787 -2.8010118055 H 2.6277229628 -1.5822453419 -2.9646648631 H 1.0875940781 -1.7719110254 -2.6073567280 O 1.1904606418 1.2121807971 -4.0228937453 H 0.8472395638 0.4764391711 -4.5777120911 H 0.6603839319 2.0085211012 -4.2556780549 O 2.0365007775 0.3581751214 -0.2749784190 H 2.6491124056 -0.3282530515 0.0863111612 H 1.1719358101 0.2514731757 0.1941795626 N -22.9003659271 0.5708043689 13.1515894567 H -23.4068580619 1.4639959167 13.2283754989 H -22.9117725912 0.3577666782 12.1544414512 H -23.4022277874 -0.1128584882 13.7020840544 23 # ORCA AIMD Position Step 1219, t=1219.00 fs, E_Pot=-756.29711678 Hartree Al 1.3849790692 0.7319394356 -2.0764332556 O 1.2676277366 2.6725370573 -1.7362774686 H 2.0112972786 3.2945854773 -1.5832107426 H 0.4411719120 3.0437413314 -1.3249147107 O 3.2967225654 1.0914702218 -2.5485815954 H 3.5748011289 1.2574442508 -3.4684984722 H 4.0865277329 1.0956626657 -1.9667293916 O -0.2123898623 0.3896943535 -1.5646786111 H -1.1260719547 0.3793550141 -1.8977302152 H -21.9228883510 0.7084967842 13.4495989556 O 1.7890051402 -1.1042612524 -2.8018336862 H 2.6329081806 -1.5786489826 -2.9652952700 H 1.0947835961 -1.7701902778 -2.6066507011 O 1.1941282310 1.2104426764 -4.0232773362 H 0.8517527466 0.4764032101 -4.5860256586 H 0.6728140649 2.0138647813 -4.2531849901 O 2.0425130681 0.3588580133 -0.2764593658 H 2.6517880159 -0.3355580076 0.0814698372 H 1.1756106372 0.2490706389 0.1942072271 N -22.8786040480 0.5716639842 13.1668798648 H -23.4087634993 1.4630902128 13.2378307109 H -22.8790693419 0.3540153141 12.1608477473 H -23.3770451739 -0.1211551581 13.7146834716 23 # ORCA AIMD Position Step 1220, t=1220.00 fs, E_Pot=-756.29806743 Hartree Al 1.3896829822 0.7326777790 -2.0794565171 O 1.2725464358 2.6704474277 -1.7386269063 H 2.0259871758 3.2884185457 -1.5877340067 H 0.4517949360 3.0402099589 -1.3278729885 O 3.3015967589 1.0934182677 -2.5507905872 H 3.5748354130 1.2637184193 -3.4723058953 H 4.0895139965 1.0933327941 -1.9726197832 O -0.2088639100 0.3897066256 -1.5668300624 H -1.1246681723 0.3826122555 -1.9025364865 H -21.8973361071 0.7063952544 13.4729829614 O 1.7902281730 -1.1027718134 -2.8025400256 H 2.6379149398 -1.5750686733 -2.9662282614 H 1.1011768420 -1.7698959609 -2.6060360294 O 1.1976441294 1.2085907562 -4.0236188670 H 0.8568512796 0.4779245451 -4.5950622975 H 0.6859516682 2.0189487844 -4.2512574040 O 2.0484960647 0.3593625674 -0.2778169189 H 2.6522347296 -0.3401726798 0.0752069987 H 1.1799718329 0.2463969605 0.1957479441 N -22.8575765837 0.5733137263 13.1814488956 H -23.4095627987 1.4639560247 13.2496955913 H -22.8469534557 0.3453703145 12.1635581758 H -23.3544178298 -0.1384258598 13.7322059159 23 # ORCA AIMD Position Step 1221, t=1221.00 fs, E_Pot=-756.29868159 Hartree Al 1.3945009152 0.7334481882 -2.0826868141 O 1.2774729406 2.6684311180 -1.7409398009 H 2.0382182577 3.2821419669 -1.5918682432 H 0.4650342649 3.0358786498 -1.3312549477 O 3.3063355160 1.0953052951 -2.5527974596 H 3.5762078818 1.2711632381 -3.4785150755 H 4.0945637420 1.0916782615 -1.9782019258 O -0.2054448337 0.3896564055 -1.5690020171 H -1.1202783840 0.3857635480 -1.9058648206 H -21.8624286956 0.7059255183 13.5022890926 O 1.7914756205 -1.1011874829 -2.8031575621 H 2.6418806206 -1.5710662906 -2.9673259116 H 1.1058889234 -1.7717447843 -2.6052639233 O 1.2010044723 1.2066082986 -4.0239540075 H 0.8626813760 0.4817142779 -4.6042476289 H 0.6996822511 2.0235464021 -4.2500416982 O 2.0543493248 0.3596963036 -0.2790259062 H 2.6510275551 -0.3425130461 0.0677267877 H 1.1859769392 0.2437768173 0.1980393480 N -22.8374403250 0.5755324367 13.1952284257 H -23.4067577334 1.4634893163 13.2636803039 H -22.8155773507 0.3333831872 12.1676580035 H -23.3318648899 -0.1605624070 13.7514626340 23 # ORCA AIMD Position Step 1222, t=1222.00 fs, E_Pot=-756.29837078 Hartree Al 1.3994055610 0.7342345030 -2.0861062781 O 1.2826540050 2.6664469968 -1.7433044522 H 2.0469371715 3.2752015416 -1.5956816235 H 0.4780192629 3.0321902325 -1.3335467798 O 3.3109173303 1.0971501611 -2.5547435517 H 3.5785137219 1.2794133267 -3.4853629530 H 4.1024067525 1.0906967128 -1.9830078939 O -0.2020964210 0.3895510452 -1.5711902182 H -1.1131293477 0.3887952236 -1.9078147685 H -21.8254522416 0.7068878300 13.5350003619 O 1.7927900509 -1.0995384920 -2.8036933567 H 2.6443367213 -1.5664102065 -2.9685217691 H 1.1088958786 -1.7755952109 -2.6043241832 O 1.2042240021 1.2045093432 -4.0242941660 H 0.8691579947 0.4878201210 -4.6134247087 H 0.7138413373 2.0276182311 -4.2496660356 O 2.0599510059 0.3599270846 -0.2801026345 H 2.6495945058 -0.3439424949 0.0596657966 H 1.1941161166 0.2415251191 0.2005287726 N -22.8180019732 0.5779789634 13.2083728206 H -23.3986808661 1.4596424687 13.2794490560 H -22.7850523018 0.3197770885 12.1774632515 H -23.3065075729 -0.1822982475 13.7687306539 23 # ORCA AIMD Position Step 1223, t=1223.00 fs, E_Pot=-756.29788700 Hartree Al 1.4043708092 0.7350192494 -2.0896969674 O 1.2882539193 2.6644161222 -1.7458107660 H 2.0522379034 3.2678199220 -1.5990910402 H 0.4880969339 3.0303846526 -1.3333901707 O 3.3154005490 1.0989798202 -2.5567519588 H 3.5812026204 1.2880005731 -3.4906933251 H 4.1127074765 1.0903798657 -1.9872847622 O -0.1986896145 0.3893996855 -1.5733627187 H -1.1048414903 0.3916934695 -1.9089944070 H -21.7940904440 0.7088940473 13.5681377723 O 1.7941248593 -1.0978862799 -2.8041322933 H 2.6454252593 -1.5611882823 -2.9698659793 H 1.1110044445 -1.7804579642 -2.6034461907 O 1.2073353176 1.2023397674 -4.0246255136 H 0.8759711211 0.4956202193 -4.6228903713 H 0.7282481186 2.0312857394 -4.2502218979 O 2.0652102821 0.3601490314 -0.2810962593 H 2.6496437579 -0.3461687769 0.0517840805 H 1.2041856352 0.2398814673 0.2030424875 N -22.7988715061 0.5802859201 13.2211591141 H -23.3849143739 1.4519790831 13.2966797546 H -22.7554183028 0.3060633059 12.1952321776 H -23.2763837533 -0.1992159952 13.7812560869 23 # ORCA AIMD Position Step 1224, t=1224.00 fs, E_Pot=-756.29813417 Hartree Al 1.4093698716 0.7357845604 -2.0934397108 O 1.2942635280 2.6622655839 -1.7485037415 H 2.0553373921 3.2609704985 -1.6018610695 H 0.4942509654 3.0308520051 -1.3303039054 O 3.3198955087 1.1008154393 -2.5588724274 H 3.5838491065 1.2965450845 -3.4929590620 H 4.1242013661 1.0907233305 -1.9918492477 O -0.1950555485 0.3892114173 -1.5754745096 H -1.0976618171 0.3944555091 -1.9102482236 H -21.7735913035 0.7117235310 13.5992367593 O 1.7953774203 -1.0962995585 -2.8044457952 H 2.6458272522 -1.5557675503 -2.9715156699 H 1.1133834213 -1.7849408154 -2.6029683464 O 1.2103771565 1.2001659231 -4.0249211588 H 0.8826997707 0.5040873880 -4.6332135266 H 0.7427455621 2.0347535206 -4.2517422340 O 2.0701103851 0.3604314865 -0.2820643358 H 2.6524059382 -0.3503966770 0.0445760941 H 1.2153167652 0.2389705873 0.2058051619 N -22.7796370400 0.5821264351 13.2338900492 H -23.3663573817 1.4416890691 13.3150832139 H -22.7266136919 0.2933139863 12.2206978734 H -23.2410104375 -0.2088164391 13.7879372091 23 # ORCA AIMD Position Step 1225, t=1225.00 fs, E_Pot=-756.29899362 Hartree Al 1.4143727572 0.7365121486 -2.0973116300 O 1.3004904081 2.6599688774 -1.7513580621 H 2.0581096347 3.2560260541 -1.6036781619 H 0.4976626979 3.0328777717 -1.3249903449 O 3.3245157441 1.1026625147 -2.5610687926 H 3.5863050420 1.3048959456 -3.4918462288 H 4.1352614897 1.0917183160 -1.9976434822 O -0.1910631945 0.3889941132 -1.5774905685 H -1.0933168416 0.3970920531 -1.9122410937 H -21.7657518021 0.7154327533 13.6268227270 O 1.7964442740 -1.0948291594 -2.8046063707 H 2.6464601517 -1.5506299273 -2.9736806537 H 1.1169808299 -1.7878354399 -2.6031628064 O 1.2133788544 1.1980542929 -4.0251627339 H 0.8889889554 0.5122101863 -4.6449074920 H 0.7572327830 2.0382232757 -4.2541830102 O 2.0747243013 0.3607772888 -0.2830470361 H 2.6580519616 -0.3566607072 0.0380013618 H 1.2262567122 0.2388016922 0.2093064732 N -22.7599689210 0.5832740797 13.2468341562 H -23.3450035193 1.4311866664 13.3343941963 H -22.6984314306 0.2820433612 12.2511058019 H -23.2014569019 -0.2109374158 13.7894868430 23 # ORCA AIMD Position Step 1226, t=1226.00 fs, E_Pot=-756.29947560 Hartree Al 1.4193485253 0.7371849518 -2.1012870463 O 1.3066659993 2.6575651892 -1.7542920359 H 2.0621738689 3.2540762874 -1.6043056125 H 0.5009264519 3.0350088855 -1.3189645361 O 3.3293307966 1.1045089071 -2.5632449100 H 3.5887230824 1.3131719641 -3.4883941677 H 4.1446293686 1.0933397866 -2.0052062376 O -0.1866889463 0.3887545172 -1.5794090673 H -1.0919401471 0.3996148498 -1.9150743055 H -21.7686229020 0.7203899756 13.6506763548 O 1.7972806361 -1.0934918505 -2.8046028574 H 2.6480157636 -1.5461359069 -2.9765290974 H 1.1220414731 -1.7886202764 -2.6040932204 O 1.2163496799 1.1960496215 -4.0253640482 H 0.8947264489 0.5194137157 -4.6580571733 H 0.7716747045 2.0418138762 -4.2574201389 O 2.0791876629 0.3611157244 -0.2840520155 H 2.6656421523 -0.3637546424 0.0315203479 H 1.2358653386 0.2393079393 0.2140149929 N -22.7396914706 0.5836690223 13.2601752773 H -23.3233458505 1.4232262279 13.3543189718 H -22.6705019790 0.2722386900 12.2818062773 H -23.1602089062 -0.2078549941 13.7883600152 23 # ORCA AIMD Position Step 1227, t=1227.00 fs, E_Pot=-756.29885126 Hartree Al 1.4242693672 0.7377876364 -2.1053405328 O 1.3125900728 2.6551537788 -1.7572064579 H 2.0680928271 3.2553115945 -1.6037382901 H 0.5066332963 3.0357313480 -1.3138084114 O 3.3343463393 1.1063305873 -2.5652902877 H 3.5914431677 1.3217179373 -3.4845916442 H 4.1519068634 1.0955289767 -2.0143810957 O -0.1820172779 0.3884984237 -1.5812634374 H -1.0920232829 0.4020286649 -1.9182627388 H -21.7767480857 0.7272967255 13.6719646722 O 1.7979283445 -1.0922694525 -2.8044471984 H 2.6506383187 -1.5423561348 -2.9801235906 H 1.1280014594 -1.7876232486 -2.6055733947 O 1.2192755349 1.1941635932 -4.0255813629 H 0.9001187611 0.5257609736 -4.6721512269 H 0.7861263702 2.0455183020 -4.2612570696 O 2.0836372933 0.3613392037 -0.2850583995 H 2.6736595763 -0.3698788491 0.0244081418 H 1.2436117753 0.2404174109 0.2200949749 N -22.7188406795 0.5834556165 13.2739531210 H -23.3035165251 1.4196961914 13.3744582133 H -22.6423119955 0.2636210327 12.3076549552 H -23.1207086004 -0.2038849942 13.7883081912 23 # ORCA AIMD Position Step 1228, t=1228.00 fs, E_Pot=-756.29767968 Hartree Al 1.4291147414 0.7383064558 -2.1094493265 O 1.3182245990 2.6528691362 -1.7600224953 H 2.0751099276 3.2588170985 -1.6022651465 H 0.5161769221 3.0340531904 -1.3105160695 O 3.3395111195 1.1081035917 -2.5671358368 H 3.5947803949 1.3309313166 -3.4825197127 H 4.1576875209 1.0981945255 -2.0242956305 O -0.1771838012 0.3882313415 -1.5831040981 H -1.0912767086 0.4043277690 -1.9210439356 H -21.7821255217 0.7371502108 13.6930751583 O 1.7985079732 -1.0911191190 -2.8041718918 H 2.6538529640 -1.5390513055 -2.9843980038 H 1.1336809930 -1.7858626857 -2.6072257013 O 1.2221279380 1.1923829017 -4.0259041861 H 0.9056006661 0.5317891279 -4.6862097510 H 0.8006997095 2.0492305296 -4.2654545667 O 2.0881511607 0.3613544340 -0.2860307927 H 2.6807449374 -0.3735075229 0.0161351643 H 1.2498143850 0.2421064720 0.2272387897 N -22.6976923931 0.5829141998 13.2880206733 H -23.2865410529 1.4206728553 13.3942302291 H -22.6133541911 0.2561689944 12.3250622515 H -23.0864341800 -0.2039770827 13.7932785479 23 # ORCA AIMD Position Step 1229, t=1229.00 fs, E_Pot=-756.29737019 Hartree Al 1.4338695670 0.7387278482 -2.1135922894 O 1.3236927731 2.6508396472 -1.7627063301 H 2.0816520543 3.2629641489 -1.6003837811 H 0.5292181295 3.0297834587 -1.3091634838 O 3.3447466083 1.1098169728 -2.5687968492 H 3.5987954197 1.3410306880 -3.4833725003 H 4.1632691486 1.1012254799 -2.0336328651 O -0.1722990994 0.3879591475 -1.5849728491 H -1.0878118326 0.4065054188 -1.9227973177 H -21.7769003465 0.7509253956 13.7166636194 O 1.7991723129 -1.0899937585 -2.8038177951 H 2.6568103640 -1.5358186743 -2.9891978298 H 1.1377600926 -1.7845765231 -2.6086250371 O 1.2248770725 1.1906898407 -4.0264302344 H 0.9116401994 0.5381218098 -4.6991425116 H 0.8155118204 2.0528171058 -4.2697670162 O 2.0927213877 0.3611233834 -0.2869381119 H 2.6862540662 -0.3740421612 0.0066146244 H 1.2554668721 0.2444005926 0.2347403441 N -22.6766727274 0.5822778525 13.3021079221 H -23.2721673511 1.4243560375 13.4128767199 H -22.5833423335 0.2505841663 12.3336696484 H -23.0595500679 -0.2112500638 13.8056998926 23 # ORCA AIMD Position Step 1230, t=1230.00 fs, E_Pot=-756.29816458 Hartree Al 1.4385200957 0.7390387154 -2.1177449290 O 1.3292106044 2.6491445026 -1.7652769576 H 2.0862195380 3.2661236668 -1.5986242212 H 0.5437754012 3.0235160789 -1.3089230721 O 3.3499881442 1.1114805600 -2.5703768983 H 3.6031908325 1.3518735226 -3.4868950966 H 4.1700223446 1.1045137527 -2.0410988185 O -0.1673967652 0.3876879478 -1.5868819390 H -1.0810458925 0.4085623783 -1.9233591682 H -21.7575409145 0.7688268616 13.7438306816 O 1.8000405050 -1.0888678382 -2.8034183748 H 2.6587135221 -1.5323304876 -2.9943536673 H 1.1393779881 -1.7845956921 -2.6094789753 O 1.2275053319 1.1890847776 -4.0272365998 H 0.9185290892 0.5450533533 -4.7101456869 H 0.8306092631 2.0561866089 -4.2739695349 O 2.0972642340 0.3606796312 -0.2877726819 H 2.6904499529 -0.3720208880 -0.0037344572 H 1.2617861367 0.2473241952 0.2417428570 N -22.6561136786 0.5815770748 13.3160190080 H -23.2593223088 1.4279445538 13.4295853671 H -22.5523591435 0.2482428713 12.3363744447 H -23.0398884796 -0.2249084054 13.8251621117 23 # ORCA AIMD Position Step 1231, t=1231.00 fs, E_Pot=-756.29868415 Hartree Al 1.4430525595 0.7392261623 -2.1218819788 O 1.3349950974 2.6477919597 -1.7677968883 H 2.0881371313 3.2673094615 -1.5973657260 H 0.5569167817 3.0163216994 -1.3083854627 O 3.3552250965 1.1131210744 -2.5720207893 H 3.6074016004 1.3629901768 -3.4915457184 H 4.1786228676 1.1079754855 -2.0459862186 O -0.1624179714 0.3874234409 -1.5888101102 H -1.0719222082 0.4105281742 -1.9230976713 H -21.7270198745 0.7897268474 13.7729999187 O 1.8011475324 -1.0877556274 -2.8029848250 H 2.6591645375 -1.5285015453 -2.9997711667 H 1.1385764272 -1.7858724875 -2.6097607295 O 1.2300121055 1.1875935827 -4.0283580777 H 0.9262844779 0.5523617013 -4.7189935620 H 0.8459730227 2.0593600096 -4.2778967518 O 2.1016624923 0.3601228330 -0.2885615241 H 2.6943934348 -0.3689743159 -0.0141163836 H 1.2696537359 0.2508374581 0.2476127238 N -22.6360367369 0.5806736959 13.3297869907 H -23.2467811253 1.4287548018 13.4436682547 H -22.5208041695 0.2506180601 12.3377383686 H -23.0252147996 -0.2406912992 13.8487597857 23 # ORCA AIMD Position Step 1232, t=1232.00 fs, E_Pot=-756.29819873 Hartree Al 1.4474584336 0.7392790563 -2.1259798969 O 1.3411720753 2.6467311736 -1.7703396741 H 2.0879073179 3.2665209455 -1.5967216163 H 0.5659850360 3.0091849493 -1.3062383293 O 3.3605173367 1.1147721375 -2.5738475273 H 3.6108594007 1.3737727130 -3.4953466692 H 4.1886319832 1.1115640429 -2.0484367218 O -0.1572350191 0.3871702872 -1.5907133000 H -1.0624981991 0.4124556845 -1.9227675774 H -21.6926220754 0.8114058558 13.8007430822 O 1.8024367887 -1.0867049163 -2.8025052490 H 2.6583395390 -1.5245675931 -3.0054720718 H 1.1362657534 -1.7874949065 -2.6096970288 O 1.2324200506 1.1862657208 -4.0297843496 H 0.9346393331 0.5593104853 -4.7260917910 H 0.8614998067 2.0624761099 -4.2814591510 O 2.1058238979 0.3595797626 -0.2893654194 H 2.6994248429 -0.3667651144 -0.0236324342 H 1.2792850533 0.2547933300 0.2521672533 N -22.6161744771 0.5794021967 13.3436433111 H -23.2336382033 1.4250215737 13.4547179704 H -22.4892168286 0.2586591332 12.3420963653 H -23.0124573670 -0.2532619202 13.8726853512 23 # ORCA AIMD Position Step 1233, t=1233.00 fs, E_Pot=-756.29758907 Hartree Al 1.4517371513 0.7391894205 -2.1300206464 O 1.3477050339 2.6458904065 -1.7729451536 H 2.0870731706 3.2647103145 -1.5965129300 H 0.5699232710 3.0024115757 -1.3020265617 O 3.3659719900 1.1164591580 -2.5759014319 H 3.6132359030 1.3837377560 -3.4968139273 H 4.1986694869 1.1152653201 -2.0493041731 O -0.1517143515 0.3869316306 -1.5925459892 H -1.0549472538 0.4144074748 -1.9231589008 H -21.6618077889 0.8314503928 13.8236902774 O 1.8037960564 -1.0857722367 -2.8019531239 H 2.6568789384 -1.5210097313 -3.0115913458 H 1.1337719415 -1.7881506041 -2.6096343923 O 1.2347675950 1.1851602489 -4.0314729788 H 0.9431595855 0.5649117087 -4.7322736121 H 0.8770404599 2.0657427034 -4.2846489864 O 2.1097348534 0.3591499785 -0.2902626166 H 2.7064570920 -0.3667248005 -0.0316197531 H 1.2901340275 0.2589348854 0.2557661136 N -22.5961631268 0.5776701229 13.3578714297 H -23.2196066992 1.4162949730 13.4626804001 H -22.4580690327 0.2724284839 12.3522211337 H -22.9989019126 -0.2585359668 13.8937387174 23 # ORCA AIMD Position Step 1234, t=1234.00 fs, E_Pot=-756.29786951 Hartree Al 1.4558938035 0.7389535526 -2.1339896293 O 1.3543947555 2.6452159129 -1.7755916701 H 2.0876274340 3.2633618918 -1.5963541796 H 0.5698127763 2.9954466261 -1.2964895529 O 3.3716895899 1.1181872468 -2.5781421214 H 3.6145742566 1.3927083109 -3.4955674199 H 4.2070844164 1.1190816901 -2.0496856392 O -0.1457963337 0.3867100428 -1.5942843805 H -1.0503903287 0.4164234417 -1.9246838282 H -21.6396240392 0.8479831442 13.8397948697 O 1.8051158925 -1.0849956598 -2.8013032782 H 2.6555629010 -1.5183780353 -3.0183068106 H 1.1322269468 -1.7867589340 -2.6098610018 O 1.2370950090 1.1843272137 -4.0333748707 H 0.9514164652 0.5683214453 -4.7383862424 H 0.8924214036 2.0693415284 -4.2875273942 O 2.1134809454 0.3588612096 -0.2913261082 H 2.7154036329 -0.3689751134 -0.0378714243 H 1.3010986999 0.2629295883 0.2591752199 N -22.5757031571 0.5754919368 13.3726926242 H -23.2051034661 1.4034513682 13.4678384578 H -22.4276357400 0.2910256175 12.3687515203 H -22.9828159039 -0.2548147328 13.9100804090 23 # ORCA AIMD Position Step 1235, t=1235.00 fs, E_Pot=-756.29891708 Hartree Al 1.4599351653 0.7385724759 -2.1378720626 O 1.3609722206 2.6446949744 -1.7782063452 H 2.0911091400 3.2637718554 -1.5958405555 H 0.5682265240 2.9872458643 -1.2911858341 O 3.3777120787 1.1199358731 -2.5804664572 H 3.6152842365 1.4008798798 -3.4924593869 H 4.2127073971 1.1230190309 -2.0504198355 O -0.1395417801 0.3865090169 -1.5959396427 H -1.0482223228 0.4184954064 -1.9271387015 H -21.6278725387 0.8600439498 13.8487723931 O 1.8063439734 -1.0843792788 -2.8005468964 H 2.6549094687 -1.5170770899 -3.0257425041 H 1.1320974817 -1.7829541170 -2.6104721761 O 1.2394299142 1.1837891096 -4.0354606512 H 0.9591521409 0.5692226353 -4.7448634604 H 0.9074705556 2.0733441377 -4.2902100660 O 2.1172167374 0.3586631754 -0.2926038949 H 2.7251413099 -0.3723979370 -0.0426225641 H 1.3109852868 0.2664445815 0.2632426529 N -22.5546352177 0.5729982280 13.3882119777 H -23.1911395050 1.3884088918 13.4707389091 H -22.3979242621 0.3126953979 12.3901273275 H -22.9636777571 -0.2431146657 13.9214889325 23 # ORCA AIMD Position Step 1236, t=1236.00 fs, E_Pot=-756.29962298 Hartree Al 1.4638720435 0.7380522566 -2.1416547401 O 1.3672340098 2.6443606113 -1.7807008890 H 2.0977803471 3.2663266507 -1.5947654050 H 0.5679074021 2.9769113516 -1.2877071956 O 3.3839986431 1.1216649881 -2.5827527106 H 3.6160173994 1.4087324874 -3.4892198055 H 4.2153779781 1.1270833229 -2.0517413362 O -0.1331076105 0.3863327880 -1.5975482078 H -1.0465136191 0.4205662815 -1.9298494832 H -21.6249754043 0.8677905067 13.8521755315 O 1.8075138332 -1.0838920485 -2.7996998482 H 2.6548830526 -1.5172102078 -3.0338743126 H 1.1330156432 -1.7772528343 -2.6113285315 O 1.2417824109 1.1835335260 -4.0377357208 H 0.9663553009 0.5680015364 -4.7514928776 H 0.9220301471 2.0776437894 -4.2928455695 O 2.1210952960 0.3584633649 -0.2941077857 H 2.7340592119 -0.3752821195 -0.0463175942 H 1.3190825588 0.2692309303 0.2684708549 N -22.5329701743 0.5704386672 13.4043883789 H -23.1789336269 1.3735104824 13.4720826167 H -22.3686869212 0.3351120545 12.4130593875 H -22.9422144121 -0.2270767758 13.9293791988 23 # ORCA AIMD Position Step 1237, t=1237.00 fs, E_Pot=-756.29905649 Hartree Al 1.4677206177 0.7374019467 -2.1453281496 O 1.3731301468 2.6442766626 -1.7830105683 H 2.1064566226 3.2702932742 -1.5932131397 H 0.5706299250 2.9641363895 -1.2869887398 O 3.3904385583 1.1233300897 -2.5849143533 H 3.6174532519 1.4168190758 -3.4876848843 H 4.2160302342 1.1312877173 -2.0532233904 O -0.1266702376 0.3861856821 -1.5991514723 H -1.0430668726 0.4225616901 -1.9320474616 H -21.6261039281 0.8726337026 13.8533058540 O 1.8087345240 -1.0834793500 -2.7987995564 H 2.6549053675 -1.5185764645 -3.0425228043 H 1.1339453201 -1.7708577002 -2.6121082189 O 1.2441505146 1.1835212059 -4.0402344613 H 0.9732030392 0.5655937133 -4.7575585387 H 0.9359714716 2.0819814847 -4.2956069565 O 2.1252014708 0.3581771156 -0.2958135822 H 2.7408137918 -0.3761869662 -0.0493445289 H 1.3255228012 0.2711941056 0.2747338756 N -22.5109057632 0.5681508058 13.4210072310 H -23.1693558922 1.3607167441 13.4726066427 H -22.3395294640 0.3558446867 12.4336388236 H -22.9201887454 -0.2123302716 13.9364914795 23 # ORCA AIMD Position Step 1238, t=1238.00 fs, E_Pot=-756.29770007 Hartree Al 1.4715041139 0.7366318589 -2.1488883147 O 1.3787688809 2.6445015741 -1.7851227677 H 2.1150856005 3.2742395319 -1.5914682243 H 0.5765952373 2.9493595075 -1.2889567516 O 3.3968905889 1.1249014025 -2.5869455782 H 3.6200717399 1.4254728796 -3.4888782251 H 4.2163537283 1.1356629907 -2.0539868606 O -0.1203479125 0.3860707554 -1.6007735391 H -1.0365409623 0.4244291733 -1.9332619639 H -21.6240173311 0.8770979629 13.8567183184 O 1.8101431605 -1.0830850863 -2.7978916437 H 2.6541429909 -1.5208128860 -3.0514188870 H 1.1336542710 -1.7651495486 -2.6124445126 O 1.2465315119 1.1837060867 -4.0429972934 H 0.9799104540 0.5630914923 -4.7622421285 H 0.9491871514 2.0860256111 -4.2986850298 O 2.1295215708 0.3577668618 -0.2976739790 H 2.7449002305 -0.3745762383 -0.0518494773 H 1.3312239311 0.2724034484 0.2812827481 N -22.4888230033 0.5664639077 13.4376838695 H -23.1624164188 1.3509239228 13.4730100778 H -22.3101479941 0.3728762643 12.4489792167 H -22.8996800832 -0.2048559617 13.9459174441 23 # ORCA AIMD Position Step 1239, t=1239.00 fs, E_Pot=-756.29712227 Hartree Al 1.4752519157 0.7357534132 -2.1523354951 O 1.3843542745 2.6450482817 -1.7870871183 H 2.1216928290 3.2767912598 -1.5898113535 H 0.5844380680 2.9336510276 -1.2925550141 O 3.4032335585 1.1263757056 -2.5889262749 H 3.6240339361 1.4346045279 -3.4924691507 H 4.2180806906 1.1402601615 -2.0531504107 O -0.1141620151 0.3859882130 -1.6024075047 H -1.0270865524 0.4261667421 -1.9335378175 H -21.6116889995 0.8839471615 13.8668134575 O 1.8118395606 -1.0826790817 -2.7970120925 H 2.6519195140 -1.5236004693 -3.0603141438 H 1.1313314278 -1.7610500933 -2.6120974820 O 1.2489312594 1.1840554844 -4.0460431571 H 0.9865762263 0.5613280195 -4.7650516294 H 0.9615695472 2.0894705690 -4.3022815416 O 2.1339585949 0.3572569316 -0.2996411990 H 2.7468330919 -0.3710087481 -0.0536860377 H 1.3374266649 0.2730477598 0.2870598768 N -22.4671915756 0.5655634906 13.4539764354 H -23.1571248957 1.3437889832 13.4739475153 H -22.2805566356 0.3849467897 12.4585987667 H -22.8818069691 -0.2083966981 13.9594784180 23 # ORCA AIMD Position Step 1240, t=1240.00 fs, E_Pot=-756.29774733 Hartree Al 1.4789919216 0.7347773784 -2.1556704074 O 1.3900953200 2.6458635677 -1.7890019070 H 2.1251712126 3.2772794482 -1.5883337216 H 0.5917766313 2.9184120898 -1.2961091752 O 3.4094069041 1.1277744372 -2.5909757578 H 3.6292315700 1.4437140456 -3.4969450153 H 4.2221777063 1.1451331224 -2.0503526311 O -0.1080461505 0.3859365426 -1.6040176121 H -1.0162489387 0.4278237262 -1.9333966580 H -21.5863578276 0.8945863366 13.8857440112 O 1.8138372757 -1.0822766371 -2.7961745681 H 2.6479978717 -1.5268032569 -3.0690564376 H 1.1270608512 -1.7585553428 -2.6110782069 O 1.2513685269 1.1845613379 -4.0493505345 H 0.9930867794 0.5606047571 -4.7660877017 H 0.9729746155 2.0921342399 -4.3066031788 O 2.1383783629 0.3567250908 -0.3016864575 H 2.7479622834 -0.3669269472 -0.0544853227 H 1.3450688651 0.2733600810 0.2911408818 N -22.4463525467 0.5654341907 13.4695889358 H -23.1518197110 1.3381212411 13.4760490776 H -22.2511332038 0.3915873490 12.4645927186 H -22.8657220194 -0.2224861652 13.9765187233 23 # ORCA AIMD Position Step 1241, t=1241.00 fs, E_Pot=-756.29820543 Hartree Al 1.4827507902 0.7337170337 -2.1588928078 O 1.3961102191 2.6468386447 -1.7909774201 H 2.1256762790 3.2760638340 -1.5868248353 H 0.5963063849 2.9048859834 -1.2980172869 O 3.4154301756 1.1291281442 -2.5931859876 H 3.6354391657 1.4521372152 -3.5003499336 H 4.2283408151 1.1503220073 -2.0460612213 O -0.1018914075 0.3859121898 -1.6055522608 H -1.0063166404 0.4294869913 -1.9336084276 H -21.5518102404 0.9079784690 13.9122104125 O 1.8160567616 -1.0819328838 -2.7953669142 H 2.6427250593 -1.5305466566 -3.0776784135 H 1.1217805314 -1.7567838929 -2.6096310324 O 1.2538713871 1.1852392679 -4.0528550401 H 0.9991287168 0.5606379440 -4.7660703457 H 0.9832481375 2.0940095567 -4.3118506888 O 2.1426686343 0.3562655257 -0.3038104606 H 2.7499192954 -0.3640172754 -0.0538476164 H 1.3543727274 0.2735612809 0.2930948840 N -22.4263165808 0.5659305618 13.4845047585 H -23.1447546996 1.3324914251 13.4798905228 H -22.2224320453 0.3929654666 12.4706001064 H -22.8488513441 -0.2428025025 13.9942338965 23 # ORCA AIMD Position Step 1242, t=1242.00 fs, E_Pot=-756.29769233 Hartree Al 1.4865569742 0.7325874076 -2.1620059646 O 1.4023557766 2.6478409287 -1.7930855746 H 2.1245418950 3.2744558784 -1.5847871459 H 0.5971321948 2.8937134289 -1.2975825337 O 3.4213864117 1.1304608820 -2.5955746249 H 3.6425024164 1.4593611614 -3.5012332309 H 4.2352072942 1.1558299924 -2.0414177401 O -0.0956154782 0.3859112064 -1.6069683858 H -0.9991669521 0.4312319856 -1.9347981626 H -21.5158686594 0.9213991485 13.9425879355 O 1.8183665805 -1.0817178016 -2.7945612253 H 2.6368368023 -1.5351249731 -3.0863462634 H 1.1168494667 -1.7544324131 -2.6081127175 O 1.2564743618 1.1861175634 -4.0564709278 H 1.0042932615 0.5607687394 -4.7660687724 H 0.9922388903 2.0952357316 -4.3181934968 O 2.1468017584 0.3559377292 -0.3060376409 H 2.7538556929 -0.3633541406 -0.0516133389 H 1.3646929593 0.2738119725 0.2931420317 N -22.4067976081 0.5668715464 13.4989232931 H -23.1346867182 1.3258701721 13.4859566517 H -22.1949023293 0.3896339240 12.4802016455 H -22.8282630536 -0.2636273558 14.0093261269 23 # ORCA AIMD Position Step 1243, t=1243.00 fs, E_Pot=-756.29701307 Hartree Al 1.4904420227 0.7314054741 -2.1650176240 O 1.4086327233 2.6487536090 -1.7953311552 H 2.1236973794 3.2742280522 -1.5815729177 H 0.5953287581 2.8848079637 -1.2953582756 O 3.4273741477 1.1317776390 -2.5980822729 H 3.6504391260 1.4652431595 -3.4992249661 H 4.2410761294 1.1616193103 -2.0377268459 O -0.0892252567 0.3859317366 -1.6082540964 H -0.9952199321 0.4330744056 -1.9370854478 H -21.4861515403 0.9320461927 13.9729741154 O 1.8206468278 -1.0816877541 -2.7937310433 H 2.6311199716 -1.5408347098 -3.0952679189 H 1.1133986976 -1.7504118747 -2.6068142165 O 1.2592089802 1.1872186591 -4.0601228696 H 1.0082320573 0.5603340420 -4.7670646626 H 0.9998309059 2.0960308159 -4.3257471557 O 2.1508584269 0.3557301747 -0.3083991571 H 2.7599074720 -0.3648138492 -0.0480450254 H 1.3747283557 0.2741985018 0.2920385295 N -22.3874081924 0.5680788053 13.5131114021 H -23.1212060812 1.3179435013 13.4945800037 H -22.1686961182 0.3823303682 12.4957491085 H -22.8018514406 -0.2801055638 14.0193978430 23 # ORCA AIMD Position Step 1244, t=1244.00 fs, E_Pot=-756.29725001 Hartree Al 1.4944387668 0.7301913579 -2.1679375536 O 1.4146801997 2.6495116733 -1.7976565115 H 2.1246960632 3.2767780753 -1.5766553329 H 0.5933540008 2.8776245251 -1.2927877908 O 3.4334530540 1.1330593369 -2.6006002760 H 3.6594402749 1.4700585974 -3.4951426774 H 4.2447063162 1.1676177139 -2.0358887388 O -0.0828343402 0.3859746231 -1.6094318768 H -0.9932297355 0.4349516365 -1.9400104041 H -21.4675277115 0.9380853833 14.0005051908 O 1.8228418431 -1.0818687761 -2.7928685746 H 2.6260531649 -1.5477757396 -3.1045531134 H 1.1118399206 -1.7443222392 -2.6058311444 O 1.2620917478 1.1885406403 -4.0637736570 H 1.0108009860 0.5590518635 -4.7695168148 H 1.0059610984 2.0965940877 -4.3345398391 O 2.1549923916 0.3555630203 -0.3109112981 H 2.7672080703 -0.3671370529 -0.0438025499 H 1.3830240803 0.2747540942 0.2907101473 N -22.3678177092 0.5693935673 13.5272990142 H -23.1048154151 1.3091621079 13.5058910635 H -22.1435978442 0.3718424920 12.5177616449 H -22.7688844262 -0.2894370840 14.0235910033 23 # ORCA AIMD Position Step 1245, t=1245.00 fs, E_Pot=-756.29846747 Hartree Al 1.4985750592 0.7289668999 -2.1707741576 O 1.4203054264 2.6501262724 -1.7999709594 H 2.1278591574 3.2823619258 -1.5699113809 H 0.5937735163 2.8715605913 -1.2914251605 O 3.4396109860 1.1342670197 -2.6030141155 H 3.6697861205 1.4743939085 -3.4906688595 H 4.2458482967 1.1737388844 -2.0360088092 O -0.0766189848 0.3860424322 -1.6105427856 H -0.9910116272 0.4367518194 -1.9427859081 H -21.4614173397 0.9389893691 14.0238245224 O 1.8249823011 -1.0822545396 -2.7919930940 H 2.6215999229 -1.5557299479 -3.1141192445 H 1.1117012137 -1.7365946986 -2.6050245506 O 1.2651162803 1.1900508713 -4.0674351997 H 1.0121247592 0.5572094136 -4.7731544370 H 1.0106386485 2.0970065481 -4.3444827495 O 2.1593536383 0.3553267332 -0.3135590739 H 2.7744152177 -0.3685828311 -0.0397109097 H 1.3885948303 0.2755080928 0.2897719578 N -22.3478281004 0.5707033845 13.5416310109 H -23.0867772030 1.3005385613 13.5197840491 H -22.1190237045 0.3589387103 12.5448106452 H -22.7301030417 -0.2913120201 14.0227211378 23 # ORCA AIMD Position Step 1246, t=1246.00 fs, E_Pot=-756.29958092 Hartree Al 1.5028730878 0.7277546083 -2.1735336997 O 1.4254686219 2.6506811818 -1.8021857748 H 2.1320623451 3.2898602187 -1.5617465081 H 0.5981227646 2.8662498216 -1.2922494676 O 3.4457672593 1.1353574339 -2.6052555128 H 3.6816871958 1.4788731711 -3.4875924912 H 4.2453360356 1.1799087926 -2.0373245590 O -0.0707396502 0.3861368131 -1.6116227800 H -0.9866118476 0.4383734918 -1.9447077875 H -21.4657092922 0.9356345989 14.0432802920 O 1.8271706761 -1.0828142284 -2.7911471784 H 2.6172737201 -1.5642007280 -3.1237016886 H 1.1117836927 -1.7283213448 -2.6040654504 O 1.2682561899 1.1916962692 -4.0711592101 H 1.0125393526 0.5555267724 -4.7771349803 H 1.0139492165 2.0972066145 -4.3553665378 O 2.1640150220 0.3549311021 -0.3162927682 H 2.7804101384 -0.3677519003 -0.0364539117 H 1.3913816533 0.2765297239 0.2891659784 N -22.3274116022 0.5719749441 13.5561344043 H -23.0687141168 1.2932128728 13.5359161516 H -22.0940838715 0.3443558574 12.5738757049 H -22.6876076933 -0.2880168765 14.0191865998 23 # ORCA AIMD Position Step 1247, t=1247.00 fs, E_Pot=-756.29940948 Hartree Al 1.5073517412 0.7265748255 -2.1762219551 O 1.4302822855 2.6512909490 -1.8042464364 H 2.1354117202 3.2973256796 -1.5529524047 H 0.6063167258 2.8616919007 -1.2953127849 O 3.4518115203 1.1363049592 -2.6073415353 H 3.6951012486 1.4838277105 -3.4869524214 H 4.2447515760 1.1860777828 -2.0384686753 O -0.0652701466 0.3862565207 -1.6126841790 H -0.9792970158 0.4397759355 -1.9454949966 H -21.4749246701 0.9302974638 14.0610242219 O 1.8295291576 -1.0835107581 -2.7903809274 H 2.6124591808 -1.5725999344 -3.1329542834 H 1.1106936761 -1.7207646517 -2.6025773760 O 1.2714775251 1.1934258267 -4.0750129677 H 1.0124491644 0.5547812847 -4.7804726627 H 1.0160405349 2.0970287161 -4.3668753238 O 2.1689417573 0.3543423952 -0.3190437224 H 2.7848233182 -0.3641819531 -0.0343423361 H 1.3922722943 0.2779308003 0.2881370227 N -22.3067309057 0.5732547309 13.5706869200 H -23.0520550201 1.2879352263 13.5537577151 H -22.0677630202 0.3288718800 12.6012741657 H -22.6444722831 -0.2839990220 14.0165532887 23 # ORCA AIMD Position Step 1248, t=1248.00 fs, E_Pot=-756.29817943 Hartree Al 1.5120315522 0.7254448981 -2.1788470785 O 1.4349478759 2.6520464943 -1.8061522568 H 2.1362606949 3.3028943013 -1.5443809918 H 0.6166974343 2.8582041230 -1.2997690460 O 3.4576597484 1.1371147207 -2.6093712937 H 3.7096509957 1.4891093949 -3.4885535116 H 4.2456918102 1.1922186741 -2.0380289015 O -0.0601731042 0.3863958083 -1.6137085270 H -0.9698887931 0.4410069520 -1.9454120376 H -21.4812119226 0.9263251824 14.0806922323 O 1.8321381525 -1.0843243097 -2.7897303388 H 2.6067449826 -1.5804791305 -3.1416096177 H 1.1075043412 -1.7147553136 -2.6003105019 O 1.2747519330 1.1952108114 -4.0790520369 H 1.0121719281 0.5554199442 -4.7824715790 H 1.0170990646 2.0962945114 -4.3786347983 O 2.1740137425 0.3535945980 -0.3217547079 H 2.7881830336 -0.3584912030 -0.0332309925 H 1.3926442913 0.2798252580 0.2856057035 N -22.2861205652 0.5746064009 13.5850205067 H -23.0375590234 1.2846717775 13.5726671185 H -22.0392040557 0.3134584854 12.6240104697 H -22.6039390868 -0.2844288648 14.0185891648 23 # ORCA AIMD Position Step 1249, t=1249.00 fs, E_Pot=-756.29752980 Hartree Al 1.5169293064 0.7243766339 -2.1814171023 O 1.4396695378 2.6529787044 -1.8079542596 H 2.1340103880 3.3055425712 -1.5366341988 H 0.6265919823 2.8562550556 -1.3042139620 O 3.4633013365 1.1378214258 -2.6114740690 H 3.7246866213 1.4941451748 -3.4911231734 H 4.2489271867 1.1982871318 -2.0352062854 O -0.0553221774 0.3865477066 -1.6146582597 H -0.9603327717 0.4421832556 -1.9451166284 H -21.4770913054 0.9270174942 14.1059887547 O 1.8349917270 -1.0852681911 -2.7892026844 H 2.6001428069 -1.5876854313 -3.1495892930 H 1.1022503295 -1.7102748400 -2.5972681618 O 1.2780656907 1.1970527137 -4.0832997270 H 1.0118284081 0.5573073408 -4.7830108888 H 1.0173058099 2.0949519688 -4.3902721253 O 2.1790785498 0.3527781467 -0.3244056612 H 2.7917223144 -0.3521349830 -0.0325896852 H 1.3937178164 0.2822636962 0.2806758937 N -22.2659619042 0.5759987761 13.5988334953 H -23.0251640334 1.2825865919 13.5919599331 H -22.0080299122 0.2994347743 12.6409585776 H -22.5683138052 -0.2926598796 14.0278191710 23 # ORCA AIMD Position Step 1250, t=1250.00 fs, E_Pot=-756.29810813 Hartree Al 1.5220575189 0.7233809289 -2.1839398358 O 1.4445594273 2.6540508169 -1.8097225031 H 2.1294142998 3.3054275422 -1.5298911760 H 0.6334214408 2.8561985225 -1.3073571518 O 3.4688101693 1.1384735896 -2.6137381702 H 3.7394626339 1.4982097973 -3.4930161748 H 4.2539323735 1.2041706061 -2.0302057804 O -0.0505693001 0.3867042628 -1.6154904444 H -0.9528550768 0.4434444636 -1.9453665734 H -21.4595997244 0.9337824543 14.1381405542 O 1.8379920746 -1.0863833225 -2.7887747983 H 2.5931244952 -1.5943896506 -3.1570266448 H 1.0959423637 -1.7065060922 -2.5937157578 O 1.2814179673 1.1989762106 -4.0877387006 H 1.0113357917 0.5597437041 -4.7825437170 H 1.0168151929 2.0931304479 -4.4014396558 O 2.1840101658 0.3520038877 -0.3270208190 H 2.7968313370 -0.3467828793 -0.0317431426 H 1.3960700419 0.2851833994 0.2730415162 N -22.2464431450 0.5772538370 13.6120075644 H -23.0141674744 1.2803672959 13.6109537466 H -21.9745441636 0.2884558965 12.6532073429 H -22.5381726114 -0.3079712844 14.0443777798 23 # ORCA AIMD Position Step 1251, t=1251.00 fs, E_Pot=-756.29853922 Hartree Al 1.5274217840 0.7224698431 -2.1864214469 O 1.4495710143 2.6551805833 -1.8115014937 H 2.1243638780 3.3037829147 -1.5238759551 H 0.6359510532 2.8579920343 -1.3087654619 O 3.4743115181 1.1391115134 -2.6161688791 H 3.7533809980 1.5007684235 -3.4930446438 H 4.2591443603 1.2096913454 -2.0240700778 O -0.0458257564 0.3868595469 -1.6161810882 H -0.9487662320 0.4448841389 -1.9466026419 H -21.4321695936 0.9451964135 14.1744642939 O 1.8409936137 -1.0877159343 -2.7884055506 H 2.5864082438 -1.6009748909 -3.1642019135 H 1.0900667388 -1.7022882841 -2.5900517979 O 1.2848163361 1.2010124405 -4.0923215282 H 1.0104788492 0.5617096730 -4.7818562103 H 1.0157399067 2.0911450693 -4.4118504766 O 2.1887655744 0.3513519149 -0.3296562944 H 2.8043280923 -0.3434940342 -0.0301996002 H 1.3994327173 0.2883951673 0.2631389160 N -22.2274032149 0.5781214984 13.6247395156 H -23.0035996388 1.2766938814 13.6290110683 H -21.9396382746 0.2822093128 12.6633355825 H -22.5125430236 -0.3258301368 14.0661688653 23 # ORCA AIMD Position Step 1252, t=1252.00 fs, E_Pot=-756.29788524 Hartree Al 1.5330237764 0.7216551476 -2.1888691018 O 1.4545111843 2.6562811140 -1.8132840179 H 2.1212328216 3.3023894570 -1.5180157333 H 0.6348408937 2.8611119820 -1.3091477417 O 3.4799292258 1.1397532219 -2.6186941811 H 3.7661522203 1.5016778057 -3.4909555475 H 4.2627179947 1.2146471639 -2.0181365812 O -0.0411046472 0.3870137104 -1.6167439292 H -0.9476696263 0.4464957611 -1.9486716428 H -21.4019254350 0.9581120204 14.2098704848 O 1.8438680839 -1.0892958355 -2.7880564662 H 2.5806492884 -1.6078324296 -3.1713977698 H 1.0859006177 -1.6966976496 -2.5866271553 O 1.2882710048 1.2031802822 -4.0969996240 H 1.0090543290 0.5622739784 -4.7816767062 H 1.0141543622 2.0894184689 -4.4212968781 O 2.1934132132 0.3508385308 -0.3323788500 H 2.8139954992 -0.3422140971 -0.0278873980 H 1.4028085200 0.2916000219 0.2520230695 N -22.2084375055 0.5783821448 13.6374430009 H -22.9925456961 1.2706131976 13.6455999964 H -21.9044690756 0.2820017698 12.6742166366 H -22.4897842193 -0.3403897816 14.0901179116 23 # ORCA AIMD Position Step 1253, t=1253.00 fs, E_Pot=-756.29700499 Hartree Al 1.5388657534 0.7209493783 -2.1912918872 O 1.4591353326 2.6573069453 -1.8150104035 H 2.1218539790 3.3026653832 -1.5118035558 H 0.6322024442 2.8647318751 -1.3100202790 O 3.4857336209 1.1403867228 -2.6211993009 H 3.7778622054 1.5012473511 -3.4875688681 H 4.2633808047 1.2188830797 -2.0133809461 O -0.0365045835 0.3871716105 -1.6172238066 H -0.9477262871 0.4481825097 -1.9509222972 H -21.3756899558 0.9694550291 14.2394997747 O 1.8465580114 -1.0911256882 -2.7877106515 H 2.5761381723 -1.6151510947 -3.1787422654 H 1.0839875197 -1.6894588292 -2.5836047446 O 1.2917864040 1.2054706001 -4.1017510218 H 1.0070227203 0.5610035952 -4.7822872404 H 1.0121150655 2.0883373641 -4.4296394640 O 2.1981042494 0.3504162080 -0.3352440520 H 2.8246145465 -0.3418328047 -0.0251640517 H 1.4049482779 0.2944485912 0.2409678607 N -22.1891212453 0.5779043957 13.6505540735 H -22.9803868448 1.2617409952 13.6603295842 H -21.8700884025 0.2884479211 12.6879784272 H -22.4683764601 -0.3469827553 14.1134093197 23 # ORCA AIMD Position Step 1254, t=1254.00 fs, E_Pot=-756.29716381 Hartree Al 1.5449438043 0.7203647949 -2.1936975526 O 1.4632727478 2.6582868670 -1.8165895797 H 2.1266373585 3.3048282160 -1.5051968895 H 0.6304347205 2.8680467193 -1.3129503450 O 3.4917105934 1.1409745015 -2.6235727295 H 3.7888794289 1.5000981733 -3.4844312531 H 4.2609429631 1.2223441231 -2.0100068063 O -0.0321444553 0.3873412705 -1.6176777253 H -0.9466361949 0.4498111836 -1.9525462694 H -21.3577668950 0.9772824328 14.2603318503 O 1.8490964575 -1.0931792793 -2.7873824564 H 2.5726815556 -1.6228058303 -3.1861179747 H 1.0839259429 -1.6810783428 -2.5809003445 O 1.2953532276 1.2078416766 -4.1065894849 H 1.0045791876 0.5581499008 -4.7833737891 H 1.0096842463 2.0881252648 -4.4367773580 O 2.2029938776 0.3500109146 -0.3382776531 H 2.8345499265 -0.3408406068 -0.0225710459 H 1.4049805365 0.2966093503 0.2309522857 N -22.1691646310 0.5766732517 13.6643982364 H -22.9669174081 1.2502983495 13.6729456202 H -21.8371893716 0.3013317022 12.7053942986 H -22.4473318072 -0.3434653000 14.1341844708 23 # ORCA AIMD Position Step 1255, t=1255.00 fs, E_Pot=-756.29848036 Hartree Al 1.5512470102 0.7199122763 -2.1960913228 O 1.4668978104 2.6593152594 -1.8179311898 H 2.1344328836 3.3077453940 -1.4987411623 H 0.6311479227 2.8705588371 -1.3188882814 O 3.4977636646 1.1414689544 -2.6257515007 H 3.7996489098 1.4988842142 -3.4831382231 H 4.2563574888 1.2250998501 -2.0073709832 O -0.0280949911 0.3875287092 -1.6181465546 H -0.9428482972 0.4512880108 -1.9530044725 H -21.3494400471 0.9810823023 14.2716449657 O 1.8515854786 -1.0954067927 -2.7871117305 H 2.5697107010 -1.6304096250 -3.1931958282 H 1.0845550715 -1.6726645819 -2.5782327535 O 1.2989472490 1.2102306396 -4.1115498401 H 1.0020943164 0.5545110994 -4.7841977314 H 1.0069449981 2.0887695429 -4.4426252254 O 2.2081575488 0.3495656545 -0.3414673600 H 2.8424525346 -0.3380739068 -0.0205321688 H 1.4029364036 0.2978339331 0.2222674826 N -22.1484733170 0.5748016972 13.6791320843 H -22.9523384667 1.2370233227 13.6833152421 H -21.8059966930 0.3196265986 12.7257407906 H -22.4263172567 -0.3306062385 14.1517983293 23 # ORCA AIMD Position Step 1256, t=1256.00 fs, E_Pot=-756.29975744 Hartree Al 1.5577560814 0.7196022134 -2.1984761388 O 1.4701272221 2.6605038472 -1.8189793078 H 2.1431493055 3.3095219789 -1.4933428100 H 0.6345845092 2.8722231633 -1.3278536413 O 3.5037507756 1.1418322262 -2.6277531059 H 3.8104574749 1.4979902581 -3.4845898664 H 4.2513939217 1.2273338798 -2.0042228041 O -0.0243333168 0.3877350749 -1.6186403931 H -0.9362671600 0.4526084480 -1.9522720957 H -21.3489174512 0.9818906832 14.2751512811 O 1.8541456623 -1.0977482995 -2.7869456885 H 2.5665761976 -1.6375182596 -3.1995868295 H 1.0844612531 -1.6654994610 -2.5752551944 O 1.3025377999 1.2125755952 -4.1166639800 H 0.9999688835 0.5510808105 -4.7839643111 H 1.0040101702 2.0900144778 -4.4471033460 O 2.2135512763 0.3490706156 -0.3447729783 H 2.8477885446 -0.3332280230 -0.0191295282 H 1.3998459756 0.2979910306 0.2144460956 N -22.1271582817 0.5725233266 13.6947096743 H -22.9371569088 1.2230074988 13.6914239854 H -21.7762682899 0.3416441033 12.7470227520 H -22.4056774036 -0.3120863274 14.1669249778 23 # ORCA AIMD Position Step 1257, t=1257.00 fs, E_Pot=-756.29969743 Hartree Al 1.5644471821 0.7194408619 -2.2008538484 O 1.4731643483 2.6619213819 -1.8197430589 H 2.1508108732 3.3085018085 -1.4898043579 H 0.6395148318 2.8734491487 -1.3389286173 O 3.5095470043 1.1420533407 -2.6296686983 H 3.8212847502 1.4973412352 -3.4885074783 H 4.2478763032 1.2292782997 -1.9993213025 O -0.0207365250 0.3879579591 -1.6191413654 H -0.9282318941 0.4538631057 -1.9508290658 H -21.3515170176 0.9823131865 14.2749199191 O 1.8568537720 -1.1001550872 -2.7869153037 H 2.5628734332 -1.6438730024 -3.2050326566 H 1.0826881719 -1.6604741147 -2.5717408925 O 1.3061042016 1.2148380512 -4.1219389299 H 0.9984495776 0.5486060934 -4.7822421649 H 1.0009890048 2.0914944271 -4.4501769469 O 2.2190349414 0.3485725850 -0.3481540005 H 2.8510311114 -0.3269985227 -0.0180276289 H 1.3972700519 0.2970577184 0.2065869525 N -22.1055117626 0.5701396760 13.7108658011 H -22.9219389093 1.2094155174 13.6973820384 H -21.7474783662 0.3653559132 12.7667151622 H -22.3862964463 -0.2938338889 14.1813738461 23 # ORCA AIMD Position Step 1258, t=1258.00 fs, E_Pot=-756.29857854 Hartree Al 1.5713000933 0.7194305874 -2.2032286926 O 1.4762215044 2.6635575604 -1.8202986959 H 2.1563489189 3.3039987587 -1.4884570426 H 0.6437273639 2.8749535809 -1.3506087256 O 3.5150995792 1.1421502487 -2.6316099206 H 3.8318445493 1.4964700546 -3.4935787037 H 4.2468369571 1.2311161906 -1.9921549888 O -0.0171210973 0.3881926944 -1.6196156015 H -0.9209078876 0.4552043434 -1.9494479193 H -21.3505805130 0.9861588603 14.2767026753 O 1.8597001303 -1.1026066401 -2.7870189146 H 2.5586171456 -1.6495374242 -3.2095187575 H 1.0792703806 -1.6577027067 -2.5677295624 O 1.3096469199 1.2170124059 -4.1273451339 H 0.9975224156 0.5473167518 -4.7791828080 H 0.9979533209 2.0928852125 -4.4518915734 O 2.2244347601 0.3481587024 -0.3515950592 H 2.8534247965 -0.3207930043 -0.0165899436 H 1.3966106732 0.2950860857 0.1978453372 N -22.0839453333 0.5679172157 13.7271572915 H -22.9070849155 1.1972295695 13.7014332151 H -21.7191311216 0.3887655064 12.7827695362 H -22.3691750045 -0.2823467636 14.1973805829 23 # ORCA AIMD Position Step 1259, t=1259.00 fs, E_Pot=-756.29816928 Hartree Al 1.5782967564 0.7195713032 -2.2056070214 O 1.4794345174 2.6653216765 -1.8207617012 H 2.1599481950 3.2965848021 -1.4889900383 H 0.6450297252 2.8774811870 -1.3614199557 O 3.5204433808 1.1421570393 -2.6336413754 H 3.8417792040 1.4947870309 -3.4981145595 H 4.2480557402 1.2329095680 -1.9833525150 O -0.0133163988 0.3884360618 -1.6200366086 H -0.9161748270 0.4567722978 -1.9488024202 H -21.3401252415 0.9970232193 14.2858906403 O 1.8625890183 -1.1051103787 -2.7872216783 H 2.5542257071 -1.6548875944 -3.2132814013 H 1.0752424530 -1.6565370046 -2.5635345463 O 1.3131895909 1.2191205176 -4.1328159619 H 0.9969033006 0.5468897158 -4.7754968393 H 0.9949073869 2.0940188569 -4.4523902364 O 2.2296158430 0.3479197838 -0.3551115373 H 2.8564033555 -0.3161100801 -0.0141577766 H 1.3985293367 0.2921619601 0.1878284286 N -22.0628499218 0.5659841138 13.7431352415 H -22.8926789556 1.1870527315 13.7039547612 H -21.6910865551 0.4102045740 12.7945402873 H -22.3546382217 -0.2819394990 14.2162662421 23 # ORCA AIMD Position Step 1260, t=1260.00 fs, E_Pot=-756.29896874 Hartree Al 1.5854124214 0.7198625687 -2.2079937683 O 1.4827925611 2.6670699109 -1.8212422040 H 2.1629175933 3.2879397816 -1.4905057916 H 0.6424353636 2.8814822010 -1.3705621531 O 3.5256661978 1.1421046337 -2.6357429885 H 3.8508732097 1.4918849914 -3.5008114345 H 4.2502999008 1.2345959388 -1.9744935925 O -0.0092387895 0.3886901739 -1.6204076739 H -0.9145588612 0.4586122004 -1.9490932076 H -21.3185601066 1.0159824880 14.3045970284 O 1.8653809324 -1.1076850714 -2.7874719141 H 2.5503311319 -1.6604509259 -3.2166900727 H 1.0721233666 -1.6559629488 -2.5596078088 O 1.3167691526 1.2211930233 -4.1382572343 H 0.9961432988 0.5466620759 -4.7722131605 H 0.9917870504 2.0949256399 -4.4519091563 O 2.2345378224 0.3479062079 -0.3587327053 H 2.8608698715 -0.3138116632 -0.0104173228 H 1.4026941100 0.2883759326 0.1767707629 N -22.0423990559 0.5643356850 13.7585933394 H -22.8784777109 1.1790411168 13.7054551856 H -21.6636816533 0.4284315306 12.8030777101 H -22.3416637018 -0.2925389475 14.2373054694 23 # ORCA AIMD Position Step 1261, t=1261.00 fs, E_Pot=-756.29934492 Hartree Al 1.5926171267 0.7203040801 -2.2103942502 O 1.4861315323 2.6686527759 -1.8218076558 H 2.1671268561 3.2802746748 -1.4917859934 H 0.6368192371 2.8869401350 -1.3782323715 O 3.5308528015 1.1420053206 -2.6378210592 H 3.8591970263 1.4877162811 -3.5012598306 H 4.2520377239 1.2360604941 -1.9674185026 O -0.0049172830 0.3889623921 -1.6207645414 H -0.9149556319 0.4606482333 -1.9499533666 H -21.2900412685 1.0404368173 14.3304650662 O 1.8679555363 -1.1103452447 -2.7877244340 H 2.5474556866 -1.6666543772 -3.2200658901 H 1.0712252616 -1.6550846621 -2.5563448695 O 1.3204230471 1.2232485249 -4.1435737418 H 0.9948048466 0.5460169875 -4.7702651316 H 0.9884719752 2.0957628135 -4.4507287102 O 2.2392760258 0.3481003894 -0.3624795219 H 2.8667362112 -0.3136607699 -0.0056358304 H 1.4078742615 0.2837981694 0.1654452898 N -22.0224552840 0.5629351990 13.7736694653 H -22.8640109043 1.1729276108 13.7065443569 H -21.6375460940 0.4426260402 12.8106748518 H -22.3280293778 -0.3099451113 14.2579016602 23 # ORCA AIMD Position Step 1262, t=1262.00 fs, E_Pot=-756.29842842 Hartree Al 1.5998781851 0.7208946124 -2.2128129596 O 1.4892294500 2.6699740810 -1.8224701178 H 2.1739662591 3.2753630768 -1.4918102712 H 0.6305018963 2.8934516366 -1.3853291865 O 3.5360391013 1.1418458089 -2.6397522372 H 3.8671258853 1.4826189089 -3.5000602056 H 4.2522560255 1.2372159202 -1.9634482267 O -0.0004482284 0.3892657586 -1.6211672855 H -0.9151613254 0.4627136320 -1.9506419713 H -21.2615744274 1.0655841719 14.3586755403 O 1.8702688948 -1.1130942008 -2.7879641121 H 2.5457450200 -1.6735947241 -3.2234937411 H 1.0730556149 -1.6535366353 -2.5539092540 O 1.3241773591 1.2252769146 -4.1487018582 H 0.9926652459 0.5447811769 -4.7701264258 H 0.9848335483 2.0967286164 -4.4491342698 O 2.2439892518 0.3484265130 -0.3663517587 H 2.8730526439 -0.3144885112 -0.0006097602 H 1.4124375377 0.2784870941 0.1548248765 N -22.0026993432 0.5617873607 13.7886890853 H -22.8486831274 1.1681348779 13.7079061068 H -21.6132618460 0.4523066909 12.8199560878 H -22.3112558082 -0.3283615873 14.2749871492 23 # ORCA AIMD Position Step 1263, t=1263.00 fs, E_Pot=-756.29726758 Hartree Al 1.6071727462 0.7216347879 -2.2152571748 O 1.4919320652 2.6710265017 -1.8231926622 H 2.1834445892 3.2737077175 -1.4902254749 H 0.6261683591 2.9004971077 -1.3928885459 O 3.5411946890 1.1415918643 -2.6414339327 H 3.8752275477 1.4771719248 -3.4985369117 H 4.2509024132 1.2380629552 -1.9628896549 O 0.0040783658 0.3896108690 -1.6216681289 H -0.9131587703 0.4646481983 -1.9504967824 H -21.2393802264 1.0867385213 14.3846468517 O 1.8723686061 -1.1159217103 -2.7882119637 H 2.5449114940 -1.6809870313 -3.2267812143 H 1.0771411946 -1.6516040062 -2.5521756112 O 1.3280392942 1.2272382989 -4.1536248618 H 0.9898106601 0.5433899967 -4.7716531388 H 0.9807858318 2.0979197062 -4.4473453611 O 2.2488405049 0.3487855532 -0.3703232608 H 2.8785541635 -0.3147784440 0.0036463761 H 1.4150776881 0.2725225813 0.1456214066 N -21.9828222255 0.5609343767 13.8039602284 H -22.8319816170 1.1639653341 13.7102219975 H -21.5910600368 0.4572585208 12.8329884167 H -22.2894627042 -0.3427790692 14.2862880475 23 # ORCA AIMD Position Step 1264, t=1264.00 fs, E_Pot=-756.29716031 Hartree Al 1.6144722587 0.7225229886 -2.2177300491 O 1.4942399700 2.6718873459 -1.8239156213 H 2.1939725813 3.2743610133 -1.4874879670 H 0.6256639247 2.9077034651 -1.4015052719 O 3.5462281080 1.1412027785 -2.6428300150 H 3.8840281984 1.4719489194 -3.4981214805 H 4.2489817102 1.2387081404 -1.9649104869 O 0.0086414953 0.3900055802 -1.6223004078 H -0.9079216200 0.4663601867 -1.9492009541 H -21.2269810397 1.1007626617 14.4055436435 O 1.8743722669 -1.1188019887 -2.7885168484 H 2.5444099863 -1.6882955850 -3.2295575301 H 1.0821850647 -1.6500915671 -2.5507642166 O 1.3319958753 1.2290778692 -4.1583638283 H 0.9865801569 0.5427180868 -4.7742378935 H 0.9763310957 2.0992523264 -4.4454789518 O 2.2539113990 0.3490991464 -0.3743416499 H 2.8823737566 -0.3134179663 0.0063169597 H 1.4154244010 0.2660621349 0.1378892977 N -21.9626435395 0.5604424273 13.8196534378 H -22.8136686294 1.1597792469 13.7140867888 H -21.5706750068 0.4574831014 12.8506800505 H -22.2618346078 -0.3503454519 14.2909909126 23 # ORCA AIMD Position Step 1265, t=1265.00 fs, E_Pot=-756.29821392 Hartree Al 1.6217460784 0.7235540495 -2.2202317996 O 1.4962963767 2.6726667746 -1.8245906309 H 2.2031290461 3.2755788851 -1.4845437336 H 0.6293529830 2.9150022317 -1.4110834238 O 3.5510205305 1.1406513886 -2.6439908832 H 3.8937449713 1.4672474426 -3.4996372485 H 4.2481618118 1.2393263797 -1.9679041946 O 0.0133085079 0.3904496753 -1.6230628854 H -0.8999494806 0.4678752411 -1.9469644266 H -21.2249467067 1.1064557137 14.4205806390 O 1.8764125810 -1.1216971672 -2.7889330895 H 2.5437159922 -1.6949640440 -3.2314513906 H 1.0866029153 -1.6499662731 -2.5492010623 O 1.3360187862 1.2307482051 -4.1629514067 H 0.9834018075 0.5436828175 -4.7771452524 H 0.9715744678 2.1004784244 -4.4435458483 O 2.2591603472 0.3493338966 -0.3783379013 H 2.8844312416 -0.3101156208 0.0070420906 H 1.4141965344 0.2593769225 0.1309872591 N -21.9421400391 0.5603926597 13.8357735934 H -22.7939298506 1.1551171268 13.7199267254 H -21.5513341931 0.4531982350 12.8725773178 H -22.2286969851 -0.3507459570 14.2898519531 23 # ORCA AIMD Position Step 1266, t=1266.00 fs, E_Pot=-756.29930656 Hartree Al 1.6289580061 0.7247192214 -2.2227593864 O 1.4983238442 2.6734475028 -1.8252085034 H 2.2087529706 3.2757239155 -1.4823369164 H 0.6360316158 2.9226608900 -1.4208835738 O 3.5554780828 1.1399367793 -2.6450356885 H 3.9041598682 1.4629684193 -3.5029368621 H 4.2501124756 1.2400904098 -1.9701435779 O 0.0182217163 0.3909355623 -1.6239259128 H -0.8910454839 0.4693270551 -1.9444291447 H -21.2308980328 1.1047782422 14.4311537081 O 1.8785756274 -1.1245711775 -2.7894948852 H 2.5425961982 -1.7006656227 -3.2322807931 H 1.0892395687 -1.6518688861 -2.5471278772 O 1.3400768965 1.2322297293 -4.1674094113 H 0.9806097336 0.5468469086 -4.7798429382 H 0.9667089197 2.1012559436 -4.4414612275 O 2.2644402403 0.3495095340 -0.3822498192 H 2.8855283913 -0.3055017208 0.0060218529 H 1.4128255975 0.2528177475 0.1238426403 N -21.9214405091 0.5608660129 13.8521516337 H -22.7734414618 1.1497592138 13.7279257649 H -21.5318354243 0.4448733886 12.8969755157 H -22.1914579825 -0.3463120656 14.2851293051 23 # ORCA AIMD Position Step 1267, t=1267.00 fs, E_Pot=-756.29921056 Hartree Al 1.6360738824 0.7260056050 -2.2253088102 O 1.5005366499 2.6742465716 -1.8258111365 H 2.2099071241 3.2740434571 -1.4813750097 H 0.6434068632 2.9311492774 -1.4297862090 O 3.5595868571 1.1390870235 -2.6460892058 H 3.9146781816 1.4586844982 -3.5069969790 H 4.2556142637 1.2410518544 -1.9707065271 O 0.0235444651 0.3914532833 -1.6248518741 H -0.8833822452 0.4708894180 -1.9423545277 H -21.2397231023 1.0988999644 14.4408225399 O 1.8808581766 -1.1274073860 -2.7901992032 H 2.5412548046 -1.7054450063 -3.2321544520 H 1.0899413553 -1.6557353531 -2.5444843360 O 1.3441510652 1.2335397512 -4.1717355129 H 0.9783071764 0.5521340514 -4.7822482837 H 0.9619619326 2.1013276239 -4.4391106160 O 2.2695677434 0.3496865010 -0.3860465658 H 2.8870651648 -0.3008570176 0.0038779711 H 1.4127174602 0.2467380454 0.1154535987 N -21.9007991645 0.5619032578 13.8684514462 H -22.7532584290 1.1436915721 13.7380163026 H -21.5107791216 0.4332672418 12.9214967510 H -22.1523097069 -0.3415215987 14.2801807951 23 # ORCA AIMD Position Step 1268, t=1268.00 fs, E_Pot=-756.29815923 Hartree Al 1.6430691569 0.7273977616 -2.2278794275 O 1.5030574950 2.6750144625 -1.8264737366 H 2.2072448661 3.2709502983 -1.4815355635 H 0.6490848190 2.9408884864 -1.4367819274 O 3.5634300919 1.1381484145 -2.6472179227 H 3.9245712340 1.4538602139 -3.5104841848 H 4.2641101531 1.2420807688 -1.9699382137 O 0.0293918870 0.3919959222 -1.6258184252 H -0.8783861318 0.4726850875 -1.9412323016 H -21.2445656568 1.0936581664 14.4547033836 O 1.8831722545 -1.1302149807 -2.7910076874 H 2.5402396045 -1.7096711239 -3.2314228216 H 1.0896012937 -1.6607838047 -2.5415298275 O 1.3482424919 1.2347241785 -4.1759044487 H 0.9763494808 0.5588532679 -4.7847188027 H 0.9575266375 2.1006482968 -4.4363853508 O 2.2744021223 0.3499354500 -0.3897346116 H 2.8904626240 -0.2975225610 0.0013311946 H 1.4146447406 0.2413830358 0.1052728709 N -21.8805407624 0.5634431264 13.8842275407 H -22.7345818429 1.1369976705 13.7499084217 H -21.4869008376 0.4194562023 12.9439558407 H -22.1136229201 -0.3415208812 14.2785824206 23 # ORCA AIMD Position Step 1269, t=1269.00 fs, E_Pot=-756.29779887 Hartree Al 1.6499279480 0.7288818976 -2.2304730799 O 1.5058564967 2.6756634793 -1.8272696839 H 2.2027888487 3.2678656970 -1.4821280097 H 0.6517559806 2.9519078019 -1.4414801497 O 3.5671556532 1.1371676314 -2.6484047076 H 3.9332375544 1.4480993354 -3.5124083735 H 4.2739549963 1.2428956256 -1.9692016007 O 0.0357770947 0.3925627941 -1.6268336444 H -0.8759497635 0.4747123831 -1.9410276070 H -21.2393355434 1.0936535288 14.4774734189 O 1.8853897677 -1.1330189701 -2.7918651001 H 2.5402267504 -1.7138594355 -3.2305347322 H 1.0896619538 -1.6658651275 -2.5387038122 O 1.3523684305 1.2358372693 -4.1798767501 H 0.9744442764 0.5659449973 -4.7878658888 H 0.9535248238 2.0994423788 -4.4332090266 O 2.2789038337 0.3502989084 -0.3933431738 H 2.8965015365 -0.2962314887 -0.0011985781 H 1.4184636870 0.2368234576 0.0933950273 N -21.8609363460 0.5652876106 13.8990865989 H -22.7184538790 1.1297377094 13.7631692906 H -21.4594490031 0.4048364513 12.9632180629 H -22.0771682028 -0.3496188016 14.2828852269 23 # ORCA AIMD Position Step 1270, t=1270.00 fs, E_Pot=-756.29858669 Hartree Al 1.6566354066 0.7304420358 -2.2330923333 O 1.5087565902 2.6761164234 -1.8282387495 H 2.1992074809 3.2666683534 -1.4821856717 H 0.6517802323 2.9636384330 -1.4442963356 O 3.5709095031 1.1361765577 -2.6495682392 H 3.9403772718 1.4413048299 -3.5125652271 H 4.2831942447 1.2431684282 -1.9700976612 O 0.0426065235 0.3931601725 -1.6279340062 H -0.8744556483 0.4768348507 -1.9412036703 H -21.2221832313 1.1003196429 14.5102328346 O 1.8874064140 -1.1358450370 -2.7927266589 H 2.5416667096 -1.7183604810 -3.2298003193 H 1.0914048884 -1.6699510707 -2.5364149494 O 1.3565452775 1.2369173671 -4.1836147908 H 0.9723511409 0.5723948628 -4.7922104516 H 0.9500134371 2.0981508897 -4.4295507922 O 2.2831534029 0.3507679679 -0.3969015446 H 2.9049153144 -0.2967243592 -0.0038376153 H 1.4231394004 0.2329401798 0.0805419906 N -21.8420187517 0.5671662601 13.9129249349 H -22.7054889852 1.1218885351 13.7773172353 H -21.4284396305 0.3910540830 12.9795759342 H -22.0436194669 -0.3651149886 14.2936854619 23 # ORCA AIMD Position Step 1271, t=1271.00 fs, E_Pot=-756.29900964 Hartree Al 1.6631701396 0.7320630336 -2.2357358937 O 1.5115285523 2.6763579564 -1.8293652166 H 2.1985889015 3.2687337409 -1.4810008510 H 0.6508987198 2.9750218647 -1.4462675624 O 3.5747791732 1.1351832487 -2.6506078923 H 3.9460525791 1.4336937213 -3.5116449356 H 4.2904012012 1.2426528917 -1.9736484017 O 0.0497374421 0.3937972248 -1.6291680043 H -0.8716370742 0.4788501099 -1.9410088040 H -21.1965757900 1.1109019494 14.5492727270 O 1.8891909307 -1.1387060322 -2.7935790024 H 2.5445979841 -1.7231988569 -3.2292674788 H 1.0953546189 -1.6725401214 -2.5348402514 O 1.3607756817 1.2379702628 -4.1871033428 H 0.9700578134 0.5776264042 -4.7978777947 H 0.9470010941 2.0972868227 -4.4253941115 O 2.2873167569 0.3512896678 -0.4004274301 H 2.9145310475 -0.2979025760 -0.0071591342 H 1.4271431152 0.2294527530 0.0677719694 N -21.8235216607 0.5688460758 13.9260119039 H -22.6956014492 1.1132551641 13.7919126626 H -21.3946574484 0.3798125665 12.9945366517 H -22.0127060447 -0.3835234259 14.3097367921 23 # ORCA AIMD Position Step 1272, t=1272.00 fs, E_Pot=-756.29823473 Hartree Al 1.6695187599 0.7337320100 -2.2384036081 O 1.5140213718 2.6764649917 -1.8305792641 H 2.2014076548 3.2740997441 -1.4786171632 H 0.6512198331 2.9848811404 -1.4485482381 O 3.5787712570 1.1341727766 -2.6514506977 H 3.9505926811 1.4256865411 -3.5109661554 H 4.2952004865 1.2412585295 -1.9798323608 O 0.0570566649 0.3944789946 -1.6305683209 H -0.8658309677 0.4806004489 -1.9399002183 H -21.1686846024 1.1205866943 14.5882931528 O 1.8908009676 -1.1415970375 -2.7944463528 H 2.5486047251 -1.7280302596 -3.2286899357 H 1.1010854269 -1.6738206182 -2.5338602707 O 1.3650414734 1.2389709541 -4.1903623553 H 0.9678758020 0.5816942791 -4.8044598957 H 0.9445207596 2.0972316694 -4.4207134880 O 2.2915702973 0.3517972739 -0.4039281504 H 2.9238300561 -0.2984058092 -0.0118508979 H 1.4291490345 0.2260287462 0.0560655113 N -21.8050267387 0.5701664881 13.9388251070 H -22.6879123948 1.1034690091 13.8066347148 H -21.3593743829 0.3726177252 13.0101295778 H -21.9837754173 -0.3989352800 14.3289204399 23 # ORCA AIMD Position Step 1273, t=1273.00 fs, E_Pot=-756.29715320 Hartree Al 1.6756773186 0.7354379619 -2.2410965072 O 1.5162383937 2.6765906188 -1.8317817025 H 2.2063776101 3.2813374527 -1.4759148550 H 0.6541721006 2.9923155727 -1.4519364919 O 3.5828195033 1.1331172146 -2.6520893190 H 3.9543869231 1.4177133657 -3.5119283674 H 4.2983852961 1.2390695681 -1.9875364857 O 0.0645352801 0.3952039605 -1.6321396789 H -0.8567121677 0.4820401517 -1.9377731917 H -21.1441350134 1.1252498358 14.6215295107 O 1.8923619092 -1.1444920616 -2.7953800369 H 2.5530141874 -1.7323170909 -3.2276602972 H 1.1073792914 -1.6745671121 -2.5330976874 O 1.3693080297 1.2398815243 -4.1934400332 H 0.9663533989 0.5851444334 -4.8111656555 H 0.9426810598 2.0981014522 -4.4154630147 O 2.2960190725 0.3522445709 -0.4074033150 H 2.9316272646 -0.2972757906 -0.0183267713 H 1.4286999832 0.2224122404 0.0459133055 N -21.7861657282 0.5710294717 13.9518244464 H -22.6809385127 1.0920864225 13.8212792091 H -21.3239391177 0.3705521580 13.0280926019 H -21.9562590875 -0.4065058168 14.3492224661 23 # ORCA AIMD Position Step 1274, t=1274.00 fs, E_Pot=-756.29697486 Hartree Al 1.6816480550 0.7371703254 -2.2438152506 O 1.5183197952 2.6769025513 -1.8328849161 H 2.2113071040 3.2882648855 -1.4742008128 H 0.6598961605 2.9969487780 -1.4566169896 O 3.5868177464 1.1319915634 -2.6525963315 H 3.9576462016 1.4100186734 -3.5153817416 H 4.3015793146 1.2363004879 -1.9949438692 O 0.0722343936 0.3959628536 -1.6338561381 H -0.8454427177 0.4832533921 -1.9349946009 H -21.1264200297 1.1227768950 14.6454288778 O 1.8940142999 -1.1473458769 -2.7964349506 H 2.5572105325 -1.7356063067 -3.2258198649 H 1.1127259411 -1.6757942677 -2.5320739500 O 1.3735341714 1.2406743535 -4.1963891700 H 0.9660651599 0.5886598233 -4.8171491319 H 0.9416780466 2.0997195222 -4.4095886713 O 2.3006472406 0.3526269335 -0.4108477289 H 2.9375197357 -0.2943745926 -0.0264906097 H 1.4264944641 0.2185108361 0.0371573802 N -21.7667314018 0.5714010608 13.9653295544 H -22.6729982316 1.0787855091 13.8356966528 H -21.2894235046 0.3741304355 13.0492528833 H -21.9298746958 -0.4038447537 14.3692854738 23 # ORCA AIMD Position Step 1275, t=1275.00 fs, E_Pot=-756.29792166 Hartree Al 1.6874324219 0.7389158965 -2.2465574831 O 1.5204725492 2.6775149890 -1.8338506928 H 2.2142763652 3.2929616169 -1.4746147733 H 0.6671410321 2.9989863801 -1.4621302458 O 3.5906703926 1.1307882536 -2.6531011938 H 3.9602691635 1.4025623415 -3.5212118836 H 4.3064896117 1.2331942405 -2.0002910136 O 0.0802669777 0.3967414130 -1.6356720241 H -0.8341470545 0.4844099700 -1.9322197616 H -21.1165736624 1.1133047000 14.6590979842 O 1.8958519607 -1.1501063909 -2.7976434633 H 2.5609010102 -1.7377649665 -3.2230342471 H 1.1160110750 -1.6782693436 -2.5304360644 O 1.3776856524 1.2413484209 -4.1992409860 H 0.9673813405 0.5926834793 -4.8218530461 H 0.9417457923 2.1017252948 -4.4030713670 O 2.3053254341 0.3529864204 -0.4142589258 H 2.9419997935 -0.2904640765 -0.0357064634 H 1.4240913400 0.2143915086 0.0291622377 N -21.7467053804 0.5713167111 13.9794790439 H -22.6626529646 1.0635721913 13.8497251575 H -21.2564201193 0.3832402062 13.0732583412 H -21.9046586663 -0.3914756247 14.3886143018 23 # ORCA AIMD Position Step 1276, t=1276.00 fs, E_Pot=-756.29897523 Hartree Al 1.6930336188 0.7406601126 -2.2493194641 O 1.5228880336 2.6784482457 -1.8347042597 H 2.2144762652 3.2945281217 -1.4776883342 H 0.6737248346 2.9990752875 -1.4675874762 O 3.5943448644 1.1295226647 -2.6537310794 H 3.9619020863 1.3950614214 -3.5283992915 H 4.3140036235 1.2298996333 -2.0027387145 O 0.0887291986 0.3975244545 -1.6375402770 H -0.8249235194 0.4856794058 -1.9300673393 H -21.1131449026 1.0992278147 14.6644576069 O 1.8978771925 -1.1527334095 -2.7989984218 H 2.5642361204 -1.7390789772 -3.2194579641 H 1.1171000925 -1.6821087813 -2.5281563516 O 1.3817485799 1.2419324122 -4.2019896903 H 0.9703231685 0.5972026861 -4.8252257339 H 0.9430710664 2.1037385266 -4.3959537507 O 2.3098694495 0.3533985672 -0.4176459663 H 2.9461979027 -0.2869087821 -0.0449959213 H 1.4232272330 0.2101878803 0.0211819861 N -21.7262446372 0.5708689099 13.9942104623 H -22.6491008579 1.0469150006 13.8631476074 H -21.2249600224 0.3971693546 13.0986467045 H -21.8809190805 -0.3728313449 14.4076350272 23 # ORCA AIMD Position Step 1277, t=1277.00 fs, E_Pot=-756.29884156 Hartree Al 1.6984591888 0.7423883691 -2.2520993215 O 1.5256661169 2.6796313048 -1.8355226516 H 2.2125406862 3.2934158896 -1.4831604010 H 0.6774647708 2.9979517804 -1.4720615390 O 3.5978937046 1.1282240083 -2.6545512869 H 3.9621779838 1.3871838340 -3.5355464646 H 4.3236770331 1.2264055428 -2.0028114086 O 0.0976339690 0.3983030503 -1.6394355353 H -0.8186741991 0.4871234162 -1.9287769452 H -21.1123163008 1.0850535077 14.6661895429 O 1.9000053853 -1.1552114543 -2.8004559979 H 2.5677046195 -1.7401541128 -3.2154654765 H 1.1169080516 -1.6867176811 -2.5255726300 O 1.3857376923 1.2424757510 -4.2045919855 H 0.9745601957 0.6017433793 -4.8277254295 H 0.9457275104 2.1055232845 -4.3883879100 O 2.3141289088 0.3539398012 -0.4210312732 H 2.9512741439 -0.2850589651 -0.0534235034 H 1.4250963979 0.2060025037 0.0127592817 N -21.7056358155 0.5701589637 14.0092613304 H -22.6323988057 1.0297891361 13.8756937801 H -21.1946224266 0.4147259915 13.1232652763 H -21.8591156526 -0.3536070081 14.4275397458 23 # ORCA AIMD Position Step 1278, t=1278.00 fs, E_Pot=-756.29768890 Hartree Al 1.7037268422 0.7440884815 -2.2549001525 O 1.5287649443 2.6809358643 -1.8364024225 H 2.2103230722 3.2912825536 -1.4900740445 H 0.6772335886 2.9960579527 -1.4750261990 O 3.6014292256 1.1269214478 -2.6555449900 H 3.9609314997 1.3787035131 -3.5414766506 H 4.3339665509 1.2225738459 -2.0021304098 O 0.1068871987 0.3990776520 -1.6413639777 H -0.8146310720 0.4886500076 -1.9280746331 H -21.1087437422 1.0766394353 14.6708919562 O 1.9021124087 -1.1575477694 -2.8019580015 H 2.5718739052 -1.7416718030 -3.2114674328 H 1.1169344500 -1.6911088230 -2.5232318200 O 1.3896951161 1.2430292979 -4.2069822620 H 0.9795419216 0.6055874720 -4.8301255869 H 0.9496238745 2.1070875793 -4.3806227003 O 2.3180583610 0.3546515899 -0.4244404373 H 2.9577779329 -0.2855924154 -0.0604875142 H 1.4299351819 0.2018185084 0.0039138181 N -21.6852147927 0.5692286626 14.0242299795 H -22.6134072752 1.0135146847 13.8870673855 H -21.1648199402 0.4344716637 13.1450055336 H -21.8396078606 -0.3401231252 14.4497499839 23 # ORCA AIMD Position Step 1279, t=1279.00 fs, E_Pot=-756.29728631 Hartree Al 1.7088597943 0.7457536872 -2.2577287993 O 1.5320071384 2.6822281299 -1.8374213376 H 2.2101409733 3.2903649173 -1.4971470767 H 0.6736223443 2.9933159591 -1.4766028228 O 3.6050635833 1.1256295160 -2.6566347444 H 3.9583386283 1.3696179393 -3.5457145759 H 4.3430512850 1.2182501336 -2.0025957723 O 0.1163168779 0.3998552385 -1.6433540067 H -0.8108066979 0.4900514430 -1.9273353652 H -21.0978951358 1.0790576840 14.6844697990 O 1.9040997404 -1.1597603944 -2.8034601136 H 2.5770833776 -1.7441067279 -3.2077198919 H 1.1185339070 -1.6943932898 -2.5216377446 O 1.3936745401 1.2436239676 -4.2090943524 H 0.9847284515 0.6081311482 -4.8331649875 H 0.9545268634 2.1086473608 -4.3729800942 O 2.3217444155 0.3555190754 -0.4278904245 H 2.9652863582 -0.2881594958 -0.0663101501 H 1.4369491760 0.1974769874 -0.0048361239 N -21.6652191510 0.5680278244 14.0387740837 H -22.5935441776 0.9995178554 13.8969813431 H -21.1351917731 0.4549574652 13.1625642545 H -21.8222820669 -0.3367352487 14.4749247051 23 # ORCA AIMD Position Step 1280, t=1280.00 fs, E_Pot=-756.29820944 Hartree Al 1.7138788343 0.7473781393 -2.2605908358 O 1.5351654952 2.6834225323 -1.8386115666 H 2.2136537504 3.2924868141 -1.5033230531 H 0.6686402550 2.9892748709 -1.4774025155 O 3.6088499470 1.1243430449 -2.6577243714 H 3.9549142009 1.3601628369 -3.5486093855 H 4.3496757283 1.2133681352 -2.0055703055 O 0.1257341143 0.4006435078 -1.6454340228 H -0.8050866001 0.4911008049 -1.9259241328 H -21.0791683018 1.0936149724 14.7084656481 O 1.9059430316 -1.1618645820 -2.8049518497 H 2.5831938807 -1.7475003356 -3.2041880724 H 1.1223439637 -1.6961619519 -2.5210464085 O 1.3977195201 1.2442562223 -4.2108824623 H 0.9897988403 0.6092061663 -4.8372107551 H 0.9601109565 2.1105214576 -4.3658308082 O 2.3253697641 0.3564802145 -0.4313832322 H 2.9725986475 -0.2915803393 -0.0714982464 H 1.4446002881 0.1927273274 -0.0126427412 N -21.6456266866 0.5664843420 14.0528756578 H -22.5743093562 0.9890077841 13.9052210983 H -21.1059231792 0.4748877276 13.1759475647 H -21.8062695458 -0.3436626739 14.5020513601 23 # ORCA AIMD Position Step 1281, t=1281.00 fs, E_Pot=-756.29886156 Hartree Al 1.7188004844 0.7489573924 -2.2634883152 O 1.5380884271 2.6845193779 -1.8399498453 H 2.2208057970 3.2980824507 -1.5083049494 H 0.6647530419 2.9834675166 -1.4781374999 O 3.6127545636 1.1230402677 -2.6587430333 H 3.9513818804 1.3507238764 -3.5511454574 H 4.3537095890 1.2079980475 -2.0113596291 O 0.1349996212 0.4014439889 -1.6476115653 H -0.7963363843 0.4916561199 -1.9235125646 H -21.0565499030 1.1168953614 14.7389937731 O 1.9077050602 -1.1638608384 -2.8064608507 H 2.5896122085 -1.7514706677 -3.2005675081 H 1.1280319775 -1.6966581024 -2.5213637607 O 1.4018484185 1.2448892907 -4.2123347681 H 0.9947601747 0.6092301794 -4.8420907537 H 0.9660568071 2.1129498443 -4.3595325054 O 2.3291302907 0.3574577872 -0.4349073314 H 2.9783732515 -0.2944618671 -0.0767859340 H 1.4512486923 0.1873377946 -0.0186777057 N -21.6261551424 0.5646045043 14.0668939865 H -22.5566166024 0.9825949057 13.9117517316 H -21.0777685631 0.4932105935 13.1864921495 H -21.7900763384 -0.3571323805 14.5285413103 23 # ORCA AIMD Position Step 1282, t=1282.00 fs, E_Pot=-756.29823759 Hartree Al 1.7236425372 0.7504891242 -2.2664219638 O 1.5407773885 2.6855980289 -1.8413789611 H 2.2297138718 3.3060039254 -1.5126311287 H 0.6638146914 2.9757460462 -1.4792248232 O 3.6166689504 1.1216904850 -2.6596821713 H 3.9484547607 1.3416874728 -3.5544486125 H 4.3562392234 1.2023331129 -2.0191415673 O 0.1440697391 0.4022505706 -1.6498675263 H -0.7849126366 0.4917116501 -1.9202147050 H -21.0358246626 1.1430200698 14.7696466059 O 1.9095131279 -1.1657297736 -2.8080410458 H 2.5955605920 -1.7554361732 -3.1964547771 H 1.1344280622 -1.6966832844 -2.5221831591 O 1.4060568432 1.2454730370 -4.2134713907 H 0.9998859085 0.6090651587 -4.8472002421 H 0.9721562456 2.1159339631 -4.3543867086 O 2.3331512367 0.3583912153 -0.4384425609 H 2.9817884391 -0.2958392768 -0.0826827958 H 1.4558977895 0.1812488251 -0.0225230016 N -21.6064558991 0.5624921366 14.0813299598 H -22.5402880507 0.9800708628 13.9168211748 H -21.0517352150 0.5091176213 13.1963304435 H -21.7720916659 -0.3716894459 14.5513412308 23 # ORCA AIMD Position Step 1283, t=1283.00 fs, E_Pot=-756.29715595 Hartree Al 1.7284258430 0.7519729330 -2.2693921985 O 1.5433730649 2.6867626768 -1.8428483151 H 2.2375904088 3.3142527552 -1.5172649051 H 0.6663990613 2.9664195375 -1.4805703498 O 3.6204503236 1.1202665003 -2.6606097022 H 3.9466165003 1.3332884583 -3.5592230030 H 4.3591949752 1.1966240353 -2.0273241333 O 0.1529962941 0.4030509878 -1.6521615989 H -0.7725263514 0.4913882462 -1.9165213223 H -21.0215991657 1.1664958185 14.7949079081 O 1.9115053243 -1.1674357935 -2.8097494259 H 2.6004416212 -1.7589221659 -3.1915505916 H 1.1400449229 -1.6972357614 -2.5229653025 O 1.4103303027 1.2459703404 -4.2143267054 H 1.0055191350 0.6096471753 -4.8518301049 H 0.9783592201 2.1191966957 -4.3506053442 O 2.3374344769 0.3592559796 -0.4419619364 H 2.9829396628 -0.2955752310 -0.0892692737 H 1.4586729040 0.1746764823 -0.0244124656 N -21.5863080184 0.5603178265 14.0965630170 H -22.5240214957 0.9804379796 13.9209646559 H -21.0286685979 0.5220115863 13.2076431485 H -21.7510802749 -0.3826179507 14.5680967733 23 # ORCA AIMD Position Step 1284, t=1284.00 fs, E_Pot=-756.29693010 Hartree Al 1.7331749923 0.7534081380 -2.2723993345 O 1.5460827119 2.6880799826 -1.8443483880 H 2.2419937159 3.3210255196 -1.5230358773 H 0.6716691373 2.9562081104 -1.4815565053 O 3.6239772477 1.1187559899 -2.6616467956 H 3.9460035134 1.3255400201 -3.5653641283 H 4.3645300694 1.1910898414 -2.0342822275 O 0.1618728697 0.4038300088 -1.6544435551 H -0.7615105775 0.4908680430 -1.9130804454 H -21.0161463279 1.1836136546 14.8116574020 O 1.9137699561 -1.1689406086 -2.8116202459 H 2.6040986081 -1.7617851852 -3.1858035193 H 1.1437529338 -1.6990379478 -2.5232903530 O 1.4146550468 1.2463744062 -4.2149279422 H 1.0118749683 0.6116219900 -4.8554920113 H 0.9847499184 2.1222703288 -4.3483130288 O 2.3418626781 0.3600653411 -0.4454343268 H 2.9828301105 -0.2943796448 -0.0961913414 H 1.4607099434 0.1681037612 -0.0251501268 N -21.5656778390 0.5582925631 14.1127477324 H -22.5060314927 0.9822431539 13.9248809245 H -21.0088852340 0.5314683609 13.2219480341 H -21.7264307660 -0.3872668793 14.5777729344 23 # ORCA AIMD Position Step 1285, t=1285.00 fs, E_Pot=-756.29788371 Hartree Al 1.7379130194 0.7547928623 -2.2754419322 O 1.5490903563 2.6895401201 -1.8459215833 H 2.2417702842 3.3255137571 -1.5302344003 H 0.6778241109 2.9460374420 -1.4812500517 O 3.6272064223 1.1171660937 -2.6629095642 H 3.9464555975 1.3182852203 -3.5720092328 H 4.3732177196 1.1858359971 -2.0392060497 O 0.1707501610 0.4045745290 -1.6566705350 H -0.7536371358 0.4902895208 -1.9103765228 H -21.0192941536 1.1928922519 14.8194950940 O 1.9163026269 -1.1702222642 -2.8136471386 H 2.6068896280 -1.7642807797 -3.1794536140 H 1.1453505864 -1.7021331689 -2.5230772773 O 1.4190266435 1.2467123841 -4.2152798001 H 1.0189072511 0.6150992538 -4.8581343416 H 0.9914654575 2.1246728850 -4.3475644572 O 2.3462579384 0.3608559220 -0.4488287543 H 2.9829845272 -0.2934668436 -0.1028423597 H 1.4635328109 0.1621546837 -0.0257669091 N -21.5447010881 0.5566435731 14.1297977264 H -22.4848481871 0.9839640735 13.9292596289 H -20.9920063033 0.5372411327 13.2397065743 H -21.6982334350 -0.3855437206 14.5808530700 23 # ORCA AIMD Position Step 1286, t=1286.00 fs, E_Pot=-756.29894572 Hartree Al 1.7426603446 0.7561224493 -2.2785160869 O 1.5524821188 2.6910562690 -1.8476478337 H 2.2374197152 3.3282445708 -1.5384954312 H 0.6829002413 2.9367219012 -1.4787345546 O 3.6301978967 1.1155204065 -2.6644534864 H 3.9476626964 1.3112946408 -3.5779629822 H 4.3846997042 1.1808173247 -2.0425422414 O 0.1795738541 0.4052791637 -1.6588230249 H -0.7491552145 0.4896614934 -1.9084725178 H -21.0286592276 1.1952399377 14.8206965271 O 1.9190091137 -1.1712850970 -2.8157870472 H 2.6095410599 -1.7669516763 -3.1729223269 H 1.1456517412 -1.7058309392 -2.5226225948 O 1.4234545933 1.2470333779 -4.2153633018 H 1.0263074585 0.6196192950 -4.8601754418 H 0.9985981033 2.1261370114 -4.3483547568 O 2.3504628246 0.3616635268 -0.4521175355 H 2.9848375654 -0.2939772149 -0.1086655916 H 1.4683642861 0.1573923615 -0.0271422677 N -21.5236313767 0.5555703711 14.1474091841 H -22.4599478919 0.9843208301 13.9345976900 H -20.9769569804 0.5393248758 13.2602693552 H -21.6672101734 -0.3798408997 14.5792352050 23 # ORCA AIMD Position Step 1287, t=1287.00 fs, E_Pot=-756.29871603 Hartree Al 1.7474347055 0.7573922676 -2.2816182216 O 1.5561948555 2.6924924344 -1.8496126630 H 2.2309135067 3.3309581811 -1.5469020490 H 0.6858348247 2.9286508044 -1.4735506052 O 3.6330916422 1.1138459543 -2.6662562925 H 3.9493484641 1.3043914749 -3.5822540398 H 4.3971248272 1.1758834365 -2.0457335278 O 0.1881855409 0.4059479528 -1.6609096113 H -0.7465869827 0.4888521912 -1.9069908286 H -21.0398706122 1.1941161885 14.8201626908 O 1.9217577409 -1.1721589522 -2.8179834607 H 2.6128156974 -1.7703567814 -3.1666345377 H 1.1460284626 -1.7090312431 -2.5224340852 O 1.4279620333 1.2473886804 -4.2151474268 H 1.0336368172 0.6243614874 -4.8623075738 H 1.0061474225 2.1267195234 -4.3506352607 O 2.3544218555 0.3624922782 -0.4552763305 H 2.9890657125 -0.2963259124 -0.1134874078 H 1.4755663181 0.1541523503 -0.0296892015 N -21.5027769524 0.5551770694 14.1651036316 H -22.4321582665 0.9825265649 13.9410534217 H -20.9620753084 0.5380036197 13.2820391948 H -21.6345410186 -0.3745584987 14.5759092937 23 # ORCA AIMD Position Step 1288, t=1288.00 fs, E_Pot=-756.29738429 Hartree Al 1.7522551519 0.7585997996 -2.2847475758 O 1.5600335557 2.6937121767 -1.8518722176 H 2.2248948855 3.3359513702 -1.5543386238 H 0.6870415017 2.9216780253 -1.4659364632 O 3.6360451157 1.1121603542 -2.6682446408 H 3.9513934443 1.2975283268 -3.5845618003 H 4.4082829556 1.1708681554 -2.0504036595 O 0.1963881770 0.4065895257 -1.6629530333 H -0.7436336718 0.4876732887 -1.9053725614 H -21.0474587991 1.1948742060 14.8245043674 O 1.9244487204 -1.1728885686 -2.8201960689 H 2.6171378455 -1.7747597685 -3.1608264247 H 1.1477216291 -1.7107245581 -2.5229750973 O 1.4325778798 1.2478102750 -4.2146093715 H 1.0405339835 0.6284962459 -4.8651613876 H 1.0140203795 2.1267959270 -4.3543202845 O 2.3582125910 0.3633022471 -0.4582866839 H 2.9953065608 -0.2999240962 -0.1176436662 H 1.4844870608 0.1524619185 -0.0332406904 N -21.4824224800 0.5554028357 14.1823314004 H -22.4035324272 0.9783262182 13.9484070984 H -20.9454796714 0.5338655297 13.3030744072 H -21.6014991923 -0.3745383413 14.5741168941 23 # ORCA AIMD Position Step 1289, t=1289.00 fs, E_Pot=-756.29679969 Hartree Al 1.7571393683 0.7597457713 -2.2879051968 O 1.5637668723 2.6946396732 -1.8544260641 H 2.2214118484 3.3449501448 -1.5600258232 H 0.6881530116 2.9152680135 -1.4567250012 O 3.6391698386 1.1104663326 -2.6703360295 H 3.9538636577 1.2908013411 -3.5853537795 H 4.4165815373 1.1656625827 -2.0575541364 O 0.2040244453 0.4072105720 -1.6649711689 H -0.7384106737 0.4859838796 -1.9031912522 H -21.0468120516 1.2024053497 14.8394970095 O 1.9270622080 -1.1735187264 -2.8224199359 H 2.6223919111 -1.7799586676 -3.1554563773 H 1.1512703800 -1.7104024538 -2.5244453690 O 1.4373200109 1.2482976159 -4.2137547137 H 1.0469142341 0.6315456543 -4.8689577723 H 1.0220943056 2.1268967119 -4.3592837480 O 2.3620146263 0.3640252381 -0.4611409579 H 3.0024286046 -0.3034614496 -0.1218102586 H 1.4936675724 0.1520671146 -0.0371449879 N -21.4627205356 0.5560290349 14.1986733759 H -22.3768858023 0.9719052647 13.9561302516 H -20.9255530921 0.5277670440 13.3218369888 H -21.5690435619 -0.3826797827 14.5762288331 23 # ORCA AIMD Position Step 1290, t=1290.00 fs, E_Pot=-756.29758473 Hartree Al 1.7620972884 0.7608303449 -2.2910873271 O 1.5672476322 2.6953081623 -1.8572093452 H 2.2208344143 3.3580260710 -1.5639663630 H 0.6911098442 2.9088009233 -1.4469754285 O 3.6424931721 1.1087549582 -2.6724773417 H 3.9569395266 1.2844096600 -3.5856770792 H 4.4216304105 1.1602523960 -2.0671097882 O 0.2110263317 0.4078115692 -1.6669622616 H -0.7303598344 0.4837619089 -1.9003658702 H -21.0364908985 1.2176609799 14.8665970570 O 1.9296650043 -1.1740790066 -2.8246846885 H 2.6279689251 -1.7853254737 -3.1502624406 H 1.1562919700 -1.7082168892 -2.5266940147 O 1.4421811833 1.2488206838 -4.2126287966 H 1.0530181399 0.6335175806 -4.8733676032 H 1.0302740584 2.1275166154 -4.3653425161 O 2.3660302468 0.3645961176 -0.4638437831 H 3.0091442599 -0.3055427850 -0.1266536982 H 1.5013843108 0.1525702717 -0.0405573382 N -21.4435964090 0.5568186260 14.2140583764 H -22.3549557723 0.9636576634 13.9636090340 H -20.9014330395 0.5207535972 13.3378479322 H -21.5376323271 -0.3980815558 14.5829818774 23 # ORCA AIMD Position Step 1291, t=1291.00 fs, E_Pot=-756.29817023 Hartree Al 1.7671303160 0.7618530245 -2.2942847585 O 1.5704764758 2.6958571502 -1.8601152762 H 2.2217324016 3.3733990934 -1.5669984747 H 0.6972346773 2.9018074106 -1.4375339072 O 3.6459560822 1.1070135200 -2.6746720858 H 3.9607818991 1.2785605060 -3.5867293845 H 4.4243760034 1.1547032982 -2.0778869927 O 0.2174308178 0.4083857487 -1.6689008812 H -0.7205486413 0.4811150556 -1.8972004511 H -21.0187373467 1.2365151177 14.9018515429 O 1.9323793707 -1.1745710938 -2.8270405183 H 2.6330962562 -1.7900966967 -3.1449151179 H 1.1616137707 -1.7048943339 -2.5292673341 O 1.4471246523 1.2493389171 -4.2113096133 H 1.0593365680 0.6348278225 -4.8776179536 H 1.0385879603 2.1288812299 -4.3722464070 O 2.3703951636 0.3649811659 -0.4664077587 H 3.0146225635 -0.3053272015 -0.1325151818 H 1.5064031824 0.1536225212 -0.0428342134 N -21.4247753905 0.5576537137 14.2287789335 H -22.3392943289 0.9538291206 13.9704662226 H -20.8732867862 0.5139457369 13.3519764347 H -21.5073305652 -0.4163431258 14.5936121763 23 # ORCA AIMD Position Step 1292, t=1292.00 fs, E_Pot=-756.29759051 Hartree Al 1.7722343898 0.7628127417 -2.2974847894 O 1.5735780447 2.6964705835 -1.8630414768 H 2.2218648724 3.3883057436 -1.5703578640 H 0.7066933007 2.8940987482 -1.4287775622 O 3.6494508613 1.1052306153 -2.6769914050 H 3.9654002097 1.2733828309 -3.5893461313 H 4.4267126276 1.1491281447 -2.0879803095 O 0.2233584342 0.4089230247 -1.6707488104 H -0.7111452328 0.4782367588 -1.8942506566 H -20.9975295109 1.2525406334 14.9386419662 O 1.9353312955 -1.1749697904 -2.8295363278 H 2.6372281274 -1.7937188221 -3.1392168288 H 1.1657749681 -1.7013839513 -2.5315964753 O 1.4521029164 1.2498267709 -4.2098873989 H 1.0663982303 0.6359916044 -4.8808333185 H 1.0472062476 2.1308676021 -4.3796727765 O 2.3751240731 0.3651909399 -0.4688475365 H 3.0188457500 -0.3028830538 -0.1392427188 H 1.5085830112 0.1550916687 -0.0438783341 N -21.4059400327 0.5585250883 14.2432582342 H -22.3294775693 0.9422707256 13.9768309756 H -20.8421892964 0.5084120033 13.3661157138 H -21.4780716007 -0.4318271796 14.6067193112 23 # ORCA AIMD Position Step 1293, t=1293.00 fs, E_Pot=-756.29671303 Hartree Al 1.7774083830 0.7637075536 -2.3006758725 O 1.5767283767 2.6972990313 -1.8659318290 H 2.2194182123 3.4002844010 -1.5751366824 H 0.7184392773 2.8857397250 -1.4205074913 O 3.6528823423 1.1034027491 -2.6795504444 H 3.9705827971 1.2688630283 -3.5936349562 H 4.4306005455 1.1436238619 -2.0955329343 O 0.2289486782 0.4094147656 -1.6724695590 H -0.7044001636 0.4753214237 -1.8920725668 H -20.9765406669 1.2603157058 14.9709882774 O 1.9385937100 -1.1752369313 -2.8321993326 H 2.6403027112 -1.7960871051 -3.1331861482 H 1.1677005281 -1.6983921788 -2.5332607106 O 1.4570752888 1.2502887157 -4.2084390201 H 1.0745765362 0.6373233242 -4.8823883129 H 1.0564082027 2.1330801037 -4.3872647753 O 2.3801087678 0.3652777300 -0.4711760398 H 3.0225947221 -0.2991630250 -0.1462337972 H 1.5089621116 0.1570887469 -0.0441794363 N -21.3868749663 0.5594621399 14.2578236413 H -22.3232170759 0.9284797497 13.9833224349 H -20.8096623706 0.5050585332 13.3824253825 H -21.4498013498 -0.4399255286 14.6210636041 23 # ORCA AIMD Position Step 1294, t=1294.00 fs, E_Pot=-756.29677710 Hartree Al 1.7826513634 0.7645341060 -2.3038467977 O 1.5800758727 2.6984067196 -1.8687891226 H 2.2138322040 3.4081051975 -1.5819024550 H 0.7306169061 2.8769400726 -1.4121074978 O 3.6562295778 1.1015373941 -2.6824541623 H 3.9759425406 1.2648650770 -3.5989733060 H 4.4370086617 1.1382316982 -2.0995737232 O 0.2342755006 0.4098581785 -1.6740437127 H -0.7014048336 0.4724834614 -1.8909473125 H -20.9581938688 1.2569884095 14.9951993477 O 1.9421478815 -1.1753409081 -2.8350201768 H 2.6427823348 -1.7975934052 -3.1270672750 H 1.1672482575 -1.6960133914 -2.5341982716 O 1.4620198319 1.2507586949 -4.2070109453 H 1.0839542522 0.6387355553 -4.8821440286 H 1.0664714149 2.1350575615 -4.3946739451 O 2.3851691446 0.3653191547 -0.4734042448 H 3.0270879857 -0.2956236883 -0.1526338469 H 1.5092668251 0.1598423997 -0.0445629780 N -21.3675178092 0.5604929163 14.2726198892 H -22.3172505427 0.9119375425 13.9908003525 H -20.7771783143 0.5045528192 13.4025476408 H -21.4225349904 -0.4383276431 14.6359918450 23 # ORCA AIMD Position Step 1295, t=1295.00 fs, E_Pot=-756.29790755 Hartree Al 1.7879573639 0.7652872668 -2.3069844674 O 1.5836743104 2.6997550147 -1.8716590131 H 2.2060585498 3.4121717289 -1.5905556782 H 0.7413180694 2.8678913259 -1.4029047135 O 3.6595715833 1.0996509869 -2.6857438934 H 3.9810574103 1.2612048773 -3.6043501376 H 4.4453058235 1.1329338257 -2.1004723798 O 0.2392994662 0.4102578605 -1.6754761991 H -0.7014222284 0.4697264340 -1.8907467918 H -20.9434602787 1.2426058456 15.0103172264 O 1.9458880496 -1.1752694706 -2.8379551206 H 2.6454465829 -1.7989560420 -3.1212314849 H 1.1652869014 -1.6936973915 -2.5347356936 O 1.4669366572 1.2512853305 -4.2056145376 H 1.0943033004 0.6397275528 -4.8804854362 H 1.0775471164 2.1365132177 -4.4016164154 O 2.3901372275 0.3653876882 -0.4755409727 H 3.0333399820 -0.2935634737 -0.1576657229 H 1.5111434294 0.1635080381 -0.0457866431 N -21.3479418011 0.5616274865 14.2876146570 H -22.3085267842 0.8925275305 14.0000210558 H -20.7457580940 0.5072644168 13.4270446575 H -21.3963504988 -0.4274731093 14.6515648931 23 # ORCA AIMD Position Step 1296, t=1296.00 fs, E_Pot=-756.29898944 Hartree Al 1.7933169044 0.7659617957 -2.3100752185 O 1.5874465920 2.7012183949 -1.8745982624 H 2.1982876023 3.4143962045 -1.6004154074 H 0.7494278286 2.8586230073 -1.3925885150 O 3.6630571644 1.0977615261 -2.6893825658 H 3.9856302238 1.2577326326 -3.6088435199 H 4.4535753387 1.1276865447 -2.0996862630 O 0.2438951537 0.4106227277 -1.6767889949 H -0.7023579097 0.4669836603 -1.8910513388 H -20.9318554272 1.2200807336 15.0182222645 O 1.9496705672 -1.1750309603 -2.8409463359 H 2.6490235837 -1.8008978655 -3.1160090171 H 1.1632753150 -1.6905576807 -2.5354270898 O 1.4718441982 1.2519113597 -4.2042332337 H 1.1051959991 0.6395737718 -4.8781412820 H 1.0896010053 2.1374653778 -4.4079271107 O 2.3949336483 0.3655185303 -0.4775927372 H 3.0415556698 -0.2934821197 -0.1609426521 H 1.5155438980 0.1680300328 -0.0482090635 N -21.3283140244 0.5628417677 14.3026235356 H -22.2950796159 0.8707535317 14.0113839111 H -20.7157479863 0.5132338434 13.4552268517 H -21.3713366087 -0.4104805040 14.6685190257 23 # ORCA AIMD Position Step 1297, t=1297.00 fs, E_Pot=-756.29885239 Hartree Al 1.7987161051 0.7665536332 -2.3131064366 O 1.5912070468 2.7026343566 -1.8776405895 H 2.1931555329 3.4174473539 -1.6105278061 H 0.7551296029 2.8489716328 -1.3814906912 O 3.6668369239 1.0958790587 -2.6932805381 H 3.9896121899 1.2543975461 -3.6120404586 H 4.4596293591 1.1224662334 -2.0989804357 O 0.2479322526 0.4109634196 -1.6780104373 H -0.7018598110 0.4641857525 -1.8913962712 H -20.9214771581 1.1949940661 15.0236151261 O 1.9533864902 -1.1746480136 -2.8439513669 H 2.6538026471 -1.8037916830 -3.1115350914 H 1.1625526842 -1.6858431238 -2.5367773187 O 1.4767732586 1.2526528073 -4.2028411130 H 1.1161982630 0.6376496228 -4.8758456579 H 1.1024131199 2.1382508457 -4.4135879733 O 2.3996101762 0.3656968736 -0.4795669389 H 3.0509079390 -0.2948331731 -0.1625941543 H 1.5223657905 0.1730942127 -0.0516219107 N -21.3088411865 0.5640422292 14.3173443005 H -22.2765648077 0.8477732662 14.0247854427 H -20.6867592973 0.5221744934 13.4852910691 H -21.3475137262 -0.3924990230 14.6880605411 23 # ORCA AIMD Position Step 1298, t=1298.00 fs, E_Pot=-756.29781590 Hartree Al 1.8041410780 0.7670608601 -2.3160679503 O 1.5947503534 2.7038780798 -1.8807742789 H 2.1925650046 3.4234424466 -1.6201445098 H 0.7597123340 2.8387112827 -1.3705013876 O 3.6710003930 1.0940007530 -2.6973387679 H 3.9932252264 1.2512645162 -3.6141877524 H 4.4620293877 1.1172966537 -2.0996382002 O 0.2513530309 0.4112887864 -1.6791611730 H -0.6985079955 0.4613207538 -1.8915254652 H -20.9095177323 1.1745303680 15.0330930189 O 1.9570107946 -1.1741465137 -2.8469618083 H 2.6594526609 -1.8074750666 -3.1076966544 H 1.1637819525 -1.6792941477 -2.5390287308 O 1.4817563020 1.2534884315 -4.2014243882 H 1.1270513185 0.6337486267 -4.8739989765 H 1.1156447284 2.1393790969 -4.4187077696 O 2.4043254910 0.3658756309 -0.4814801242 H 3.0599008108 -0.2963643993 -0.1631077758 H 1.5305437561 0.1781904415 -0.0553121146 N -21.2897014712 0.5650376606 14.3314397079 H -22.2543289688 0.8252391546 14.0396103534 H -20.6578643052 0.5335298694 13.5148029856 H -21.3247476416 -0.3791527132 14.7113644730 23 # ORCA AIMD Position Step 1299, t=1299.00 fs, E_Pot=-756.29744095 Hartree Al 1.8095758723 0.7674836544 -2.3189500373 O 1.5979587335 2.7049295435 -1.8839400490 H 2.1966674030 3.4326996053 -1.6291377903 H 0.7648680048 2.8277282759 -1.3606783399 O 3.6755417262 1.0921129827 -2.7014866114 H 3.9968933369 1.2484867198 -3.6160642156 H 4.4606859600 1.1122487560 -2.1019772934 O 0.2542099065 0.4116047257 -1.6802462693 H -0.6924323750 0.4584526932 -1.8915139703 H -20.8937628124 1.1647892921 15.0523391746 O 1.9606081591 -1.1735413445 -2.8500042197 H 2.6651589147 -1.8113499391 -3.1042004090 H 1.1667089875 -1.6712667643 -2.5420690443 O 1.4868145650 1.2543649874 -4.1999953567 H 1.1377483698 0.6282328309 -4.8725073407 H 1.1289443574 2.1412925225 -4.4234661484 O 2.4092721695 0.3660091290 -0.4833618434 H 3.0670682795 -0.2967949176 -0.1630134873 H 1.5384954587 0.1827560726 -0.0583256909 N -21.2709403092 0.5655794098 14.3447314400 H -22.2310569674 0.8050087844 14.0548342478 H -20.6280540767 0.5465772724 13.5414322886 H -21.3026874471 -0.3742241932 14.7387803794 23 # ORCA AIMD Position Step 1300, t=1300.00 fs, E_Pot=-756.29804217 Hartree Al 1.8149990999 0.7678229828 -2.3217412735 O 1.6008529895 2.7058798830 -1.8870553826 H 2.2037904068 3.4435146372 -1.6380020523 H 0.7718821772 2.8161571764 -1.3527952336 O 3.6803593811 1.0901985680 -2.7057054844 H 4.0010974837 1.2462425777 -3.6186078955 H 4.4569175198 1.1074284861 -2.1052717779 O 0.2566553977 0.4119141960 -1.6812536365 H -0.6852523582 0.4557110153 -1.8917497215 H -20.8744733873 1.1675365426 15.0823865654 O 1.9642973317 -1.1728244000 -2.8531240020 H 2.6699994192 -1.8147001100 -3.1007330104 H 1.1702845648 -1.6626261055 -2.5454780296 O 1.4919491368 1.2552174842 -4.1985926207 H 1.1484724177 0.6219580590 -4.8708663516 H 1.1420432315 2.1441062305 -4.4280295129 O 2.4145874483 0.3660799039 -0.4852471445 H 3.0715919315 -0.2954158892 -0.1626083319 H 1.5448199564 0.1863552941 -0.0598579348 N -21.2523778763 0.5654856249 14.3574213487 H -22.2099209046 0.7887729448 14.0692726133 H -20.5968381326 0.5605381759 13.5637279234 H -21.2807922373 -0.3778656920 14.7691815660 23 # ORCA AIMD Position Step 1301, t=1301.00 fs, E_Pot=-756.29829577 Hartree Al 1.8203860132 0.7680802527 -2.3244283637 O 1.6035673549 2.7068706492 -1.8900567959 H 2.2113133472 3.4531205380 -1.6474984087 H 0.7811397475 2.8043737293 -1.3470112149 O 3.6852931362 1.0882442769 -2.7100375086 H 4.0062169143 1.2446556692 -3.6224519375 H 4.4530028515 1.1029475368 -2.1080594448 O 0.2588903367 0.4122190880 -1.6821613496 H -0.6793326242 0.4532443499 -1.8927746136 H -20.8546746321 1.1794929965 15.1186217728 O 1.9681937700 -1.1719633820 -2.8563642810 H 2.6733534717 -1.8170486124 -3.0970917823 H 1.1731492984 -1.6543989085 -2.5487194912 O 1.4971451092 1.2559961809 -4.1972646355 H 1.1594372061 0.6159399722 -4.8684839284 H 1.1548151760 2.1475183326 -4.4325068268 O 2.4202858886 0.3661090710 -0.4871628540 H 3.0736431643 -0.2924103462 -0.1618073801 H 1.5489986443 0.1888432908 -0.0596345651 N -21.2336547374 0.5647280521 14.3700788999 H -22.1931684305 0.7776034992 14.0820120291 H -20.5646953918 0.5746862150 13.5816883132 H -21.2584476264 -0.3867491370 14.8000723079 23 # ORCA AIMD Position Step 1302, t=1302.00 fs, E_Pot=-756.29765527 Hartree Al 1.8257126908 0.7682565005 -2.3269988138 O 1.6062824836 2.7080099928 -1.8929358801 H 2.2169161717 3.4591127526 -1.6581726591 H 0.7920101369 2.7929301803 -1.3428230783 O 3.6901943514 1.0862441068 -2.7145637386 H 4.0124301998 1.2437396154 -3.6276121498 H 4.4512368357 1.0989018017 -2.1088699756 O 0.2610831534 0.4125228133 -1.6829545608 H -0.6764733102 0.4511733518 -1.8950124557 H -20.8382659660 1.1950477556 15.1539046346 O 1.9723538700 -1.1709127518 -2.8597464554 H 2.6751879193 -1.8184066592 -3.0932890363 H 1.1743087850 -1.6473386788 -2.5513966531 O 1.5023902248 1.2566848104 -4.1960484416 H 1.1707214872 0.6109886860 -4.8650271381 H 1.1672457430 2.1509021222 -4.4369303621 O 2.4262537187 0.3661505686 -0.4891184856 H 3.0743140470 -0.2887840223 -0.1601742131 H 1.5516460176 0.1904018631 -0.0580587655 N -21.2144290371 0.5633993679 14.3833476143 H -22.1808125790 0.7716776148 14.0928252246 H -20.5330420160 0.5883831906 13.5966714494 H -21.2351326831 -0.3960896321 14.8284750983 23 # ORCA AIMD Position Step 1303, t=1303.00 fs, E_Pot=-756.29691861 Hartree Al 1.8309613566 0.7683523735 -2.3294434711 O 1.6091539685 2.7093188029 -1.8957452754 H 2.2194187532 3.4604487398 -1.6701054731 H 0.8031650905 2.7824148099 -1.3392401611 O 3.6949964715 1.0842000103 -2.7193542531 H 4.0197099933 1.2433934729 -3.6334624202 H 4.4528453585 1.0953545055 -2.1070746456 O 0.2633021328 0.4128317511 -1.6836379098 H -0.6768943335 0.4495530079 -1.8985490790 H -20.8281570798 1.2091567765 15.1821030810 O 1.9767434467 -1.1696323659 -2.8632605165 H 2.6760595663 -1.8192839488 -3.0895243644 H 1.1736550139 -1.6416028083 -2.5534567794 O 1.5076855425 1.2573020719 -4.1949540903 H 1.1821934399 0.6074495397 -4.8606244108 H 1.1793735258 2.1535516854 -4.4412959697 O 2.4323021841 0.3662689541 -0.4911050543 H 3.0751454706 -0.2859164439 -0.1571217366 H 1.5541687849 0.1914449855 -0.0560175428 N -21.1945432143 0.5616555369 14.3976692010 H -22.1704651503 0.7703087318 14.1022355729 H -20.5037134171 0.6010895578 13.6107435964 H -21.2105189284 -0.4017862527 14.8519201833 23 # ORCA AIMD Position Step 1304, t=1304.00 fs, E_Pot=-756.29695556 Hartree Al 1.8361177255 0.7683669825 -2.3317554250 O 1.6122518389 2.7107121820 -1.8985759816 H 2.2191332445 3.4578596269 -1.6828456285 H 0.8131601100 2.7733398507 -1.3351865341 O 3.6997444025 1.0821201953 -2.7244171041 H 4.0278999225 1.2434486186 -3.6390173999 H 4.4573943305 1.0923412015 -2.1033750881 O 0.2655030027 0.4131548856 -1.6842382171 H -0.6790767120 0.4483783449 -1.9030872230 H -20.8255623318 1.2186739311 15.1997287529 O 1.9812462948 -1.1681025952 -2.8668673186 H 2.6768651656 -1.8204714217 -3.0860955617 H 1.1720460413 -1.6367338453 -2.5552184490 O 1.5130477487 1.2578875450 -4.1939615658 H 1.1935135808 0.6051481170 -4.8558754800 H 1.1911927070 2.1549600579 -4.4456128715 O 2.4382526269 0.3665069585 -0.4930959542 H 3.0774155322 -0.2848786322 -0.1522394464 H 1.5580755640 0.1924446871 -0.0544992943 N -21.1740542242 0.5596888949 14.4131947950 H -22.1584463502 0.7722547497 14.1111984155 H -20.4782994066 0.6123622370 13.6258443816 H -21.1845045089 -0.4016826267 14.8690464960 23 # ORCA AIMD Position Step 1305, t=1305.00 fs, E_Pot=-756.29783768 Hartree Al 1.8411694357 0.7683000689 -2.3339293171 O 1.6155232330 2.7120130447 -1.9015168100 H 2.2177170753 3.4536678008 -1.6955200134 H 0.8211402767 2.7660784487 -1.3300122156 O 3.7045630517 1.0800151791 -2.7296838460 H 4.0368260085 1.2437419234 -3.6433733654 H 4.4631244040 1.0898816031 -2.0995412197 O 0.2675805518 0.4135004890 -1.6847926108 H -0.6806573324 0.4476211378 -1.9081271862 H -20.8300242211 1.2226590543 15.2062712095 O 1.9857138797 -1.1663314596 -2.8705147684 H 2.6784213870 -1.8226603651 -3.0832641474 H 1.1708842344 -1.6319496467 -2.5572091723 O 1.5185029439 1.2584787651 -4.1930305770 H 1.2042293474 0.6035467933 -4.8516596255 H 1.2025861612 2.1550169089 -4.4499393668 O 2.4440129230 0.3668561615 -0.4950486618 H 3.0815138977 -0.2858242130 -0.1456104233 H 1.5643174039 0.1937708265 -0.0542046252 N -21.1531756092 0.5577106135 14.4298066801 H -22.1413182468 0.7760669661 14.1206522233 H -20.4576430249 0.6218825486 13.6431870970 H -21.1571983850 -0.3960051829 14.8798301482 23 # ORCA AIMD Position Step 1306, t=1306.00 fs, E_Pot=-756.29880990 Hartree Al 1.8460995178 0.7681516790 -2.3359591898 O 1.6188097924 2.7130061824 -1.9046180319 H 2.2174980654 3.4509670840 -1.7071129793 H 0.8272484066 2.7608363364 -1.3237982680 O 3.7095877884 1.0778930499 -2.7350391862 H 4.0463902211 1.2441797069 -3.6460813823 H 4.4679547263 1.0879860023 -2.0975649398 O 0.2694497843 0.4138761282 -1.6853369801 H -0.6795805469 0.4472608480 -1.9132113612 H -20.8395979251 1.2225112995 15.2042660571 O 1.9900345276 -1.1643541636 -2.8741625101 H 2.6810615252 -1.8260658838 -3.0811302428 H 1.1714260875 -1.6265475563 -2.5598971298 O 1.5240769884 1.2590888788 -4.1921209821 H 1.2139377802 0.6020528991 -4.8488023894 H 1.2133239570 2.1540589046 -4.4543959868 O 2.4496129104 0.3672540889 -0.4969132739 H 3.0868109500 -0.2878611575 -0.1378917659 H 1.5728670950 0.1955974647 -0.0553136667 N -21.1321983703 0.5559158011 14.4471663844 H -22.1172031424 0.7803799235 14.1311155274 H -20.4414976690 0.6295245712 13.6628903339 H -21.1288660655 -0.3873696954 14.8856137986 23 # ORCA AIMD Position Step 1307, t=1307.00 fs, E_Pot=-756.29897175 Hartree Al 1.8508895772 0.7679238796 -2.3378400428 O 1.6219315637 2.7135269111 -1.9078722541 H 2.2202905399 3.4521805273 -1.7168792367 H 0.8325136414 2.7576879103 -1.3172882484 O 3.7149020482 1.0757555561 -2.7403699271 H 4.0566124463 1.2447698688 -3.6473141598 H 4.4704951759 1.0866553415 -2.0987714930 O 0.2711079853 0.4142869292 -1.6858921844 H -0.6750741895 0.4473081293 -1.9181544149 H -20.8512127630 1.2218789077 15.1990253560 O 1.9941809143 -1.1622226165 -2.8777994619 H 2.6844790204 -1.8302708364 -3.0795907284 H 1.1742280129 -1.6202191445 -2.5634854876 O 1.5297853104 1.2596950368 -4.1912154579 H 1.2224517956 0.6003619292 -4.8477245712 H 1.2231343127 2.1527087004 -4.4591275592 O 2.4551805011 0.3676125070 -0.4986502808 H 3.0921003299 -0.2895000442 -0.1300845456 H 1.5827163791 0.1978966740 -0.0574564433 N -21.1114135677 0.5544241358 14.4647831232 H -22.0863528996 0.7840751084 14.1424730471 H -20.4285390884 0.6354148075 13.6840105549 H -21.0998427716 -0.3800922855 14.8887782173 23 # ORCA AIMD Position Step 1308, t=1308.00 fs, E_Pot=-756.29832805 Hartree Al 1.8555232186 0.7676201718 -2.3395675576 O 1.6247938666 2.7135437879 -1.9112210931 H 2.2263046073 3.4577021550 -1.7246600007 H 0.8382714665 2.7566401734 -1.3114996250 O 3.7205075634 1.0735979697 -2.7456069941 H 4.0675874419 1.2456005383 -3.6477544985 H 4.4706075766 1.0858806558 -2.1033148377 O 0.2726547898 0.4147353392 -1.6864595873 H -0.6679465054 0.4478123052 -1.9231235257 H -20.8613401131 1.2258120327 15.1974937372 O 1.9982142180 -1.1599868254 -2.8814458064 H 2.6879167918 -1.8343850690 -3.0784173072 H 1.1789344956 -1.6131661026 -2.5678343505 O 1.5356277190 1.2602450292 -4.1903343571 H 1.2298621974 0.5986283379 -4.8482869880 H 1.2317887848 2.1516061798 -4.4642258387 O 2.4608782986 0.3678580809 -0.5002451775 H 3.0962990927 -0.2893685458 -0.1231502675 H 1.5922395955 0.2005099548 -0.0599056806 N -21.0910317071 0.5532256280 14.4821429211 H -22.0512160044 0.7863787538 14.1539095932 H -20.4166198271 0.6399369980 13.7048317935 H -21.0704591903 -0.3786938492 14.8920296240 23 # ORCA AIMD Position Step 1309, t=1309.00 fs, E_Pot=-756.29786284 Hartree Al 1.8599879522 0.7672456469 -2.3411388295 O 1.6274370689 2.7131724441 -1.9145825640 H 2.2339743231 3.4656572578 -1.7309053424 H 0.8455360941 2.7576619910 -1.3072577370 O 3.7263267580 1.0714121058 -2.7507487706 H 4.0793939683 1.2467913623 -3.6483040082 H 4.4694645169 1.0856465241 -2.1100996129 O 0.2742658368 0.4152204561 -1.6870220927 H -0.6602306016 0.4488538363 -1.9285828657 H -20.8671361916 1.2383710752 15.2054680987 O 2.0022488085 -1.1576757430 -2.8851413153 H 2.6905828370 -1.8374428452 -3.0773811406 H 1.1844213381 -1.6060048012 -2.5725190705 O 1.5415848727 1.2606812090 -4.1895347397 H 1.2364896351 0.5973919817 -4.8498770583 H 1.2392027050 2.1510968351 -4.4696450272 O 2.4668282233 0.3679612321 -0.5017106139 H 3.0989953684 -0.2867902394 -0.1176651860 H 1.5998299379 0.2032735709 -0.0619164498 N -21.0710995336 0.5521997236 14.4989275008 H -22.0159204806 0.7868673392 14.1640359287 H -20.4033377136 0.6436657310 13.7234864874 H -21.0410233272 -0.3857127025 14.8973767550 23 # ORCA AIMD Position Step 1310, t=1310.00 fs, E_Pot=-756.29799035 Hartree Al 1.8642726882 0.7668043151 -2.3425503370 O 1.6300039529 2.7126086095 -1.9178880679 H 2.2408801757 3.4729983892 -1.7363720876 H 0.8545536085 2.7606810825 -1.3048641831 O 3.7322342741 1.0691924726 -2.7558574469 H 4.0919691267 1.2484195616 -3.6496894821 H 4.4690944761 1.0859360449 -2.1171772219 O 0.2761273815 0.4157396970 -1.6875575530 H -0.6541632582 0.4505180107 -1.9350570712 H -20.8674169375 1.2595772529 15.2243588996 O 2.0063945173 -1.1552897576 -2.8889247236 H 2.6920602131 -1.8388099463 -3.0763711220 H 1.1892617692 -1.5994929904 -2.5770033361 O 1.5476208901 1.2609687246 -4.1888952414 H 1.2427337317 0.5972794806 -4.8517136624 H 1.2454702095 2.1510883933 -4.4751568793 O 2.4730495660 0.3679449180 -0.5030742737 H 3.1006690846 -0.2820401402 -0.1136464825 H 1.6045915744 0.2061422123 -0.0631076124 N -21.0514748838 0.5512426625 14.5151976522 H -21.9850711138 0.7853516429 14.1713110506 H -20.3867786146 0.6472141630 13.7387526425 H -21.0118839794 -0.4001537324 14.9054221237 23 # ORCA AIMD Position Step 1311, t=1311.00 fs, E_Pot=-756.29804635 Hartree Al 1.8683716272 0.7663001760 -2.3437997940 O 1.6326643660 2.7120322526 -1.9211068971 H 2.2449784326 3.4770072638 -1.7417749042 H 0.8647511693 2.7655807281 -1.3040398534 O 3.7381169303 1.0669404104 -2.7610244657 H 4.1050342395 1.2504680574 -3.6521735293 H 4.4714775149 1.0867321524 -2.1225634097 O 0.2783545694 0.4162889016 -1.6880528485 H -0.6510237373 0.4528620563 -1.9428459645 H -20.8626115444 1.2847257632 15.2505889128 O 2.0106993372 -1.1528074268 -2.8928135156 H 2.6925328964 -1.8384332130 -3.0754440424 H 1.1923871839 -1.5941694037 -2.5808910206 O 1.5536923857 1.2611124351 -4.1884923926 H 1.2489172419 0.5986648882 -4.8531891377 H 1.2508390716 2.1511201238 -4.4803752268 O 2.4794391568 0.3678741588 -0.5043643370 H 3.1025458585 -0.2762281950 -0.1105779936 H 1.6067608621 0.2092404436 -0.0636628050 N -21.0319235970 0.5503773812 14.5313171284 H -21.9618187612 0.7815894643 14.1747807616 H -20.3662130953 0.6510514600 13.7507845974 H -20.9834670618 -0.4178575648 14.9154703515 23 # ORCA AIMD Position Step 1312, t=1312.00 fs, E_Pot=-756.29758214 Hartree Al 1.8722833449 0.7657358655 -2.3448861667 O 1.6355466061 2.7115395810 -1.9242520615 H 2.2454910044 3.4764017125 -1.7475538279 H 0.8749705303 2.7721776142 -1.3040897771 O 3.7439413548 1.0646649519 -2.7663151136 H 4.1181161127 1.2528152061 -3.6554957505 H 4.4774913596 1.0880049744 -2.1252218529 O 0.2809439696 0.4168655498 -1.6885202827 H -0.6503088472 0.4558840051 -1.9517876775 H -20.8538604262 1.3070875132 15.2783705313 O 2.0151218349 -1.1502010604 -2.8967957325 H 2.6927607753 -1.8368498346 -3.0748065503 H 1.1935911520 -1.5900803303 -2.5841096830 O 1.5597638058 1.2611543751 -4.1883798946 H 1.2551838686 0.6014510449 -4.8541041731 H 1.2556194082 2.1506300910 -4.4848541820 O 2.4858159713 0.3678299928 -0.5055989048 H 3.1061043095 -0.2708193115 -0.1076624567 H 1.6075470441 0.2128003868 -0.0642371550 N -21.0122794373 0.5497346422 14.5476514499 H -21.9462937146 0.7750328730 14.1747198443 H -20.3422603231 0.6553951916 13.7612079245 H -20.9562009584 -0.4335817338 14.9263230524 23 # ORCA AIMD Position Step 1313, t=1313.00 fs, E_Pot=-756.29691145 Hartree Al 1.8760140983 0.7651116588 -2.3458105254 O 1.6386908336 2.7111178277 -1.9273648127 H 2.2432134631 3.4717474922 -1.7537932117 H 0.8839144162 2.7802061889 -1.3042505588 O 3.7497828992 1.0623815998 -2.7717256527 H 4.1306495903 1.2552706367 -3.6590624830 H 4.4863831026 1.0896903369 -2.1255867120 O 0.2837932670 0.4174693433 -1.6889953250 H -0.6500682493 0.4595213003 -1.9613030403 H -20.8422830767 1.3209173614 15.3026450764 O 2.0195451729 -1.1474533319 -2.9008343929 H 2.6937762013 -1.8349134513 -3.0747290398 H 1.1936273873 -1.5867606808 -2.5869469508 O 1.5658174313 1.2611553502 -4.1885783896 H 1.2614810732 0.6050510477 -4.8547103843 H 1.2600721311 2.1492693911 -4.4882065145 O 2.4920014575 0.3678740522 -0.5067795546 H 3.1123855953 -0.2669364657 -0.1042421758 H 1.6085795497 0.2170290405 -0.0656252744 N -20.9925285794 0.5494756829 14.5643462995 H -21.9355816425 0.7648767915 14.1726942522 H -20.3164800126 0.6602215027 13.7725410400 H -20.9303948518 -0.4429942542 14.9370238730 23 # ORCA AIMD Position Step 1314, t=1314.00 fs, E_Pot=-756.29669491 Hartree Al 1.8795790929 0.7644284046 -2.3465776720 O 1.6420265487 2.7106560388 -1.9304846960 H 2.2403053080 3.4652552685 -1.7602639750 H 0.8907006473 2.7893129180 -1.3041197718 O 3.7557919988 1.0601083529 -2.7771805785 H 4.1421194343 1.2576470040 -3.6622778208 H 4.4961477665 1.0916846913 -2.1252577205 O 0.2867693657 0.4180995402 -1.6895180111 H -0.6480534687 0.4636826209 -1.9706866163 H -20.8287089230 1.3229771592 15.3205146230 O 2.0238284552 -1.1445697423 -2.9048833744 H 2.6964344553 -1.8333612060 -3.0754238046 H 1.1938200014 -1.5834827869 -2.5899045583 O 1.5718525621 1.2611693456 -4.1890783154 H 1.2676304035 0.6085839386 -4.8555502228 H 1.2643281071 2.1470999257 -4.4901932909 O 2.4978964268 0.3680188772 -0.5078893744 H 3.1214234552 -0.2647766204 -0.1001804438 H 1.6112349708 0.2219830175 -0.0683728879 N -20.9727839319 0.5497308899 14.5812985243 H -21.9252389492 0.7504299433 14.1709819159 H -20.2906521683 0.6653699983 13.7872835919 H -20.9061461155 -0.4438193526 14.9472601142 23 # ORCA AIMD Position Step 1315, t=1315.00 fs, E_Pot=-756.29731026 Hartree Al 1.8829930612 0.7636871971 -2.3471931113 O 1.6453970158 2.7099992146 -1.9336238588 H 2.2395632562 3.4599429141 -1.7665755415 H 0.8951740204 2.7990444612 -1.3038867180 O 3.7621195313 1.0578614435 -2.7825668806 H 4.1521745623 1.2598221288 -3.6648361353 H 4.5045345612 1.0938618014 -2.1261149582 O 0.2897822849 0.4187553064 -1.6901198909 H -0.6427459921 0.4682787849 -1.9793841248 H -20.8136397569 1.3129925596 15.3316479365 O 2.0278710465 -1.1415840127 -2.9089075802 H 2.7010184060 -1.8324160247 -3.0769485037 H 1.1954068245 -1.5796159090 -2.5934430160 O 1.5778772473 1.2612210448 -4.1898556684 H 1.2734472825 0.6111951813 -4.8571721213 H 1.2683533374 2.1446328219 -4.4907655901 O 2.5035165172 0.3682264459 -0.5089011803 H 3.1321755348 -0.2635363161 -0.0959491426 H 1.6161109150 0.2275033317 -0.0725253856 N -20.9532145169 0.5505589297 14.5982273398 H -21.9112295232 0.7315388195 14.1717639846 H -20.2660773010 0.6706690334 13.8070691383 H -20.8833011133 -0.4362733148 14.9574813911 23 # ORCA AIMD Position Step 1316, t=1316.00 fs, E_Pot=-756.29831578 Hartree Al 1.8862683308 0.7628915136 -2.3476632632 O 1.6486358465 2.7090364598 -1.9367519810 H 2.2431873019 3.4581691513 -1.7724537339 H 0.8979071006 2.8089006433 -1.3042828228 O 3.7688484452 1.0556501028 -2.7877792519 H 4.1606947496 1.2617825468 -3.6668847296 H 4.5100467417 1.0961127593 -2.1294173526 O 0.2928283702 0.4194328259 -1.6908092268 H -0.6340583515 0.4732633533 -1.9872295868 H -20.7972791832 1.2937260280 15.3383443697 O 2.0316535218 -1.1385507595 -2.9128957858 H 2.7071014744 -1.8316404411 -3.0791762040 H 1.1990090203 -1.5749123365 -2.5977858934 O 1.5838964412 1.2612956829 -4.1908921720 H 1.2788704683 0.6123965941 -4.8598261658 H 1.2719873912 2.1426408931 -4.4900301617 O 2.5089718607 0.3684355122 -0.5097980846 H 3.1430043924 -0.2618760084 -0.0923582366 H 1.6228488651 0.2332344040 -0.0775623556 N -20.9339896373 0.5519161006 14.6147483393 H -21.8912019904 0.7087727589 14.1765154024 H -20.2431455629 0.6760315305 13.8321888104 H -20.8614471188 -0.4229913194 14.9688194304 23 # ORCA AIMD Position Step 1317, t=1317.00 fs, E_Pot=-756.29872338 Hartree Al 1.8894192440 0.7620474598 -2.3479965249 O 1.6516631971 2.7077836467 -1.9398032723 H 2.2516247029 3.4602394992 -1.7779935301 H 0.8998363765 2.8184230411 -1.3062345052 O 3.7759621035 1.0534738013 -2.7927584135 H 4.1677652814 1.2636119345 -3.6689618915 H 4.5125092578 1.0983821656 -2.1352875404 O 0.2959934181 0.4201237354 -1.6915660768 H -0.6234137732 0.4786561356 -1.9945127728 H -20.7795761550 1.2706753630 15.3453102683 O 2.0352399498 -1.1355234998 -2.9168630131 H 2.7137737660 -1.8301514252 -3.0818618316 H 1.2043953372 -1.5696259684 -2.6028389763 O 1.5899041316 1.2613479938 -4.1921906965 H 1.2840306041 0.6122527463 -4.8633053091 H 1.2750425532 2.1418264545 -4.4881590365 O 2.5144103423 0.3686006173 -0.5105940891 H 3.1524158894 -0.2586202056 -0.0901159848 H 1.6303400062 0.2387091901 -0.0825409751 N -20.9152340244 0.5536296284 14.6304455870 H -21.8650317968 0.6833763736 14.1856872242 H -20.2212009671 0.6814944388 13.8615210085 H -20.8399413995 -0.4083486484 14.9828121556 23 # ORCA AIMD Position Step 1318, t=1318.00 fs, E_Pot=-756.29831857 Hartree Al 1.8924624195 0.7611634968 -2.3482034072 O 1.6545292719 2.7063911322 -1.9427024311 H 2.2633680210 3.4641882566 -1.7836749025 H 0.9018153440 2.8272783494 -1.3104701309 O 3.7833513796 1.0513221473 -2.7975115492 H 4.1735999137 1.2654472814 -3.6717943801 H 4.5131334004 1.1006931550 -2.1426537332 O 0.2994146892 0.4208163305 -1.6923522926 H -0.6130915446 0.4845326321 -2.0018188337 H -20.7603894697 1.2507875019 15.3585518914 O 2.0387463919 -1.1325301525 -2.9208434092 H 2.7200854471 -1.8270571152 -3.0847572501 H 1.2105951372 -1.5644268303 -2.6082360899 O 1.5958837266 1.2613270278 -4.1937768993 H 1.2892099821 0.6113106422 -4.8670343462 H 1.2774141044 2.1424948546 -4.4852900232 O 2.5199553916 0.3687194816 -0.5113392429 H 3.1596557532 -0.2533008749 -0.0894733372 H 1.6371956875 0.2434688811 -0.0863975425 N -20.8969803910 0.5554073375 14.6449861978 H -21.8348418338 0.6570597573 14.1986131788 H -20.1986862836 0.6872112841 13.8928186181 H -20.8180016738 -0.3970947305 15.0009152167 23 # ORCA AIMD Position Step 1319, t=1319.00 fs, E_Pot=-756.29808798 Hartree Al 1.8954144014 0.7602475878 -2.3482944342 O 1.6573821520 2.7050696175 -1.9454000497 H 2.2758656455 3.4669293323 -1.7901090478 H 0.9042198346 2.8353072212 -1.3172072036 O 3.7908514083 1.0491795668 -2.8021075457 H 4.1784143506 1.2674055050 -3.6759640363 H 4.5140618684 1.1031488196 -2.1496642175 O 0.3032109017 0.4215000853 -1.6931345532 H -0.6050476896 0.4909682943 -2.0096677789 H -20.7399292160 1.2395405857 15.3826101116 O 2.0422882303 -1.1295609164 -2.9248748798 H 2.7254835188 -1.8218889089 -3.0877165159 H 1.2163133735 -1.5601482161 -2.6134907088 O 1.6018127959 1.2612043153 -4.1956861370 H 1.2947123797 0.6103143042 -4.8703577139 H 1.2791409608 2.1444014733 -4.4814765053 O 2.5256488581 0.3688401237 -0.5121069382 H 3.1649820682 -0.2463764424 -0.0900681812 H 1.6423969161 0.2471839779 -0.0883352170 N -20.8791163833 0.5569341140 14.6583153435 H -21.8046013510 0.6316909729 14.2136208524 H -20.1736298223 0.6933928465 13.9233523569 H -20.7948883166 -0.3924091617 15.0238257673 23 # ORCA AIMD Position Step 1320, t=1320.00 fs, E_Pot=-756.29850756 Hartree Al 1.8982977323 0.7593093209 -2.3482834087 O 1.6603935362 2.7039907113 -1.9478923169 H 2.2867651060 3.4657966431 -1.7977348387 H 0.9068424051 2.8425395175 -1.3261025659 O 3.7983012459 1.0470334859 -2.8066375918 H 4.1823263385 1.2695207469 -3.6816376878 H 4.5174472758 1.1058902522 -2.1545296527 O 0.3074095841 0.4221666763 -1.6938986122 H -0.5999951126 0.4979694826 -2.0181948188 H -20.7192656685 1.2378618415 15.4173354461 O 2.0459226060 -1.1265761688 -2.9289776175 H 2.7300403369 -1.8148250577 -3.0907471488 H 1.2205644379 -1.5574531840 -2.6182367117 O 1.6076672343 1.2609891943 -4.1979411102 H 1.3007258222 0.6098848186 -4.8728411396 H 1.2803990790 2.1468205790 -4.4767027215 O 2.5314199779 0.3690463274 -0.5129703686 H 3.1695211017 -0.2390701149 -0.0910294752 H 1.6458504529 0.2497260399 -0.0880963922 N -20.8613694675 0.5580179996 14.6708062441 H -21.7789265221 0.6089389328 14.2285516869 H -20.1445459908 0.7001813144 13.9509008716 H -20.7701331515 -0.3943637145 15.0509305997 23 # ORCA AIMD Position Step 1321, t=1321.00 fs, E_Pot=-756.29885886 Hartree Al 1.9011367133 0.7583564918 -2.3481846133 O 1.6636946477 2.7032238186 -1.9502242258 H 2.2948243137 3.4596166292 -1.8066331818 H 0.9089796151 2.8491545334 -1.3363660984 O 3.8056073822 1.0448816460 -2.8111593067 H 4.1853379103 1.2717217764 -3.6884712692 H 4.5244126227 1.1090197952 -2.1564831869 O 0.3119228355 0.4228150834 -1.6946632224 H -0.5969574155 0.5054124794 -2.0269582953 H -20.7002461941 1.2421092203 15.4575876167 O 2.0496193038 -1.1235274862 -2.9331430790 H 2.7344114042 -1.8066398602 -3.0939939832 H 1.2231611102 -1.5565572308 -2.6224036285 O 1.6134313256 1.2607252227 -4.2005330888 H 1.3072250989 0.6102713454 -4.8744940612 H 1.2814046323 2.1488676631 -4.4709773245 O 2.5371118035 0.3694270401 -0.5139780008 H 3.1747543500 -0.2328724432 -0.0913102460 H 1.6484613832 0.2511620669 -0.0860177212 N -20.8433867438 0.5586338754 14.6831458879 H -21.7611748410 0.5899754110 14.2416542104 H -20.1113007130 0.7075273134 13.9746038484 H -20.7436634334 -0.4000885721 15.0803600648 23 # ORCA AIMD Position Step 1322, t=1322.00 fs, E_Pot=-756.29853241 Hartree Al 1.9039574660 0.7573956872 -2.3480134322 O 1.6673287418 2.7027126650 -1.9524720418 H 2.3003261614 3.4491367888 -1.8164938460 H 0.9098101369 2.8554047974 -1.3471028428 O 3.8127822673 1.0427337061 -2.8156558724 H 4.1873933261 1.2738653625 -3.6957534827 H 4.5344489720 1.1125296898 -2.1563306372 O 0.3165899025 0.4234508808 -1.6954701545 H -0.5938940554 0.5130631660 -2.0351246435 H -20.6847609825 1.2470188129 15.4962649596 O 2.0532743938 -1.1203794890 -2.9373385662 H 2.7395438858 -1.7983967028 -3.0976681350 H 1.2248218656 -1.5571691604 -2.6262534886 O 1.6191075956 1.2604708654 -4.2034160687 H 1.3139724085 0.6113047548 -4.8757804659 H 1.2823046946 2.1498486569 -4.4644197564 O 2.5425614799 0.3700356804 -0.5151349622 H 3.1817486367 -0.2288182949 -0.0901908602 H 1.6516838013 0.2516807030 -0.0827963875 N -20.8248974102 0.5588407025 14.6959875239 H -21.7514108749 0.5753768503 14.2525749105 H -20.0754968735 0.7151266366 13.9952617105 H -20.7157582098 -0.4054104833 15.1096323171 23 # ORCA AIMD Position Step 1323, t=1323.00 fs, E_Pot=-756.29774974 Hartree Al 1.9067880964 0.7564318595 -2.3477852184 O 1.6712332866 2.7022949959 -1.9547167164 H 2.3049474276 3.4367799611 -1.8266997484 H 0.9088321899 2.8615303593 -1.3576804345 O 3.8199176613 1.0406062604 -2.8200436137 H 4.1884750851 1.2758062878 -3.7027108462 H 4.5458079369 1.1162992652 -2.1560601620 O 0.3212514936 0.4240818510 -1.6963613371 H -0.5888354410 0.5206637600 -2.0418687409 H -20.6740846620 1.2483781130 15.5273993277 O 2.0567631502 -1.1171266890 -2.9415239035 H 2.7461998292 -1.7909638197 -3.1019357522 H 1.2268292375 -1.5586767837 -2.6302566885 O 1.6247200625 1.2602747541 -4.2065156510 H 1.3205972308 0.6125231130 -4.8774590200 H 1.2830862595 2.1495280159 -4.4573048542 O 2.5476787340 0.3708620720 -0.5163985504 H 3.1905716074 -0.2269481538 -0.0876668751 H 1.6569053345 0.2515004552 -0.0791606976 N -20.8058146380 0.5587058257 14.7097128178 H -21.7462376329 0.5652627529 14.2624765452 H -20.0399101440 0.7225137528 14.0147374172 H -20.6868829731 -0.4067079122 15.1364567023 23 # ORCA AIMD Position Step 1324, t=1324.00 fs, E_Pot=-756.29731164 Hartree Al 1.9096562463 0.7554696027 -2.3475151790 O 1.6752607421 2.7017594294 -1.9570181833 H 2.3110956441 3.4258091081 -1.8364998708 H 0.9061874146 2.8676889682 -1.3679587056 O 3.8271183154 1.0385149074 -2.8242128812 H 4.1886698378 1.2774613543 -3.7087987541 H 4.5564736883 1.1201564844 -2.1578865008 O 0.3258139972 0.4247123501 -1.6973574675 H -0.5808646829 0.5280293515 -2.0467396356 H -20.6686482599 1.2441701191 15.5476601405 O 2.0600036915 -1.1138007868 -2.9456708110 H 2.7545361478 -1.7846034483 -3.1068215290 H 1.2304260022 -1.5604676596 -2.6348690053 O 1.6303058131 1.2601541601 -4.2097495657 H 1.3267376882 0.6134547411 -4.8802676746 H 1.2835556313 2.1481834229 -4.4500454736 O 2.5524835049 0.3718346926 -0.5176930961 H 3.2002464485 -0.2262837055 -0.0844881496 H 1.6648813992 0.2507977493 -0.0755691805 N -20.7862216636 0.5582830095 14.7244024718 H -21.7404561206 0.5594671504 14.2732861966 H -20.0074736120 0.7292393710 14.0350032005 H -20.6575204595 -0.4020982818 15.1593005080 23 # ORCA AIMD Position Step 1325, t=1325.00 fs, E_Pot=-756.29777987 Hartree Al 1.9125864015 0.7545149039 -2.3472185187 O 1.6792520053 2.7009357723 -1.9594008987 H 2.3206868785 3.4189112072 -1.8452500610 H 0.9026747833 2.8739429693 -1.3782481503 O 3.8344367484 1.0364675906 -2.8280737315 H 4.1881868210 1.2788423060 -3.7138764990 H 4.5651163606 1.1239611594 -2.1633055508 O 0.3302755690 0.4253387948 -1.6984463606 H -0.5705539592 0.5351109558 -2.0498410067 H -20.6681038663 1.2347439384 15.5567034504 O 2.0629958459 -1.1104629056 -2.9497737164 H 2.7639734068 -1.7788606414 -3.1121805122 H 1.2362908431 -1.5622071819 -2.6403398647 O 1.6358993366 1.2600865445 -4.2130503907 H 1.3321787033 0.6139078918 -4.8846067102 H 1.2833980472 2.1464468629 -4.4431222522 O 2.5570850850 0.3728541258 -0.5189409911 H 3.2093004702 -0.2253470537 -0.0818045797 H 1.6754592999 0.2496769685 -0.0720615903 N -20.7662991845 0.5576152418 14.7399093959 H -21.7292630901 0.5576093816 14.2866919279 H -19.9803471114 0.7350502878 14.0573461432 H -20.6280477439 -0.3918955519 15.1776599856 23 # ORCA AIMD Position Step 1326, t=1326.00 fs, E_Pot=-756.29868570 Hartree Al 1.9155936914 0.7535748278 -2.3469084565 O 1.6831342418 2.6997818340 -1.9618561378 H 2.3338994775 3.4168115648 -1.8526262867 H 0.8994134610 2.8803001745 -1.3890339324 O 3.8418385356 1.0344607624 -2.8315888390 H 4.1873101277 1.2800475248 -3.7181965447 H 4.5716348650 1.1276777668 -2.1725526811 O 0.3347136232 0.4259501916 -1.6995897373 H -0.5596774300 0.5419984169 -2.0517444855 H -20.6714837492 1.2227680152 15.5572263601 O 2.0658209900 -1.1071798549 -2.9538507829 H 2.7734698729 -1.7728365819 -3.1177624513 H 1.2442524008 -1.5639801346 -2.6466026114 O 1.6415185132 1.2600204662 -4.2163829082 H 1.3369257075 0.6141213374 -4.8903684785 H 1.2822975011 2.1449829349 -4.4369732220 O 2.5616289429 0.3738369799 -0.5200946768 H 3.2165508148 -0.2228774471 -0.0806438205 H 1.6876025254 0.2481782308 -0.0682837393 N -20.7462619665 0.5567289028 14.7559245111 H -21.7098160069 0.5590817280 14.3034329683 H -19.9593012587 0.7400287717 14.0819142890 H -20.5986466711 -0.3786076313 15.1921437081 23 # ORCA AIMD Position Step 1327, t=1327.00 fs, E_Pot=-756.29899761 Hartree Al 1.9186894286 0.7526584114 -2.3465972034 O 1.6869694756 2.6983980902 -1.9643586486 H 2.3488468622 3.4179423564 -1.8586661067 H 0.8974178106 2.8867872973 -1.4006947532 O 3.8492070575 1.0324782546 -2.8347881805 H 4.1863224852 1.2812291171 -3.7222886652 H 4.5772417189 1.1314153170 -2.1845291744 O 0.3392343242 0.4265293123 -1.7007351005 H -0.5505027896 0.5488758615 -2.0532441697 H -20.6774565835 1.2127927795 15.5545185694 O 2.0686052137 -1.1039951171 -2.9579344729 H 2.7820124248 -1.7656439845 -3.1233292905 H 1.2534060485 -1.5662487334 -2.6533282949 O 1.6471598796 1.2599031703 -4.2197473396 H 1.3411772935 0.6146753550 -4.8970139181 H 1.2800806366 2.1441320875 -4.4318784987 O 2.5662348551 0.3747463020 -0.5211528650 H 3.2216889609 -0.2183511010 -0.0815143115 H 1.6998065438 0.2463219348 -0.0636674542 N -20.7262983895 0.5556136560 14.7720529619 H -21.6818396886 0.5630403750 14.3230279463 H -19.9435774865 0.7446421444 14.1077013847 H -20.5692825372 -0.3662619567 15.2042602572 23 # ORCA AIMD Position Step 1328, t=1328.00 fs, E_Pot=-756.29859339 Hartree Al 1.9218825112 0.7517743024 -2.3462957019 O 1.6909199110 2.6969595957 -1.9668929658 H 2.3625484002 3.4195162784 -1.8636104937 H 0.8972237194 2.8934773952 -1.4132705916 O 3.8563819657 1.0304973319 -2.8377593944 H 4.1854139846 1.2825142044 -3.7266873811 H 4.5840023858 1.1353926606 -2.1972680661 O 0.3439058832 0.4270629605 -1.7018448470 H -0.5446172494 0.5558753336 -2.0549009533 H -20.6846316448 1.2100541084 15.5550759344 O 2.0714704239 -1.1009136238 -2.9620598111 H 2.7890735927 -1.7568241023 -3.1287637883 H 1.2624808867 -1.5696382277 -2.6600581147 O 1.6528024981 1.2597095177 -4.2231679360 H 1.3452171737 0.6162252730 -4.9038342499 H 1.2768244277 2.1437189866 -4.4279254544 O 2.5709532825 0.3756001349 -0.5221525806 H 3.2254720190 -0.2121628715 -0.0842553644 H 1.7106553288 0.2441727918 -0.0577360915 N -20.7065053187 0.5542188473 14.7879499058 H -21.6477337216 0.5684384083 14.3437348544 H -19.9310485263 0.7497098369 14.1327668682 H -20.5397953652 -0.3591621628 15.2159332786 23 # ORCA AIMD Position Step 1329, t=1329.00 fs, E_Pot=-756.29840083 Hartree Al 1.9251810183 0.7509292569 -2.3460132235 O 1.6951669637 2.6956217435 -1.9694672128 H 2.3723638402 3.4190275095 -1.8677121918 H 0.8987445739 2.9004926835 -1.4264328436 O 3.8632212253 1.0284986444 -2.8406072462 H 4.1846189868 1.2839486125 -3.7316931322 H 4.5939147649 1.1398414252 -2.2088193544 O 0.3487030279 0.4275497966 -1.7029166811 H -0.5420626272 0.5629486920 -2.0567006039 H -20.6918356510 1.2179795530 15.5636570585 O 2.0744827630 -1.0979077207 -2.9662480431 H 2.7948576586 -1.7465531711 -3.1341260931 H 1.2704148312 -1.5746174085 -2.6664131428 O 1.6584168987 1.2594573246 -4.2266728355 H 1.3492811929 0.6191895728 -4.9102657788 H 1.2728443725 2.1431237879 -4.4250289720 O 2.5757409840 0.3764574125 -0.5231442981 H 3.2295040380 -0.2054479244 -0.0881451992 H 1.7194197439 0.2418965763 -0.0504086295 N -20.6868354547 0.5525062163 14.8035343570 H -21.6121314890 0.5741097330 14.3627767074 H -19.9188464999 0.7562423783 14.1548090654 H -20.5101539055 -0.3600498570 15.2286861144 23 # ORCA AIMD Position Step 1330, t=1330.00 fs, E_Pot=-756.29881489 Hartree Al 1.9285919054 0.7501269526 -2.3457568004 O 1.6998356763 2.6944578735 -1.9721110066 H 2.3770374866 3.4153034635 -1.8711116870 H 0.9013781297 2.9079585466 -1.4396046863 O 3.8696639776 1.0264787921 -2.8433975485 H 4.1838148442 1.2854725799 -3.7372496949 H 4.6078338319 1.1448527568 -2.2182237511 O 0.3535037588 0.4280020028 -1.7039831412 H -0.5413434403 0.5698345751 -2.0580493831 H -20.6980780104 1.2358095582 15.5805451890 O 2.0776232809 -1.0949408962 -2.9704939828 H 2.8002267628 -1.7355714221 -3.1396328400 H 1.2768496194 -1.5812089876 -2.6722718611 O 1.6639743362 1.2592012848 -4.2302738035 H 1.3534624263 0.6235369484 -4.9161088808 H 1.2685782643 2.1415976346 -4.4230114542 O 2.5804781149 0.3773847819 -0.5241599815 H 3.2356124838 -0.1995673278 -0.0922646102 H 1.7263453122 0.2397703463 -0.0421416414 N -20.6671183302 0.5505341862 14.8191095749 H -21.5805293152 0.5788952747 14.3770528591 H -19.9044125862 0.7651249346 14.1720474904 H -20.4807300681 -0.3687040742 15.2429431251 23 # ORCA AIMD Position Step 1331, t=1331.00 fs, E_Pot=-756.29923120 Hartree Al 1.9321215415 0.7493696311 -2.3455333376 O 1.7049446916 2.6934379523 -1.9748619847 H 2.3771319943 3.4089186528 -1.8737952209 H 0.9043448888 2.9159147399 -1.4522010285 O 3.8757630009 1.0244570688 -2.8461229066 H 4.1827780548 1.2869395353 -3.7429929648 H 4.6248750900 1.1502604199 -2.2259915736 O 0.3581446128 0.4284380973 -1.7050888223 H -0.5403449720 0.5761615040 -2.0581301338 H -20.7023161981 1.2587421417 15.6017773873 O 2.0808005192 -1.0919945740 -2.9747671655 H 2.8063327965 -1.7248656992 -3.1455676450 H 1.2822703836 -1.5889008235 -2.6778179949 O 1.6694542619 1.2590108632 -4.2339573042 H 1.3577040906 0.6287779293 -4.9215445405 H 1.2644446867 2.1386146288 -4.4216891033 O 2.5850328361 0.3784161875 -0.5251877571 H 3.2450009863 -0.1954132509 -0.0960034260 H 1.7324440065 0.2381212721 -0.0337921350 N -20.6471833656 0.5484777760 14.8351833176 H -21.5567431859 0.5817528531 14.3844591455 H -19.8866329355 0.7767183532 14.1841506742 H -20.4523232033 -0.3820723296 15.2579750296 23 # ORCA AIMD Position Step 1332, t=1332.00 fs, E_Pot=-756.29902218 Hartree Al 1.9357729267 0.7486560172 -2.3453464147 O 1.7103973762 2.6924450340 -1.9777525532 H 2.3748703363 3.4020111112 -1.8756080343 H 0.9070172178 2.9242396298 -1.4638540112 O 3.8816573077 1.0224689422 -2.8487181593 H 4.1812582460 1.2881728663 -3.7484343868 H 4.6428254767 1.1556772349 -2.2336994800 O 0.3624951403 0.4288752482 -1.7062695500 H -0.5373710024 0.5816099619 -2.0563044992 H -20.7034599900 1.2805198623 15.6220175521 O 2.0839043455 -1.0890846603 -2.9790292860 H 2.8140793086 -1.7152006965 -3.1521545717 H 1.2877106634 -1.5968306304 -2.6834276530 O 1.6748530646 1.2589430822 -4.2376909386 H 1.3618561864 0.6341111002 -4.9270148785 H 1.2606853047 2.1341628094 -4.4209328081 O 2.5893351745 0.3795279604 -0.5261691071 H 3.2576375287 -0.1929039767 -0.0994242189 H 1.7389763936 0.2372230736 -0.0262949189 N -20.6269972951 0.5465656001 14.8521175613 H -21.5407049841 0.5817969212 14.3850596505 H -19.8662890621 0.7906273671 14.1925833795 H -20.4258560668 -0.3957919922 15.2724907861 23 # ORCA AIMD Position Step 1333, t=1333.00 fs, E_Pot=-756.29828228 Hartree Al 1.9395482415 0.7479835688 -2.3451977657 O 1.7160174302 2.6913261421 -1.9807980655 H 2.3733277436 3.3974775625 -1.8763313206 H 0.9091976907 2.9326107153 -1.4745554207 O 3.8875043228 1.0205515649 -2.8511058333 H 4.1790484488 1.2890283061 -3.7531957027 H 4.6592075512 1.1606491803 -2.2430546054 O 0.3665107055 0.4293198916 -1.7075327381 H -0.5319781506 0.5860582449 -2.0524298959 H -20.7005952723 1.2958922269 15.6371113695 O 2.0868692464 -1.0862631870 -2.9832546057 H 2.8236521267 -1.7067355592 -3.1594475324 H 1.2942327626 -1.6041284411 -2.6894821986 O 1.6801824126 1.2590212316 -4.2414397714 H 1.3657929333 0.6387073170 -4.9329562274 H 1.2573112265 2.1287872590 -4.4206855324 O 2.5934137524 0.3806464522 -0.5270223207 H 3.2722654137 -0.1910163260 -0.1032330992 H 1.7468894067 0.2372047828 -0.0203034638 N -20.6067008659 0.5450185093 14.8699314449 H -21.5284766456 0.5783255313 14.3811689937 H -19.8455323487 0.8057806752 14.2001013284 H -20.4020105050 -0.4059090184 15.2853597035 23 # ORCA AIMD Position Step 1334, t=1334.00 fs, E_Pot=-756.29779096 Hartree Al 1.9434474365 0.7473497258 -2.3450876323 O 1.7216347724 2.6899771553 -1.9839900961 H 2.3750496238 3.3975870920 -1.8758357790 H 0.9111317751 2.9405419955 -1.4846071789 O 3.8934114116 1.0187297716 -2.8532383615 H 4.1760217274 1.2894363157 -3.7571741301 H 4.6723190412 1.1648328345 -2.2550471317 O 0.3702465231 0.4297646768 -1.7088543429 H -0.5251722433 0.5896327646 -2.0469170757 H -20.6932123375 1.3018552847 15.6452278961 O 2.0897128162 -1.0836026651 -2.9874426391 H 2.8344009072 -1.6989564880 -3.1672992215 H 1.3024281595 -1.6102492516 -2.6961869381 O 1.6854587392 1.2592281017 -4.2451848947 H 1.3695281242 0.6420018547 -4.9395180552 H 1.2541520845 2.1234004761 -4.4209410339 O 2.5973798953 0.3816844226 -0.5276826611 H 3.2870341993 -0.1883296769 -0.1083703802 H 1.7564306581 0.2380063106 -0.0159559292 N -20.5865276103 0.5440112343 14.8883379030 H -21.5145557221 0.5709112495 14.3762378668 H -19.8267426920 0.8207849552 14.2097053754 H -20.3809895453 -0.4100291446 15.2961004981 23 # ORCA AIMD Position Step 1335, t=1335.00 fs, E_Pot=-756.29804807 Hartree Al 1.9474654712 0.7467534686 -2.3450153511 O 1.7271792200 2.6884225192 -1.9872947136 H 2.3807181371 3.4026192304 -1.8742572910 H 0.9133064081 2.9474842007 -1.4944413579 O 3.8993940325 1.0170082531 -2.8551201057 H 4.1721354663 1.2894140189 -3.7605926717 H 4.6818361505 1.1681169365 -2.2695184920 O 0.3738279724 0.4301914463 -1.7101891899 H -0.5189671851 0.5926483960 -2.0405476999 H -20.6813532727 1.2980337648 15.6470785512 O 2.0925304490 -1.0811679436 -2.9916166320 H 2.8451514006 -1.6909717922 -3.1754311011 H 1.3121582930 -1.6151542156 -2.7034775821 O 1.6906886462 1.2595181876 -4.2489332888 H 1.3732636780 0.6438532595 -4.9464192927 H 1.2509995806 2.1189230840 -4.4216944462 O 2.6013777949 0.3825825342 -0.5281370581 H 3.3003352111 -0.1837126480 -0.1155031952 H 1.7670580348 0.2393893699 -0.0128310522 N -20.5667053425 0.5436411680 14.9068706569 H -21.4943811963 0.5594992605 14.3735162986 H -19.8114998847 0.8343370342 14.2236725652 H -20.3624461161 -0.4077740793 15.3050527343 23 # ORCA AIMD Position Step 1336, t=1336.00 fs, E_Pot=-756.29856255 Hartree Al 1.9515905579 0.7461955770 -2.3449792834 O 1.7327138548 2.6868260175 -1.9906606055 H 2.3888816130 3.4105797121 -1.8720508173 H 0.9161569718 2.9529458296 -1.5044133704 O 3.9053693854 1.0153709149 -2.8568101000 H 4.1674097667 1.2890439392 -3.7639154134 H 4.6888990763 1.1706614666 -2.2851852092 O 0.3773872458 0.4305809697 -1.7114930888 H -0.5154015194 0.5954452683 -2.0341019188 H -20.6657053362 1.2867701067 15.6458424267 O 2.0954565351 -1.0789888539 -2.9958123191 H 2.8547568494 -1.6819759140 -3.1835637413 H 1.3226002390 -1.6192924763 -2.7110380785 O 1.6958597544 1.2598440110 -4.2527147466 H 1.3773382776 0.6444986241 -4.9530292244 H 1.2477775694 2.1159079945 -4.4228937207 O 2.6055289177 0.3833353332 -0.5284363627 H 3.3114321736 -0.1768031367 -0.1246861714 H 1.7776620715 0.2409985151 -0.0101041608 N -20.5473982962 0.5438945306 14.9249908171 H -21.4657122555 0.5444310429 14.3751885743 H -19.8000027949 0.8455471610 14.2429709992 H -20.3455168872 -0.4007456927 15.3133208940 23 # ORCA AIMD Position Step 1337, t=1337.00 fs, E_Pot=-756.29851295 Hartree Al 1.9558081341 0.7456788458 -2.3449792700 O 1.7383890151 2.6854184211 -1.9940367684 H 2.3969443009 3.4182472856 -1.8698551464 H 0.9198406651 2.9565869703 -1.5146711064 O 3.9111879581 1.0137868223 -2.8584068986 H 4.1618926712 1.2884286404 -3.7676615960 H 4.6956804191 1.1728401452 -2.3000786118 O 0.3809925322 0.4309245368 -1.7127450009 H -0.5154452677 0.5981939078 -2.0279732285 H -20.6476022507 1.2728524280 15.6467730906 O 2.0986132010 -1.0770479771 -3.0000638270 H 2.8626014270 -1.6716322641 -3.1915424963 H 1.3325792232 -1.6233913092 -2.7184265730 O 1.7009417407 1.2601824388 -4.2565687466 H 1.3821164647 0.6443687061 -4.9586067264 H 1.2446671054 2.1143029323 -4.4244188716 O 2.6098875415 0.3839958574 -0.5286815030 H 3.3207249041 -0.1681631832 -0.1352779993 H 1.7870404385 0.2424555738 -0.0068583142 N -20.5286724801 0.5446210734 14.9421839882 H -21.4290383789 0.5263783461 14.3819657385 H -19.7908941059 0.8541399425 14.2670578853 H -20.3289380206 -0.3920391096 15.3225333615 23 # ORCA AIMD Position Step 1338, t=1338.00 fs, E_Pot=-756.29795193 Hartree Al 1.9601033671 0.7452051919 -2.3450140635 O 1.7443618945 2.6843955217 -1.9973923063 H 2.4026222857 3.4227550043 -1.8682529977 H 0.9241145953 2.9582632115 -1.5251124500 O 3.9167016184 1.0122238157 -2.8600119041 H 4.1556323597 1.2876409835 -3.7721777881 H 4.7043777589 1.1750666634 -2.3123832434 O 0.3846103957 0.4312326895 -1.7139611013 H -0.5183634215 0.6007726701 -2.0219617345 H -20.6287850280 1.2621022690 15.6557786932 O 2.1020619811 -1.0752906671 -3.0043901062 H 2.8688736791 -1.6602434516 -3.1994140619 H 1.3411024998 -1.6280916054 -2.7252700230 O 1.7059007269 1.2605478465 -4.2605262624 H 1.3878392601 0.6438123595 -4.9626250841 H 1.2420656281 2.1135293092 -4.4261121994 O 2.6144172380 0.3846567559 -0.5289880587 H 3.3295632567 -0.1590638813 -0.1461263589 H 1.7945086689 0.2434706529 -0.0024899319 N -20.5104744722 0.5455640279 14.9581071789 H -21.3875115169 0.5062011530 14.3929281346 H -19.7814314515 0.8605198435 14.2940244708 H -20.3112838945 -0.3851726416 15.3343909273 23 # ORCA AIMD Position Step 1339, t=1339.00 fs, E_Pot=-756.29771875 Hartree Al 1.9644649852 0.7447754081 -2.3450825773 O 1.7507290407 2.6838517944 -2.0007234040 H 2.4049136639 3.4226738088 -1.8675883012 H 0.9284332020 2.9579883712 -1.5354531122 O 3.9218355168 1.0106657784 -2.8616859423 H 4.1486884509 1.2866905110 -3.7774782309 H 4.7160478518 1.1775613279 -2.3212783617 O 0.3881285437 0.4315302701 -1.7151807174 H -0.5221541568 0.6028347646 -2.0154769992 H -20.6108678450 1.2585741822 15.6767243113 O 2.1057798261 -1.0736525439 -3.0087854083 H 2.8744676291 -1.6486530250 -3.2074042617 H 1.3478248228 -1.6336044647 -2.7314337192 O 1.7107123953 1.2609839245 -4.2645924695 H 1.3945380538 0.6429163385 -4.9649691251 H 1.2404475423 2.1127942707 -4.4278455660 O 2.6190082729 0.3854143721 -0.5294451645 H 3.3395940677 -0.1509643476 -0.1559614793 H 1.8002668017 0.2439005428 0.0030354211 N -20.4926401717 0.5464805916 14.9727693046 H -21.3463771782 0.4847788476 14.4057008945 H -19.7681372542 0.8656074298 14.3211812412 H -20.2913178217 -0.3826287635 15.3500802321 23 # ORCA AIMD Position Step 1340, t=1340.00 fs, E_Pot=-756.29807866 Hartree Al 1.9688809168 0.7443896013 -2.3451834398 O 1.7574866062 2.6837569829 -2.0040487822 H 2.4044472971 3.4184469273 -1.8678659870 H 0.9321757442 2.9558600806 -1.5453670119 O 3.9266245474 1.0091217443 -2.8634232115 H 4.1411570178 1.2855339174 -3.7832433519 H 4.7299636546 1.1802117320 -2.3273305510 O 0.3914218819 0.4318450013 -1.7164444452 H -0.5246004920 0.6039959579 -2.0079082846 H -20.5947967835 1.2619709313 15.7088718350 O 2.1096716827 -1.0720887315 -3.0132196856 H 2.8805849760 -1.6379310042 -3.2158185398 H 1.3532024001 -1.6395838135 -2.7370706199 O 1.7153719833 1.2615421802 -4.2687382951 H 1.4020246046 0.6414712998 -4.9659590384 H 1.2401661012 2.1114626024 -4.4295842484 O 2.6235361170 0.3863267740 -0.5300848566 H 3.3518687103 -0.1448411363 -0.1638756475 H 1.8053219198 0.2437354072 0.0092052445 N -20.4749393061 0.5472824093 14.9866102343 H -21.3115586510 0.4628711230 14.4172013545 H -19.7479896438 0.8704195697 14.3460976808 H -20.2683363553 -0.3846598516 15.3697865004 23 # ORCA AIMD Position Step 1341, t=1341.00 fs, E_Pot=-756.29848658 Hartree Al 1.9733364621 0.7440464978 -2.3453144631 O 1.7645235463 2.6839700128 -2.0074012404 H 2.4033032142 3.4122460812 -1.8687466511 H 0.9349050593 2.9519911347 -1.5546112302 O 3.9311854114 1.0076206682 -2.8651667194 H 4.1332024686 1.2841041627 -3.7889308949 H 4.7440028395 1.1826330003 -2.3321244047 O 0.3944231794 0.4321964375 -1.7177747323 H -0.5243473550 0.6040271196 -1.9989690097 H -20.5807698155 1.2680856648 15.7471687268 O 2.1136245933 -1.0705920271 -3.0176542997 H 2.8881197610 -1.6289249436 -3.2248773832 H 1.3582228025 -1.6453038876 -2.7425213039 O 1.7198984939 1.2622560889 -4.2729066000 H 1.4099600088 0.6390947474 -4.9661944060 H 1.2412976183 2.1093468168 -4.4314328534 O 2.6279355604 0.3873866304 -0.5308771009 H 3.3661282007 -0.1406953612 -0.1696634370 H 1.8110110162 0.2430331542 0.0152439385 N -20.4571524763 0.5480379889 15.0002848803 H -21.2871542784 0.4411640300 14.4251941824 H -19.7198512756 0.8754868003 14.3677677276 H -20.2423190113 -0.3892264427 15.3926292959 23 # ORCA AIMD Position Step 1342, t=1342.00 fs, E_Pot=-756.29843766 Hartree Al 1.9778166638 0.7437439313 -2.3454725223 O 1.7716577654 2.6842879339 -2.0108175001 H 2.4042827794 3.4072111276 -1.8696437429 H 0.9365669226 2.9464769356 -1.5631222782 O 3.9356502788 1.0061942298 -2.8668465672 H 4.1250517005 1.2823563333 -3.7939900668 H 4.7557476045 1.1843832107 -2.3374594261 O 0.3971594690 0.4325891699 -1.7191681733 H -0.5214842905 0.6029640521 -1.9888289250 H -20.5685453126 1.2715526654 15.7849610824 O 2.1175681950 -1.0691926042 -3.0220619701 H 2.8971741226 -1.6219004159 -3.2345915726 H 1.3639562580 -1.6500029698 -2.7481533740 O 1.7243332285 1.2631235439 -4.2770292729 H 1.4179738704 0.6354324955 -4.9663112145 H 1.2435838509 2.1067810047 -4.4336327560 O 2.6322338298 0.3885285794 -0.5317537424 H 3.3808472356 -0.1375941595 -0.1737944569 H 1.8184673706 0.2418478836 0.0204663099 N -20.4391529076 0.5488548448 15.0143061284 H -21.2732513229 0.4204859524 14.4297675174 H -19.6851834606 0.8805275164 14.3871105677 H -20.2138181227 -0.3930022810 15.4170476089 23 # ORCA AIMD Position Step 1343, t=1343.00 fs, E_Pot=-756.29799990 Hartree Al 1.9823065428 0.7434809546 -2.3456546710 O 1.7787187003 2.6845358112 -2.0143235877 H 2.4095808565 3.4059850453 -1.8699827490 H 0.9375495360 2.9394159294 -1.5710142777 O 3.9400977454 1.0048586742 -2.8684173103 H 4.1169867126 1.2803124142 -3.7980819330 H 4.7636282355 1.1851933630 -2.3445477304 O 0.3997519458 0.4330131371 -1.7205992568 H -0.5175176465 0.6010955426 -1.9780562785 H -20.5577871162 1.2683958678 15.8167278780 O 2.1215149961 -1.0679400323 -3.0264416656 H 2.9069378923 -1.6164679601 -3.2447211103 H 1.3710643120 -1.6532458043 -2.7541904271 O 1.7287284655 1.2641010170 -4.2810497068 H 1.4257921174 0.6304054030 -4.9666953114 H 1.2465208219 2.1044647884 -4.4365152785 O 2.6365347703 0.3896663301 -0.5326493767 H 3.3939807093 -0.1342114612 -0.1770497086 H 1.8281611100 0.2401771111 0.0245773834 N -20.4209367001 0.5497761774 15.0288443913 H -21.2658643062 0.4019796412 14.4334773431 H -19.6474988691 0.8846271889 14.4063896379 H -20.1836814500 -0.3928400319 15.4413877932 23 # ORCA AIMD Position Step 1344, t=1344.00 fs, E_Pot=-756.29771901 Hartree Al 1.9867891294 0.7432587965 -2.3458585602 O 1.7856376800 2.6846549601 -2.0179227620 H 2.4195108672 3.4092610780 -1.8694932857 H 0.9385232241 2.9309720777 -1.5784741285 O 3.9445143533 1.0036055206 -2.8698769474 H 4.1093150194 1.2780754973 -3.8011880244 H 4.7675558335 1.1850966580 -2.3535972926 O 0.4023702627 0.4334519494 -1.7220355820 H -0.5146335568 0.5988247992 -1.9673668785 H -20.5482647026 1.2570433654 15.8393649959 O 2.1255532152 -1.0668747024 -3.0308180284 H 2.9160745570 -1.6118584944 -3.2548714351 H 1.3795339324 -1.6551161459 -2.7606186447 O 1.7331312341 1.2651168015 -4.2849367992 H 1.4333014773 0.6243371039 -4.9673390495 H 1.2495562025 2.1031221313 -4.4404227167 O 2.6409677403 0.3907345616 -0.5335352046 H 3.4039346443 -0.1294897500 -0.1800833060 H 1.8397398554 0.2379495779 0.0277736342 N -20.4025701048 0.5507592005 15.0437918936 H -21.2592344262 0.3869116804 14.4398712624 H -19.6109044649 0.8868141418 14.4280088672 H -20.1527643062 -0.3868695979 15.4643883971 23 # ORCA AIMD Position Step 1345, t=1345.00 fs, E_Pot=-756.29792067 Hartree Al 1.9912468958 0.7430806064 -2.3460834814 O 1.7924805465 2.6847245796 -2.0215950009 H 2.4322190602 3.4154071636 -1.8683256014 H 0.9401580377 2.9214339971 -1.5856224143 O 3.9487907837 1.0024023957 -2.8712687393 H 4.1023311436 1.2758104573 -3.8035784921 H 4.7689782637 1.1844402884 -2.3637942786 O 0.4051569953 0.4338944121 -1.7234549698 H -0.5145757064 0.5964680571 -1.9573095822 H -20.5399816226 1.2384659876 15.8525411047 O 2.1298043275 -1.0660036431 -3.0352277017 H 2.9233406001 -1.6073432472 -3.2646605625 H 1.3887034081 -1.6561880005 -2.7671995774 O 1.7375682599 1.2660986689 -4.2886853516 H 1.4405269166 0.6178946769 -4.9678986337 H 1.2523197532 2.1031199529 -4.4456213845 O 2.6456318753 0.3917141161 -0.5344314489 H 3.4102461091 -0.1230777535 -0.1831361805 H 1.8521886253 0.2350566635 0.0306374470 N -20.3841250083 0.5516933982 15.0588998241 H -21.2483023213 0.3762839771 14.4518350620 H -19.5787427327 0.8865926059 14.4535199306 H -20.1217160679 -0.3750331431 15.4854549517 23 # ORCA AIMD Position Step 1346, t=1346.00 fs, E_Pot=-756.29828416 Hartree Al 1.9956607865 0.7429520212 -2.3463310989 O 1.7993969645 2.6848951652 -2.0253100840 H 2.4446707192 3.4215077905 -1.8669038676 H 0.9429250588 2.9112233945 -1.5924365281 O 3.9527555540 1.0012020887 -2.8726660702 H 4.0963011840 1.2737118537 -3.8057004842 H 4.7703618879 1.1837800752 -2.3736506295 O 0.4081585997 0.4343439845 -1.7248567915 H -0.5176016164 0.5940856527 -1.9480495320 H -20.5332511377 1.2159565925 15.8586419988 O 2.1343676723 -1.0652933849 -3.0397011652 H 2.9281478096 -1.6026054095 -3.2738763564 H 1.3975715836 -1.6572649421 -2.7735806059 O 1.7420405302 1.2670026602 -4.2923052884 H 1.4475382437 0.6118693554 -4.9679224016 H 1.2547846958 2.1042273133 -4.4522315620 O 2.6505549876 0.3926365956 -0.5353955404 H 3.4138213795 -0.1154732273 -0.1859409924 H 1.8642244867 0.2314221308 0.0338486524 N -20.3656420128 0.5524182750 15.0738779261 H -21.2301446658 0.3705223870 14.4706258943 H -19.5527726991 0.8842342099 14.4831269501 H -20.0908776799 -0.3590900949 15.5047290290 23 # ORCA AIMD Position Step 1347, t=1347.00 fs, E_Pot=-756.29825875 Hartree Al 2.0000133712 0.7428786101 -2.3466043935 O 1.8065419953 2.6852984602 -2.0290476068 H 2.4540757827 3.4248848067 -1.8656347270 H 0.9469335422 2.9008315997 -1.5987346953 O 3.9562439529 0.9999595274 -2.8741407877 H 4.0914128633 1.2719501241 -3.8079819028 H 4.7741473882 1.1836586097 -2.3817039951 O 0.4113129129 0.4348218417 -1.7262653736 H -0.5222683287 0.5914504538 -1.9393280889 H -20.5287585942 1.1946213528 15.8624145190 O 2.1392781411 -1.0646828247 -3.0442487745 H 2.9308095224 -1.5978690407 -3.2825715633 H 1.4052318835 -1.6590422879 -2.7794508745 O 1.7465309960 1.2678278283 -4.2958076689 H 1.4543615240 0.6068783486 -4.9671044390 H 1.2572448597 2.1056953723 -4.4602264595 O 2.6556807407 0.3935665703 -0.5364930589 H 3.4166350602 -0.1077918684 -0.1878595102 H 1.8748149709 0.2270676714 0.0378467741 N -20.3471159318 0.5527423214 15.0884550661 H -21.2044039823 0.3692962418 14.4955724503 H -19.5328457795 0.8808450148 14.5156292349 H -20.0602300171 -0.3422596645 15.5230302868 23 # ORCA AIMD Position Step 1348, t=1348.00 fs, E_Pot=-756.29779144 Hartree Al 2.0042918501 0.7428654524 -2.3469079403 O 1.8140043201 2.6859775028 -2.0328078212 H 2.4589878452 3.4242683190 -1.8646870515 H 0.9520315236 2.8907509290 -1.6042516951 O 3.9591797950 0.9986516656 -2.8757262254 H 4.0877936854 1.2706307954 -3.8106608071 H 4.7814681230 1.1843301409 -2.3872949028 O 0.4145000186 0.4353557468 -1.7277120708 H -0.5262618673 0.5882136704 -1.9307380371 H -20.5273011389 1.1798880272 15.8693988581 O 2.1444865781 -1.0641103077 -3.0488544293 H 2.9324290781 -1.5938261265 -3.2910350905 H 1.4113286731 -1.6617354281 -2.7847033819 O 1.7510198725 1.2686088839 -4.2991924949 H 1.4609154307 0.6031692012 -4.9654615153 H 1.2601555257 2.1065763832 -4.4694665292 O 2.6608953545 0.3945667843 -0.5377598504 H 3.4209178182 -0.1012633575 -0.1882057130 H 1.8835940095 0.2221783481 0.0425392069 N -20.3284789162 0.5524917898 15.1025129436 H -21.1734215282 0.3714713435 14.5240247975 H -19.5169641536 0.8782646444 14.5486209098 H -20.0295667692 -0.3282607892 15.5415255413 23 # ORCA AIMD Position Step 1349, t=1349.00 fs, E_Pot=-756.29730714 Hartree Al 2.0084881592 0.7429151332 -2.3472464352 O 1.8217727576 2.6868662246 -2.0366132756 H 2.4597129339 3.4202190891 -1.8638775836 H 0.9579262337 2.8813915791 -1.6087290253 O 3.9616155805 0.9972879878 -2.8774005289 H 4.0855041242 1.2697707167 -3.8136841120 H 4.7915126411 1.1856187215 -2.3909304196 O 0.4176182723 0.4359692813 -1.7292215038 H -0.5275669596 0.5840976231 -1.9219773901 H -20.5291956588 1.1752009269 15.8832597031 O 2.1498800427 -1.0635393303 -3.0534811027 H 2.9344306930 -1.5913306075 -3.2996651115 H 1.4161994219 -1.6649763120 -2.7894815399 O 1.7554985541 1.2693943984 -4.3024434762 H 1.4670151229 0.6005565318 -4.9633502660 H 1.2639030354 2.1061419667 -4.4797714749 O 2.6660880975 0.3956590281 -0.5391745196 H 3.4281209143 -0.0965882191 -0.1866617973 H 1.8909369399 0.2170857723 0.0472805401 N -20.3096058546 0.5515991373 15.1162482868 H -21.1417970452 0.3752217460 14.5517243995 H -19.5019107538 0.8787274632 14.5790764356 H -19.9988112570 -0.3200091766 15.5611972834 23 # ORCA AIMD Position Step 1350, t=1350.00 fs, E_Pot=-756.29712819 Hartree Al 2.0125969787 0.7430277041 -2.3476239872 O 1.8297310686 2.6878015976 -2.0405020118 H 2.4581769314 3.4149809939 -1.8626714096 H 0.9643640869 2.8730321406 -1.6120091452 O 3.9637035975 0.9959046976 -2.8791045074 H 4.0845411989 1.2693047065 -3.8167373408 H 4.8019692735 1.1870124094 -2.3939637207 O 0.4206443372 0.4366731729 -1.7308012644 H -0.5254180600 0.5790357513 -1.9130220690 H -20.5335983608 1.1802134748 15.9035454294 O 2.1553342490 -1.0629742126 -3.0580869349 H 2.9378972067 -1.5909785706 -3.3087636380 H 1.4206744163 -1.6679900502 -2.7941034937 O 1.7599757830 1.2702198897 -4.3055318935 H 1.4724311521 0.5985380203 -4.9613297164 H 1.2686248055 2.1041953316 -4.4909791498 O 2.6712131479 0.3968020365 -0.5406545917 H 3.4381864240 -0.0935175402 -0.1835683945 H 1.8976769933 0.2121911298 0.0511137695 N -20.2903543152 0.5501654817 15.1302194177 H -21.1149841934 0.3784382505 14.5738961798 H -19.4845360904 0.8842520558 14.6043168672 H -19.9683610453 -0.3184743253 15.5822945346 23 # ORCA AIMD Position Step 1351, t=1351.00 fs, E_Pot=-756.29734702 Hartree Al 2.0166136388 0.7432012405 -2.3480440519 O 1.8376953600 2.6885744244 -2.0445152160 H 2.4571986306 3.4116887896 -1.8603233682 H 0.9712333566 2.8658068097 -1.6140784712 O 3.9656203347 0.9945468374 -2.8807796305 H 4.0848356941 1.2691149101 -3.8193778239 H 4.8102166449 1.1879219366 -2.3978491336 O 0.4236548648 0.4374638793 -1.7324419563 H -0.5206334014 0.5731976734 -1.9041391333 H -20.5384851084 1.1912429024 15.9261626986 O 2.1607729127 -1.0624592015 -3.0626447693 H 2.9430343409 -1.5927657018 -3.3183587512 H 1.4256469109 -1.6699612370 -2.7989058949 O 1.7644738339 1.2710869161 -4.3084277149 H 1.4769869261 0.5965338625 -4.9599213612 H 1.2741519428 2.1011569335 -4.5029777810 O 2.6763105501 0.3979044241 -0.5420833763 H 3.4496490099 -0.0909577995 -0.1798627676 H 1.9046441177 0.2078525863 0.0531462701 N -20.2706446971 0.5484118205 15.1450962024 H -21.0965468974 0.3794590171 14.5872540062 H -19.4634197114 0.8958576596 14.6231393772 H -19.9391646416 -0.3224022122 15.6041236157 23 # ORCA AIMD Position Step 1352, t=1352.00 fs, E_Pot=-756.29772066 Hartree Al 2.0205333062 0.7434328464 -2.3485099552 O 1.8454975614 2.6890211630 -2.0486768620 H 2.4591577453 3.4128816694 -1.8562158966 H 0.9785629322 2.8597384499 -1.6150518440 O 3.9674915577 0.9932490377 -2.8824002172 H 4.0862553491 1.2690752917 -3.8212266142 H 4.8145117702 1.1879390976 -2.4034338365 O 0.4268028685 0.4383275251 -1.7341226350 H -0.5152460125 0.5669145309 -1.8957834388 H -20.5413956353 1.2034682008 15.9460187148 O 2.1662001913 -1.0620599617 -3.0671540809 H 2.9490823189 -1.5960291175 -3.3281566233 H 1.4316438328 -1.6703923012 -2.8040918565 O 1.7690176237 1.2719563232 -4.3111158255 H 1.4806546153 0.5941567973 -4.9593716665 H 1.2800914073 2.0979021740 -4.5156883622 O 2.6814779932 0.3988654808 -0.5433554341 H 3.4604896210 -0.0875368766 -0.1766876309 H 1.9122521730 0.2042922118 0.0528809653 N -20.2505454327 0.5465703315 15.1612751455 H -21.0856142837 0.3777064573 14.5918093213 H -19.4398117805 0.9130323399 14.6363871887 H -19.9124179766 -0.3291075655 15.6253578733 23 # ORCA AIMD Position Step 1353, t=1353.00 fs, E_Pot=-756.29784267 Hartree Al 2.0243526714 0.7437198258 -2.3490258481 O 1.8530742294 2.6891159982 -2.0529737146 H 2.4646938520 3.4190114444 -1.8502487537 H 0.9864478413 2.8547763949 -1.6151177908 O 3.9693508649 0.9920231058 -2.8839852067 H 4.0886126497 1.2690952306 -3.8221413942 H 4.8146460852 1.1869816382 -2.4106040387 O 0.4302535071 0.4392486316 -1.7358216915 H -0.5115175985 0.5605214085 -1.8883972603 H -20.5402741115 1.2128497893 15.9593051269 O 2.1716892755 -1.0618338366 -3.0716382340 H 2.9547489274 -1.5997312315 -3.3376753050 H 1.4386033197 -1.6692910675 -2.8096544795 O 1.7736208680 1.2727624701 -4.3136072680 H 1.4835956482 0.5913642672 -4.9595371620 H 1.2860304673 2.0953818017 -4.5290124019 O 2.6868201871 0.3996174692 -0.5444167440 H 3.4691460710 -0.0822293369 -0.1749246835 H 1.9203111150 0.2015441947 0.0503748830 N -20.2302654042 0.5448242930 15.1787187320 H -21.0771801784 0.3736500558 14.5907350925 H -19.4169950867 0.9338796038 14.6465080156 H -19.8890975714 -0.3356690957 15.6446224954 23 # ORCA AIMD Position Step 1354, t=1354.00 fs, E_Pot=-756.29774348 Hartree Al 2.0280709413 0.7440614598 -2.3495980623 O 1.8604921900 2.6889919908 -2.0573494980 H 2.4724172025 3.4280713489 -1.8429990402 H 0.9949796346 2.8508272867 -1.6144905346 O 3.9711351816 0.9908545474 -2.8855927309 H 4.0916844723 1.2691485017 -3.8223062878 H 4.8120114535 1.1853110611 -2.4182908210 O 0.4341055649 0.4402192700 -1.7375276515 H -0.5107069036 0.5541953446 -1.8822157770 H -20.5339722544 1.2170577691 15.9645008442 O 2.1773418524 -1.0618036053 -3.0761315014 H 2.9588732045 -1.6029046854 -3.3464654658 H 1.4458923175 -1.6671508929 -2.8153861415 O 1.7782755924 1.2734414574 -4.3159406154 H 1.4861236426 0.5884327828 -4.9599495495 H 1.2917702854 2.0941987076 -4.5427574377 O 2.6924052759 0.4001500109 -0.5452824051 H 3.4751886090 -0.0747530331 -0.1748760709 H 1.9280760533 0.1994620595 0.0461980323 N -20.2100523649 0.5433035481 15.1970658622 H -21.0649578107 0.3682213166 14.5884855907 H -19.3986010782 0.9558314216 14.6564529866 H -19.8696012981 -0.3399240427 15.6610199574 23 # ORCA AIMD Position Step 1355, t=1355.00 fs, E_Pot=-756.29781403 Hartree Al 2.0316922077 0.7444581025 -2.3502354904 O 1.8678918868 2.6888718271 -2.0617214481 H 2.4798787598 3.4366920718 -1.8354910281 H 1.0041689233 2.8477712620 -1.6133702365 O 3.9727158662 0.9897100159 -2.8873011025 H 4.0952398114 1.2692704041 -3.8221763457 H 4.8090638018 1.1834191662 -2.4248229262 O 0.4383406400 0.4412429881 -1.7392427904 H -0.5123075496 0.5478886203 -1.8771890465 H -20.5224841056 1.2157844023 15.9625785441 O 2.1832372366 -1.0619478073 -3.0806607267 H 2.9609681045 -1.6050288659 -3.3543018727 H 1.4525703669 -1.6647241210 -2.8209749393 O 1.7829494087 1.2739594466 -4.3181721205 H 1.4886033353 0.5857688368 -4.9600270561 H 1.2974624982 2.0943528089 -4.5565830493 O 2.6982336579 0.4005113356 -0.5460285698 H 3.4795036009 -0.0656549935 -0.1761663732 H 1.9345510010 0.1977888192 0.0411917576 N -20.1901012902 0.5420840035 15.2158026838 H -21.0440725195 0.3622642349 14.5889331893 H -19.3871167656 0.9764326621 14.6686639910 H -19.8535980132 -0.3410084667 15.6744169416 23 # ORCA AIMD Position Step 1356, t=1356.00 fs, E_Pot=-756.29821038 Hartree Al 2.0352217288 0.7449106258 -2.3509485555 O 1.8753976431 2.6889625839 -2.0660055207 H 2.4849718541 3.4417984915 -1.8287672637 H 1.0139435137 2.8454576833 -1.6119542408 O 3.9739668822 0.9885544773 -2.8891756926 H 4.0990700940 1.2695335631 -3.8223312180 H 4.8082138963 1.1817906326 -2.4285955927 O 0.4428402918 0.4423305042 -1.7409782759 H -0.5143021855 0.5414070863 -1.8730690478 H -20.5070096665 1.2107407138 15.9568256813 O 2.1893886341 -1.0622116246 -3.0852290288 H 2.9614666453 -1.6062136628 -3.3612756556 H 1.4578181055 -1.6626647417 -2.8261528663 O 1.7875939022 1.2743248060 -4.3203591174 H 1.4913357848 0.5836705372 -4.9593259993 H 1.3035651913 2.0952877013 -4.5700002781 O 2.7042290770 0.4007888464 -0.5467613314 H 3.4839713786 -0.0561083976 -0.1778781814 H 1.9389329993 0.1962665527 0.0361199611 N -20.1705179142 0.5411732636 15.2343825069 H -21.0123566867 0.3562626160 14.5943676611 H -19.3830888176 0.9939012471 14.6844719058 H -19.8400642335 -0.3394404068 15.6854814212 23 # ORCA AIMD Position Step 1357, t=1357.00 fs, E_Pot=-756.29859337 Hartree Al 2.0386715157 0.7454186530 -2.3517489256 O 1.8830573523 2.6893814802 -2.0701405192 H 2.4868764297 3.4417895310 -1.8235040872 H 1.0241325191 2.8437074064 -1.6104300382 O 3.9748427165 0.9873725308 -2.8912368086 H 4.1030113792 1.2699954245 -3.8232221510 H 4.8105486414 1.1806238193 -2.4288284278 O 0.4474566911 0.4434907060 -1.7427427284 H -0.5143587314 0.5345550535 -1.8695842092 H -20.4898372642 1.2053036200 15.9522576272 O 2.1957272527 -1.0625307604 -3.0898091362 H 2.9615513302 -1.6071119181 -3.3677522170 H 1.4613302049 -1.6612226760 -2.8308372531 O 1.7921610593 1.2745793495 -4.3225421373 H 1.4944721012 0.5821456651 -4.9577077152 H 1.3106430536 2.0962186629 -4.5824790793 O 2.7102628997 0.4010711170 -0.5475741472 H 3.4906177449 -0.0473951938 -0.1789327467 H 1.9410458283 0.1947338132 0.0313573868 N -20.1513130283 0.5404980589 15.2523238660 H -20.9706343830 0.3502394695 14.6051113733 H -19.3849044163 1.0074849690 14.7038410614 H -19.8274476483 -0.3368480743 15.6955198263 23 # ORCA AIMD Position Step 1358, t=1358.00 fs, E_Pot=-756.29847748 Hartree Al 2.0420566540 0.7459797820 -2.3526480198 O 1.8908234141 2.6901259315 -2.0741017593 H 2.4863821480 3.4370018357 -1.8198058973 H 1.0344837983 2.8423143365 -1.6089787776 O 3.9754179452 0.9861791211 -2.8934482245 H 4.1069561680 1.2706582880 -3.8249888993 H 4.8152064388 1.1796988991 -2.4259433605 O 0.4520908461 0.4447261339 -1.7445372355 H -0.5109612508 0.5272413434 -1.8665766041 H -20.4737357522 1.2033163355 15.9541703423 O 2.2021255506 -1.0628571071 -3.0943528350 H 2.9626739702 -1.6086136151 -3.3742090951 H 1.4634551994 -1.6601508895 -2.8351739338 O 1.7966212023 1.2747749581 -4.3247348365 H 1.4979924540 0.5808791914 -4.9553733076 H 1.3191228739 2.0965399146 -4.5935850292 O 2.7162143003 0.4014091031 -0.5485106848 H 3.5005760507 -0.0403117787 -0.1785738009 H 1.9414643065 0.1931556082 0.0267992670 N -20.1324136411 0.5399338466 15.2693491704 H -20.9225669685 0.3437178314 14.6194336142 H -19.3890006184 1.0175998713 14.7254186990 H -19.8139792698 -0.3352819501 15.7061060925 23 # ORCA AIMD Position Step 1359, t=1359.00 fs, E_Pot=-756.29775895 Hartree Al 2.0453977934 0.7465894062 -2.3536565856 O 1.8985647536 2.6910807056 -2.0779039949 H 2.4857050010 3.4295625795 -1.8171804721 H 1.0446963107 2.8410729479 -1.6077747923 O 3.9758571479 0.9850135445 -2.8957386548 H 4.1108453904 1.2714467073 -3.8273925618 H 4.8198639837 1.1784932243 -2.4213055815 O 0.4567391440 0.4460307107 -1.7463519102 H -0.5041402206 0.5195221191 -1.8640739176 H -20.4608307997 1.2070310108 15.9658977852 O 2.2084511577 -1.0631772330 -3.0988118058 H 2.9658864211 -1.6113866706 -3.3809912702 H 1.4650371824 -1.6588680875 -2.8394795281 O 1.8009736764 1.2749473718 -4.3269238082 H 1.5017473751 0.5793428178 -4.9527665993 H 1.3291060911 2.0961342228 -4.6030944491 O 2.7220295006 0.4017946190 -0.5495523238 H 3.5133669762 -0.0347855008 -0.1767269087 H 1.9413260305 0.1915886331 0.0220138690 N -20.1137007069 0.5393944110 15.2855412781 H -20.8740662149 0.3357513872 14.6337984691 H -19.3905412991 1.0256845170 14.7469356365 H -19.7980730190 -0.3362889007 15.7185931142 23 # ORCA AIMD Position Step 1360, t=1360.00 fs, E_Pot=-756.29699169 Hartree Al 2.0487141525 0.7472420528 -2.3547838841 O 1.9061100676 2.6920662336 -2.0815902859 H 2.4877656294 3.4225716928 -1.8147338484 H 1.0544763024 2.8398084620 -1.6069748816 O 3.9763384200 0.9839201759 -2.8980390608 H 4.1146553388 1.2722321943 -3.8299335502 H 4.8219752582 1.1764595491 -2.4165190758 O 0.4614961094 0.4473943800 -1.7481707361 H -0.4954017702 0.5115478514 -1.8622546585 H -20.4516128784 1.2154585093 15.9870869765 O 2.2146260344 -1.0635162029 -3.1031597640 H 2.9713245480 -1.6155058914 -3.3881152739 H 1.4670157175 -1.6567863726 -2.8440958934 O 1.8052452366 1.2750968838 -4.3290780197 H 1.5055424095 0.5770234069 -4.9503747520 H 1.3403283189 2.0954459242 -4.6110468704 O 2.7277420542 0.4021729920 -0.5506384142 H 3.5270820331 -0.0299919622 -0.1739551460 H 1.9418601675 0.1900885317 0.0165491104 N -20.0950681019 0.5389186439 15.3013592644 H -20.8317190640 0.3251861245 14.6439318396 H -19.3847726414 1.0335772732 14.7661022377 H -19.7786987341 -0.3401070558 15.7336723487 23 # ORCA AIMD Position Step 1361, t=1361.00 fs, E_Pot=-756.29696235 Hartree Al 2.0520287766 0.7479323749 -2.3560401343 O 1.9133195339 2.6929287861 -2.0852024418 H 2.4949545388 3.4186273565 -1.8116407986 H 1.0635659953 2.8384359154 -1.6066899244 O 3.9769791186 0.9829302722 -2.9003122408 H 4.1183840965 1.2728750616 -3.8320477466 H 4.8199343176 1.1732760263 -2.4127375753 O 0.4665075733 0.4488051623 -1.7499721501 H -0.4871421929 0.5034935313 -1.8613764744 H -20.4449463450 1.2247645666 16.0140891353 O 2.2206533918 -1.0639231298 -3.1074010471 H 2.9781290833 -1.6203680587 -3.3952254500 H 1.4700280038 -1.6536256661 -2.8492558195 O 1.8094752550 1.2751829305 -4.3311635467 H 1.5092391830 0.5736854530 -4.9485103317 H 1.3522611613 2.0952985343 -4.6176975719 O 2.7334388358 0.4024783568 -0.5517074155 H 3.5392860709 -0.0248548036 -0.1710883462 H 1.9439712777 0.1886385652 0.0102112859 N -20.0764863485 0.5386574687 15.3173583127 H -20.7999384745 0.3113548660 14.6471165371 H -19.3689148066 1.0423722063 14.7818782345 H -19.7555825122 -0.3454287877 15.7511937629 23 # ORCA AIMD Position Step 1362, t=1362.00 fs, E_Pot=-756.29749441 Hartree Al 2.0553633173 0.7486558549 -2.3574357686 O 1.9201558778 2.6936323583 -2.0887452740 H 2.5078781575 3.4183306249 -1.8076946877 H 1.0718044981 2.8369902148 -1.6069751646 O 3.9777952048 0.9820500537 -2.9025618780 H 4.1220570967 1.2732887411 -3.8333546636 H 4.8137161289 1.1689758150 -2.4102521758 O 0.4718889660 0.4502539950 -1.7517363790 H -0.4813822546 0.4954683387 -1.8616385394 H -20.4389860464 1.2303644160 16.0420672821 O 2.2266014684 -1.0644426419 -3.1115626329 H 2.9849002192 -1.6249917191 -3.4017577942 H 1.4741686126 -1.6495673207 -2.8549995258 O 1.8136973481 1.2751388127 -4.3331572924 H 1.5128041717 0.5695123999 -4.9472058468 H 1.3643195818 2.0965188831 -4.6233939166 O 2.7392065919 0.4026705781 -0.5527341625 H 3.5481116062 -0.0186063112 -0.1687561878 H 1.9479526253 0.1871102071 0.0032094676 N -20.0580329136 0.5387700097 15.3338077083 H -20.7786503453 0.2948146524 14.6442861488 H -19.3433912846 1.0515492766 14.7952285046 H -19.7291470126 -0.3499174143 15.7703514551 23 # ORCA AIMD Position Step 1363, t=1363.00 fs, E_Pot=-756.29765999 Hartree Al 2.0587377635 0.7494101819 -2.3589822313 O 1.9267044074 2.6942807198 -2.0921738593 H 2.5250137748 3.4199243242 -1.8035084067 H 1.0791849425 2.8356285266 -1.6078432868 O 3.9786992375 0.9812578004 -2.9048266218 H 4.1257415643 1.2734865606 -3.8338252185 H 4.8049051080 1.1639388295 -2.4084227549 O 0.4776525696 0.4517361688 -1.7534513790 H -0.4786272422 0.4874798187 -1.8630694558 H -20.4320837255 1.2288021932 16.0669463642 O 2.2325622776 -1.0650880533 -3.1156782313 H 2.9903764351 -1.6284886601 -3.4071992404 H 1.4789939621 -1.6452098503 -2.8611800434 O 1.8179265862 1.2749010230 -4.3350547390 H 1.5162949947 0.5650658426 -4.9462560334 H 1.3760986754 2.0995114157 -4.6284200301 O 2.7450899267 0.4027554301 -0.5537477048 H 3.5529890412 -0.0111230129 -0.1670777082 H 1.9534499817 0.1852765703 -0.0038736012 N -20.0398374593 0.5393359641 15.3505706228 H -20.7637560471 0.2773705767 14.6397995865 H -19.3114186226 1.0591709873 14.8087116360 H -19.7002609285 -0.3510901596 15.7900851908 23 # ORCA AIMD Position Step 1364, t=1364.00 fs, E_Pot=-756.29733384 Hartree Al 2.0621737301 0.7501955722 -2.3606933817 O 1.9331246327 2.6950519929 -2.0954161413 H 2.5435632998 3.4203721893 -1.8001711961 H 1.0858550208 2.8345993831 -1.6092796918 O 3.9795352769 0.9805112076 -2.9071629397 H 4.1295593083 1.2735878443 -3.8337865671 H 4.7961272740 1.1587546481 -2.4059639894 O 0.4836911360 0.4532501237 -1.7551148950 H -0.4775613991 0.4794622283 -1.8655056686 H -20.4233159787 1.2186575071 16.0864434285 O 2.2386074389 -1.0658302624 -3.1197726432 H 2.9939867912 -1.6304581099 -3.4113060627 H 1.4837427787 -1.6413597522 -2.8675461673 O 1.8221575174 1.2744381277 -4.3368681768 H 1.5197942627 0.5610797887 -4.9453775921 H 1.3875236196 2.1040066324 -4.6328895951 O 2.7510705857 0.4027844268 -0.5548265056 H 3.5548469155 -0.0029739689 -0.1655740155 H 1.9596608434 0.1828720129 -0.0102637725 N -20.0219790014 0.5403291425 15.3672715982 H -20.7498043987 0.2612955707 14.6390811232 H -19.2773480563 1.0629808273 14.8252461824 H -19.6698998529 -0.3471784511 15.8095098452 23 # ORCA AIMD Position Step 1365, t=1365.00 fs, E_Pot=-756.29731957 Hartree Al 2.0656927935 0.7510135039 -2.3625841421 O 1.9395671177 2.6960992611 -2.0984089362 H 2.5608178410 3.4169793210 -1.7986573059 H 1.0920857590 2.8341911997 -1.6112648813 O 3.9801501990 0.9797650573 -2.9096124329 H 4.1336851772 1.2737854463 -3.8337905826 H 4.7899269595 1.1539773446 -2.4016033731 O 0.4898305932 0.4547942650 -1.7567307285 H -0.4758337925 0.4713459731 -1.8686754138 H -20.4127183022 1.2007302491 16.1003848278 O 2.2447484518 -1.0666065191 -3.1238475103 H 2.9960938935 -1.6311645219 -3.4142017961 H 1.4877342731 -1.6387054873 -2.8738774121 O 1.8263716217 1.2737641289 -4.3386147776 H 1.5233231297 0.5581825097 -4.9444110540 H 1.3988185444 2.1091300164 -4.6367372188 O 2.7570666646 0.4028357825 -0.5560715814 H 3.5557484071 0.0047938743 -0.1633215577 H 1.9657187320 0.1796900141 -0.0152810579 N -20.0044307734 0.5416225571 15.3835022575 H -20.7323930650 0.2484698609 14.6463409956 H -19.2450291068 1.0614958488 14.8469750068 H -19.6388883096 -0.3376158204 15.8281765161 23 # ORCA AIMD Position Step 1366, t=1366.00 fs, E_Pot=-756.29809518 Hartree Al 2.0693123609 0.7518646792 -2.3646677254 O 1.9461101172 2.6974821389 -2.1011231143 H 2.5751668818 3.4085131141 -1.7993908661 H 1.0981954014 2.8346901341 -1.6137789223 O 3.9804729704 0.9789922235 -2.9121661427 H 4.1383196547 1.2742773318 -3.8343745407 H 4.7875362887 1.1498746165 -2.3948721230 O 0.4959109336 0.4563636244 -1.7583022043 H -0.4713327828 0.4631215847 -1.8723246679 H -20.4013313081 1.1778434160 16.1106287270 O 2.2509195863 -1.0673428934 -3.1278757512 H 2.9978490764 -1.6314368722 -3.4163194254 H 1.4907203249 -1.6375541674 -2.8800907031 O 1.8305495736 1.2729294406 -4.3403012454 H 1.5267859731 0.5566904243 -4.9434550916 H 1.4103122707 2.1137616974 -4.6398113788 O 2.7629610180 0.4029814311 -0.5575645829 H 3.5579976099 0.0110907171 -0.1593534339 H 1.9710756723 0.1756784777 -0.0185913299 N -19.9870717888 0.5430067098 15.3989295729 H -20.7092386002 0.2399025088 14.6634826774 H -19.2168649883 1.0545953698 14.8746646678 H -19.6077602998 -0.3232023706 15.8461739183 23 # ORCA AIMD Position Step 1367, t=1367.00 fs, E_Pot=-756.29906513 Hartree Al 2.0730479858 0.7527473385 -2.3669542031 O 1.9527315989 2.6991423800 -2.1035767494 H 2.5865831485 3.3956078147 -1.8020455396 H 1.1044591820 2.8363621406 -1.6167806075 O 3.9805558951 0.9781971744 -2.9147545507 H 4.1436394855 1.2751783102 -3.8357777428 H 4.7882534557 1.1463099239 -2.3865368049 O 0.5018510092 0.4579507587 -1.7598249431 H -0.4632741689 0.4548255893 -1.8763294790 H -20.3910084224 1.1542265839 16.1205764233 O 2.2569980432 -1.0679825804 -3.1318100090 H 3.0006772364 -1.6323004792 -3.4182003178 H 1.4930341766 -1.6377364477 -2.8862872504 O 1.8346822569 1.2719962008 -4.3419139391 H 1.5299698087 0.5565419393 -4.9428681285 H 1.4222277727 2.1170035531 -4.6420155246 O 2.7686560948 0.4032492076 -0.5593254472 H 3.5629707665 0.0153428140 -0.1531987908 H 1.9757543786 0.1709886283 -0.0203461880 N -19.9697222856 0.5442285435 15.4133647742 H -20.6804429917 0.2354999268 14.6897496595 H -19.1933934566 1.0436898685 14.9075320657 H -19.5767162511 -0.3059654381 15.8640959434 23 # ORCA AIMD Position Step 1368, t=1368.00 fs, E_Pot=-756.29917631 Hartree Al 2.0769125305 0.7536566253 -2.3694495412 O 1.9593193341 2.7009176776 -2.1058360382 H 2.5966003391 3.3805682222 -1.8055867529 H 1.1110370103 2.8394426364 -1.6201790065 O 3.9805463704 0.9774113842 -2.9172762406 H 4.1497477194 1.2764681255 -3.8378095616 H 4.7899519744 1.1428617674 -2.3783018665 O 0.5076749561 0.4595499320 -1.7612863376 H -0.4525306869 0.4464937921 -1.8807414442 H -20.3837314992 1.1342247066 16.1339352721 O 2.2628589935 -1.0685086672 -3.1356051686 H 3.0056102462 -1.6344867402 -3.4202352579 H 1.4954390580 -1.6387406077 -2.8926961010 O 1.8387791768 1.2710102711 -4.3434203720 H 1.5325994749 0.5573826554 -4.9431622886 H 1.4345346453 2.1185389395 -4.6434144270 O 2.7741261074 0.4036051630 -0.5612946718 H 3.5703994492 0.0178093352 -0.1452395086 H 1.9802921275 0.1659441220 -0.0211154815 N -19.9521810546 0.5450655221 15.4268632553 H -20.6484316657 0.2339742901 14.7217437042 H -19.1732524176 1.0315591074 14.9434038111 H -19.5457232928 -0.2886465668 15.8828511392 23 # ORCA AIMD Position Step 1369, t=1369.00 fs, E_Pot=-756.29817007 Hartree Al 2.0809164163 0.7545863038 -2.3721574946 O 1.9657172364 2.7025931497 -2.1079985223 H 2.6076917690 3.3665580769 -1.8085875679 H 1.1179492489 2.8441397868 -1.6238188364 O 3.9806135680 0.9766767414 -2.9196461521 H 4.1566372430 1.2779930201 -3.8399141995 H 4.7902918978 1.1390736426 -2.3720051473 O 0.5134940553 0.4611597257 -1.7626687101 H -0.4412440366 0.4381242181 -1.8857595644 H -20.3804691858 1.1205603648 16.1528128594 O 2.2684369691 -1.0689528436 -3.1392419492 H 3.0127530232 -1.6380264929 -3.4224592879 H 1.4987616357 -1.6399969114 -2.8995515942 O 1.8428676656 1.2699797818 -4.3447812306 H 1.5344392946 0.5587880473 -4.9448049608 H 1.4469252229 2.1187394468 -4.6442562417 O 2.7794272955 0.4039678631 -0.5633534283 H 3.5785964220 0.0194429278 -0.1366295718 H 1.9854266883 0.1609477817 -0.0216522449 N -19.9342715080 0.5454203065 15.4398334794 H -20.6175547750 0.2329511430 14.7538735791 H -19.1536000728 1.0218648662 14.9791974361 H -19.5147661740 -0.2739029271 15.9033224655 23 # ORCA AIMD Position Step 1370, t=1370.00 fs, E_Pot=-756.29712045 Hartree Al 2.0850637714 0.7555294506 -2.3750796546 O 1.9718042517 2.7039886729 -2.1101578592 H 2.6220362699 3.3562339545 -1.8098031266 H 1.1250839862 2.8506324223 -1.6274745610 O 3.9808788993 0.9760284578 -2.9218309542 H 4.1641956844 1.2795242173 -3.8414005842 H 4.7878213971 1.1346615465 -2.3688309332 O 0.5194428404 0.4627843344 -1.7639570523 H -0.4317263570 0.4296613066 -1.8916226580 H -20.3803675124 1.1133190447 16.1764194785 O 2.2737540136 -1.0693819151 -3.1427355945 H 3.0212418698 -1.6422084071 -3.4245404314 H 1.5035133208 -1.6411472894 -2.9069739258 O 1.8469818718 1.2688708481 -4.3459667298 H 1.5353841200 0.5604945773 -4.9480293405 H 1.4589176763 2.1184943819 -4.6449061647 O 2.7846614671 0.4042455288 -0.5653710952 H 3.5854507735 0.0214045324 -0.1288032954 H 1.9917034022 0.1563654697 -0.0226259667 N -19.9158899835 0.5453585013 15.4529867423 H -20.5927185301 0.2296020433 14.7798770137 H -19.1312922441 1.0182092764 15.0118229203 H -19.4841347643 -0.2635087118 15.9259764685 23 # ORCA AIMD Position Step 1371, t=1371.00 fs, E_Pot=-756.29716067 Hartree Al 2.0893583486 0.7564801613 -2.3782174305 O 1.9775724471 2.7050443877 -2.1123598642 H 2.6401073817 3.3503836273 -1.8088009508 H 1.1322702590 2.8590664356 -1.6308881519 O 3.9813768506 0.9754838189 -2.9238565354 H 4.1722343474 1.2808444144 -3.8417406991 H 4.7825588292 1.1296109697 -2.3688651350 O 0.5255907754 0.4644265550 -1.7651399105 H -0.4253261281 0.4210417086 -1.8984766022 H -20.3810019569 1.1104498614 16.2014881793 O 2.2788987594 -1.0698670338 -3.1461237705 H 3.0296949521 -1.6459100778 -3.4259615459 H 1.5096924295 -1.6421861885 -2.9149162315 O 1.8511442524 1.2676254616 -4.3469712855 H 1.5355123391 0.5625379297 -4.9527238771 H 1.4700455189 2.1187916765 -4.6456986851 O 2.7899197866 0.4043718517 -0.5672530643 H 3.5894795215 0.0245615433 -0.1229205445 H 1.9992210150 0.1524475356 -0.0244212413 N -19.8970470080 0.5450308744 15.4670224649 H -20.5766660644 0.2220265640 14.7957189070 H -19.1048113733 1.0228074191 15.0393591000 H -19.4546302202 -0.2578262464 15.9505342068 23 # ORCA AIMD Position Step 1372, t=1372.00 fs, E_Pot=-756.29772330 Hartree Al 2.0937946984 0.7574327169 -2.3815682940 O 1.9831454181 2.7058427594 -2.1145838458 H 2.6601997325 3.3476125525 -1.8061632234 H 1.1393745177 2.8695122028 -1.6338360912 O 3.9820506236 0.9750385910 -2.9257941883 H 4.1805400242 1.2818277421 -3.8408034796 H 4.7760001922 1.1241601165 -2.3710529499 O 0.5318893022 0.4660832012 -1.7662178057 H -0.4215678057 0.4122663063 -1.9062460084 H -20.3794938815 1.1091993558 16.2240049223 O 2.2839809855 -1.0704525642 -3.1494472398 H 3.0368827331 -1.6481058816 -3.4262781434 H 1.5167688966 -1.6434470442 -2.9231634597 O 1.8553514609 1.2661937449 -4.3478199934 H 1.5350594247 0.5652123878 -4.9584719255 H 1.4800510926 2.1202612002 -4.6467854471 O 2.7952448183 0.4043276254 -0.5689687768 H 3.5904859743 0.0291810875 -0.1194730354 H 2.0075073074 0.1492832878 -0.0270590645 N -19.8778810376 0.5445571433 15.4822732958 H -20.5678101753 0.2104546003 14.8018612255 H -19.0755415876 1.0356023883 15.0617201787 H -19.4274222494 -0.2559384394 15.9760007804 23 # ORCA AIMD Position Step 1373, t=1373.00 fs, E_Pot=-756.29759927 Hartree Al 2.0983600501 0.7583820404 -2.3851263771 O 1.9887165872 2.7065501201 -2.1167609118 H 2.6793095357 3.3453206379 -1.8031065758 H 1.1464491315 2.8819054921 -1.6362380522 O 3.9827849021 0.9746705616 -2.9277296728 H 4.1889302152 1.2824923549 -3.8389821241 H 4.7705579939 1.1186861024 -2.3735873713 O 0.5381928692 0.4677424326 -1.7672033153 H -0.4184542183 0.4034483424 -1.9146390130 H -20.3736229338 1.1073791468 16.2408918987 O 2.2890816829 -1.0711395442 -3.1527321919 H 3.0423069845 -1.6483072843 -3.4253378365 H 1.5239429908 -1.6454100013 -2.9314167050 O 1.8595740414 1.2645661015 -4.3485646720 H 1.5343349194 0.5688727937 -4.9647234298 H 1.4890079676 2.1228510943 -4.6480335331 O 2.8006149646 0.4041441617 -0.5705582442 H 3.5897092209 0.0348581826 -0.1181438416 H 2.0156474239 0.1468216042 -0.0302579734 N -19.8585808873 0.5439754673 15.4986270629 H -20.5608557979 0.1971073168 14.8027206329 H -19.0473518905 1.0543944188 15.0803964599 H -19.4036695294 -0.2562066221 16.0009879593 23 # ORCA AIMD Position Step 1374, t=1374.00 fs, E_Pot=-756.29699077 Hartree Al 2.1030412163 0.7593231008 -2.3888853873 O 1.9944567580 2.7073303161 -2.1188134787 H 2.6946666439 3.3411246907 -1.8008297013 H 1.1537465672 2.8960308408 -1.6382014186 O 3.9834711765 0.9743539267 -2.9297250658 H 4.1972834207 1.2829694556 -3.8370279994 H 4.7684733991 1.1135002134 -2.3747004122 O 0.5443379373 0.4693887964 -1.7681142871 H -0.4136164099 0.3947644605 -1.9232911570 H -20.3624116873 1.1039301063 16.2508245917 O 2.2942219695 -1.0718908280 -3.1559827141 H 3.0464217503 -1.6467356725 -3.4233432753 H 1.5304821015 -1.6484672661 -2.9394068573 O 1.8637678281 1.2627817621 -4.3492701153 H 1.5336204884 0.5737297598 -4.9709906892 H 1.4972927162 2.1258842638 -4.6490601916 O 2.8059556081 0.4038873415 -0.5721119716 H 3.5893901052 0.0407139031 -0.1179729786 H 2.0226019014 0.1449334845 -0.0336113387 N -19.8392794848 0.5432712296 15.5157225226 H -20.5497406684 0.1848344270 14.8038493303 H -19.0246957920 1.0759525924 15.0974908665 H -19.3840881439 -0.2569876682 16.0242047755 23 # ORCA AIMD Position Step 1375, t=1375.00 fs, E_Pot=-756.29700838 Hartree Al 2.1078240166 0.7602492456 -2.3928366858 O 2.0004440238 2.7082819969 -2.1206861693 H 2.7048863979 3.3338555806 -1.8000260042 H 1.1616528644 2.9115118480 -1.6400078891 O 3.9840825074 0.9740760853 -2.9317806572 H 4.2055256271 1.2834304783 -3.8357729966 H 4.7706470468 1.1086638643 -2.3735500582 O 0.5502212307 0.4710091181 -1.7689652555 H -0.4055345779 0.3863756545 -1.9319285921 H -20.3463377894 1.0990893295 16.2544562565 O 2.2993505903 -1.0726515318 -3.1591785873 H 3.0504694679 -1.6442116894 -3.4207785110 H 1.5360595199 -1.6526907594 -2.9469876230 O 1.8678889993 1.2609160908 -4.3499953220 H 1.5330897003 0.5796865813 -4.9770015922 H 1.5054061480 2.1284251154 -4.6493734505 O 2.8111703299 0.4036265730 -0.5737278111 H 3.5918513480 0.0457930108 -0.1178228429 H 2.0276046911 0.1435117471 -0.0368155963 N -19.8200148861 0.5424085918 15.5331371577 H -20.5300346200 0.1759155605 14.8095871497 H -19.0108467166 1.0971675056 15.1148097596 H -19.3686941690 -0.2571928072 16.0448396364 23 # ORCA AIMD Position Step 1376, t=1376.00 fs, E_Pot=-756.29799384 Hartree Al 2.1126931503 0.7611519935 -2.3969676231 O 2.0066362538 2.7094114012 -2.1223625735 H 2.7104602639 3.3239055200 -1.8006645854 H 1.1705297535 2.9278555324 -1.6420365856 O 3.9847086530 0.9738477700 -2.9338287500 H 4.2135833339 1.2839902273 -3.8357955462 H 4.7761260831 1.1039367237 -2.3706378467 O 0.5558393874 0.4725980739 -1.7697559622 H -0.3943173782 0.3783215327 -1.9405111895 H -20.3272728456 1.0942587299 16.2542076657 O 2.3043625777 -1.0733761424 -3.1622830951 H 3.0559599905 -1.6417838563 -3.4182074423 H 1.5408934586 -1.6577578424 -2.9541713548 O 1.8719046048 1.2590524305 -4.3507783049 H 1.5327824600 0.5863256512 -4.9827349701 H 1.5137659310 2.1297522826 -4.6485468771 O 2.8161868877 0.4034000661 -0.5754605723 H 3.5983712124 0.0495486615 -0.1169835162 H 2.0304779453 0.1425439345 -0.0398332036 N -19.8007557398 0.5413428086 15.5504797594 H -20.4998564013 0.1715302755 14.8220771512 H -19.0070025028 1.1157829283 15.1333651534 H -19.3567557108 -0.2565252003 16.0627350966 23 # ORCA AIMD Position Step 1377, t=1377.00 fs, E_Pot=-756.29911380 Hartree Al 2.1176260088 0.7620184781 -2.4012568184 O 2.0128913205 2.7106393279 -2.1238739399 H 2.7136625475 3.3130927672 -1.8020118308 H 1.1804620306 2.9445006939 -1.6446010081 O 3.9855260077 0.9737010452 -2.9357717872 H 4.2213150395 1.2846099686 -3.8371410498 H 4.7826182927 1.0989087625 -2.3674750744 O 0.5612858292 0.4741604017 -1.7704763778 H -0.3815312024 0.3705101096 -1.9492206283 H -20.3080955792 1.0915762626 16.2536761413 O 2.3091540190 -1.0740537212 -3.1652629591 H 3.0639444896 -1.6402067695 -3.4160269730 H 1.5455856107 -1.6630817256 -2.9610621981 O 1.8758009482 1.2572536799 -4.3516314772 H 1.5326350502 0.5929946883 -4.9883609657 H 1.5225318586 2.1297389321 -4.6463720658 O 2.8209992421 0.4031960659 -0.5772926151 H 3.6084566225 0.0521287532 -0.1155970355 H 2.0316886366 0.1421288916 -0.0429196236 N -19.7814408450 0.5400370518 15.5674639433 H -20.4600926802 0.1715607417 14.8409349549 H -19.0119224671 1.1308354724 15.1531499680 H -19.3468455659 -0.2555262775 16.0784496332 23 # ORCA AIMD Position Step 1378, t=1378.00 fs, E_Pot=-756.29934574 Hartree Al 2.1225992553 0.7628346151 -2.4056800054 O 2.0190251852 2.7118376037 -2.1252868629 H 2.7177831005 3.3039485174 -1.8029289838 H 1.1911793744 2.9609373732 -1.6478686656 O 3.9867246215 0.9736764758 -2.9375371927 H 4.2285015088 1.2850946199 -3.8393273265 H 4.7876757070 1.0931973067 -2.3657291674 O 0.5667061844 0.4757102915 -1.7711070617 H -0.3695307104 0.3627166983 -1.9584100437 H -20.2918043693 1.0930003945 16.2564148008 O 2.3136789774 -1.0747174899 -3.1681065668 H 3.0744672164 -1.6395426158 -3.4142808787 H 1.5508298590 -1.6680633621 -2.9677877308 O 1.8795835499 1.2555409524 -4.3525487535 H 1.5325557059 0.5990412568 -4.9940848794 H 1.5315858476 2.1289323717 -4.6428950163 O 2.8256681835 0.4029635191 -0.5791506991 H 3.6201010415 0.0542623602 -0.1145339348 H 2.0321446054 0.1424156932 -0.0464904884 N -19.7620086032 0.5384956095 15.5840203591 H -20.4142247613 0.1745496376 14.8632317648 H -19.0221077012 1.1428387564 15.1731810371 H -19.3370895821 -0.2552667603 16.0930866734 23 # ORCA AIMD Position Step 1379, t=1379.00 fs, E_Pot=-756.29856241 Hartree Al 2.1275919058 0.7635875250 -2.4102145106 O 2.0249069256 2.7129004307 -2.1266701786 H 2.7256791924 3.2985341659 -1.8024685181 H 1.2020683887 2.9767725100 -1.6518079278 O 3.9884389020 0.9738078340 -2.9391121952 H 4.2348786508 1.2851656782 -3.8415953759 H 4.7897804776 1.0866055773 -2.3664314072 O 0.5722228932 0.4772623998 -1.7716323954 H -0.3602157990 0.3547236201 -1.9683911982 H -20.2802780682 1.0991090052 16.2644001429 O 2.3179781732 -1.0754317149 -3.1708310273 H 3.0865100378 -1.6391326725 -3.4126714126 H 1.5570730285 -1.6723483756 -2.9744055155 O 1.8832704453 1.2538921104 -4.3535199362 H 1.5325131808 0.6040236330 -4.9999821152 H 1.5406054153 2.1283464833 -4.6383629894 O 2.8302862501 0.4026446623 -0.5809535668 H 3.6307967688 0.0568224653 -0.1148618096 H 2.0328090559 0.1435118597 -0.0509032234 N -19.7424356242 0.5368108160 15.6003976114 H -20.3677831883 0.1778722031 14.8838851178 H -19.0324482972 1.1536314934 15.1917809226 H -19.3255494997 -0.2568209618 16.1079426635 23 # ORCA AIMD Position Step 1380, t=1380.00 fs, E_Pot=-756.29770903 Hartree Al 2.1325880495 0.7642657178 -2.4148405231 O 2.0305427703 2.7138163274 -2.1280536854 H 2.7382807190 3.2972858334 -1.8004947256 H 1.2123331448 2.9917610689 -1.6562214189 O 3.9907063137 0.9741117341 -2.9405467120 H 4.2402224637 1.2845780510 -3.8432745880 H 4.7889087119 1.0791670547 -2.3695584545 O 0.5778643081 0.4788218008 -1.7720520602 H -0.3539603040 0.3464692159 -1.9792190680 H -20.2734868862 1.1084192117 16.2771778677 O 2.3221593914 -1.0762600680 -3.1734728689 H 3.0984925417 -1.6379669610 -3.4107420066 H 1.5643297749 -1.6759591386 -2.9808621362 O 1.8868798225 1.2522608257 -4.3545442930 H 1.5325779448 0.6078316406 -5.0059140623 H 1.5492229468 2.1290350596 -4.6330974266 O 2.8349300610 0.4022065507 -0.5826606984 H 3.6386261960 0.0603906573 -0.1172653406 H 2.0343652727 0.1454131098 -0.0562820177 N -19.7227744030 0.5351686385 15.6170958355 H -20.3267348249 0.1785176396 14.8972399536 H -19.0376382179 1.1655735156 15.2072598165 H -19.3106770251 -0.2606418307 16.1240305186 23 # ORCA AIMD Position Step 1381, t=1381.00 fs, E_Pot=-756.29762976 Hartree Al 2.1375721922 0.7648599944 -2.4195391624 O 2.0360842921 2.7146865678 -2.1294072250 H 2.7541028512 3.2987455476 -1.7978676755 H 1.2212849293 3.0057509308 -1.6608763273 O 3.9934608161 0.9745828199 -2.9419318099 H 4.2444368571 1.2832308599 -3.8441052581 H 4.7865313862 1.0711087866 -2.3740304557 O 0.5835484044 0.4803780100 -1.7723864957 H -0.3494001495 0.3381308200 -1.9905930796 H -20.2697634892 1.1178746806 16.2924064676 O 2.3263482207 -1.0772340639 -3.1760702363 H 3.1089971359 -1.6352052025 -3.4081174828 H 1.5721900945 -1.6792660611 -2.9869985320 O 1.8904176047 1.2506095633 -4.3556371887 H 1.5329046853 0.6106700176 -5.0115557087 H 1.5572027368 2.1315910597 -4.6273476526 O 2.8396260500 0.4016596013 -0.5842995590 H 3.6429748554 0.0649933700 -0.1216794294 H 2.0370015245 0.1479659059 -0.0624227569 N -19.7031815469 0.5337823120 15.6345555934 H -20.2947729215 0.1745902446 14.9000747723 H -19.0340809677 1.1800835578 15.2188840579 H -19.2916630001 -0.2661620206 16.1417028089 23 # ORCA AIMD Position Step 1382, t=1382.00 fs, E_Pot=-756.29777776 Hartree Al 2.1425270340 0.7653638429 -2.4242905051 O 2.0417478010 2.7156748621 -2.1306582823 H 2.7701881324 3.3004316611 -1.7960016636 H 1.2286092716 3.0185800060 -1.6656478922 O 3.9965628357 0.9751964972 -2.9433639508 H 4.2476080868 1.2812183616 -3.8443715154 H 4.7850515750 1.0627557431 -2.3781277133 O 0.5891318553 0.4819084348 -1.7726698384 H -0.3442682540 0.3300635079 -2.0019692312 H -20.2667990331 1.1241109960 16.3072554763 O 2.3306352856 -1.0783377646 -3.1786465515 H 3.1173586632 -1.6305816384 -3.4046827610 H 1.5800147928 -1.6828140353 -2.9926007675 O 1.8938726618 1.2489391239 -4.3568257559 H 1.5336637282 0.6129201919 -5.0165249038 H 1.5645461130 2.1358209181 -4.6212098939 O 2.8443369640 0.4010589692 -0.5859664016 H 3.6447048455 0.0700633615 -0.1272243195 H 2.0404032421 0.1508836537 -0.0688151544 N -19.6839006953 0.5328093442 15.6528189704 H -20.2713101203 0.1665526554 14.8941234489 H -19.0212309969 1.1963551263 15.2275710444 H -19.2685365251 -0.2718623308 16.1605774724 23 # ORCA AIMD Position Step 1383, t=1383.00 fs, E_Pot=-756.29729112 Hartree Al 2.1474327670 0.7657723813 -2.4290735979 O 2.0477103832 2.7169312247 -2.1317311103 H 2.7836844787 3.3001046686 -1.7961608746 H 1.2344754846 3.0300291923 -1.6706066127 O 3.9998665803 0.9759207101 -2.9449027802 H 4.2500082381 1.2787979408 -3.8447900751 H 4.7867381133 1.0543779498 -2.3802817545 O 0.5944923738 0.4833923218 -1.7729364376 H -0.3365787930 0.3226109766 -2.0128258059 H -20.2626059120 1.1245906606 16.3196033223 O 2.3350418188 -1.0795150488 -3.1812040015 H 3.1239293930 -1.6245439577 -3.4006232381 H 1.5872461417 -1.6870762041 -2.9974855139 O 1.8972252560 1.2472949779 -4.3581368623 H 1.5349462692 0.6149576509 -5.0205657997 H 1.5714708860 2.1408215177 -4.6146483413 O 2.8489764848 0.4004879816 -0.5878014106 H 3.6457756001 0.0746338592 -0.1324498727 H 2.0439344090 0.1538201946 -0.0747994234 N -19.6651545776 0.5323223701 15.6715072130 H -20.2523525385 0.1568131285 14.8852623451 H -19.0012994829 1.2114995027 15.2356744155 H -19.2419992761 -0.2757337522 16.1797859439 23 # ORCA AIMD Position Step 1384, t=1384.00 fs, E_Pot=-756.29652656 Hartree Al 2.1522748415 0.7660815501 -2.4338695523 O 2.0540450714 2.7185366738 -2.1325813352 H 2.7930349766 3.2966678108 -1.7989572084 H 1.2394279182 3.0398183115 -1.6759769425 O 4.0032993262 0.9767288775 -2.9465380517 H 4.2520281928 1.2762876108 -3.8461935124 H 4.7925590073 1.0460935539 -2.3799354925 O 0.5995916307 0.4848220457 -1.7732063315 H -0.3256338064 0.3159342859 -2.0229050281 H -20.2560873366 1.1181957770 16.3286355130 O 2.3395140588 -1.0806928556 -3.1837249344 H 3.1299122582 -1.6181062634 -3.3963552861 H 1.5936949544 -1.6922298450 -3.0015703693 O 1.9004607598 1.2457515024 -4.3595825114 H 1.5367091040 0.6169997963 -5.0236673639 H 1.5782721134 2.1453710688 -4.6076090477 O 2.8534483529 0.4000282585 -0.5899430585 H 3.6483125796 0.0777225218 -0.1358757696 H 2.0469807585 0.1564708231 -0.0797809710 N -19.6470331903 0.5323192325 15.6900604589 H -20.2331613193 0.1481937578 14.8803169804 H -18.9777069732 1.2219551443 15.2460229593 H -19.2131009083 -0.2758906423 16.1983693684 23 # ORCA AIMD Position Step 1385, t=1385.00 fs, E_Pot=-756.29638880 Hartree Al 2.1570441755 0.7662874209 -2.4386605975 O 2.0607013577 2.7204760101 -2.1332156258 H 2.7985035184 3.2905081339 -1.8041493556 H 1.2441399647 3.0476811825 -1.6820189982 O 4.0069012993 0.9776087367 -2.9481904101 H 4.2540677765 1.2739346754 -3.8491415548 H 4.8016586056 1.0378666285 -2.3779190637 O 0.6044928312 0.4862094804 -1.7734761932 H -0.3123552672 0.3099082908 -2.0323460744 H -20.2473173724 1.1053903945 16.3349815518 O 2.3439486236 -1.0818099862 -3.1861807346 H 3.1368227168 -1.6124627160 -3.3923528200 H 1.5996488143 -1.6980758414 -3.0048979885 O 1.9035794776 1.2443827906 -4.3611505489 H 1.5387684246 0.6190556935 -5.0260809605 H 1.5851507538 2.1484493544 -4.6001429453 O 2.8576974421 0.3997259782 -0.5924742419 H 3.6534614231 0.0787857259 -0.1366363692 H 2.0492663798 0.1586620931 -0.0834311870 N -19.6294692677 0.5327262972 15.7079578659 H -20.2102254479 0.1427183992 14.8844245832 H -18.9535752436 1.2250242950 15.2609328175 H -19.1829125382 -0.2711025481 16.2156403432 23 # ORCA AIMD Position Step 1386, t=1386.00 fs, E_Pot=-756.29709721 Hartree Al 2.1617294241 0.7663856654 -2.4434244555 O 2.0675255196 2.7226378914 -2.1336980939 H 2.8020877989 3.2833804842 -1.8107038562 H 1.2491079643 3.0534672035 -1.6888555912 O 4.0107966497 0.9785625823 -2.9497566578 H 4.2564229879 1.2718044966 -3.8535966303 H 4.8118836914 1.0296125196 -2.3760353810 O 0.6093300626 0.4875819143 -1.7737273307 H -0.2987742954 0.3041842375 -2.0415905062 H -20.2375231991 1.0880580768 16.3405317554 O 2.3482484225 -1.0828417515 -3.1885471459 H 3.1457157429 -1.6084787422 -3.3889407062 H 1.6057041896 -1.7041594081 -3.0075840311 O 1.9066002728 1.2432339008 -4.3628044159 H 1.5408443738 0.6209698618 -5.0282393693 H 1.5920743182 2.1496687212 -4.5924993357 O 2.8617447278 0.3995724357 -0.5953871725 H 3.6606670088 0.0779908566 -0.1348929423 H 2.0509880339 0.1603900335 -0.0857881178 N -19.6122816173 0.5334041306 15.7248283362 H -20.1820211471 0.1411040826 14.8998548603 H -18.9308412874 1.2198111813 15.2815970621 H -19.1522942503 -0.2611370268 16.2314183211 23 # ORCA AIMD Position Step 1387, t=1387.00 fs, E_Pot=-756.29807136 Hartree Al 2.1663201927 0.7663720884 -2.4481360464 O 2.0743181925 2.7248461598 -2.1341357202 H 2.8067787960 3.2778049158 -1.8171364661 H 1.2544549589 3.0572426739 -1.6963596141 O 4.0151232415 0.9796018678 -2.9511672485 H 4.2592270157 1.2697603790 -3.8588862005 H 4.8209305411 1.0212990912 -2.3761748720 O 0.6142432087 0.4889711661 -1.7739356208 H -0.2871087547 0.2983430892 -2.0511693296 H -20.2286831519 1.0689685768 16.3478999843 O 2.3523772106 -1.0838098665 -3.1908167433 H 3.1565781404 -1.6063030167 -3.3861527990 H 1.6124941016 -1.7099892913 -3.0097536763 O 1.9095555990 1.2423038235 -4.3644942173 H 1.5426574609 0.6225636507 -5.0305810584 H 1.5987554582 2.1494005885 -4.5851143162 O 2.8656726713 0.3995119864 -0.5985934417 H 3.6679583199 0.0761064377 -0.1317004758 H 2.0527547760 0.1618049587 -0.0872244741 N -19.5952364099 0.5341791198 15.7405141222 H -20.1490573322 0.1426586975 14.9257439715 H -18.9099416295 1.2075099476 15.3078825950 H -19.1217678309 -0.2468505445 16.2461052590 23 # ORCA AIMD Position Step 1388, t=1388.00 fs, E_Pot=-756.29849155 Hartree Al 2.1708097189 0.7662438161 -2.4527710451 O 2.0809311062 2.7269284109 -2.1346412834 H 2.8151210730 3.2759714283 -1.8221382830 H 1.2598959888 3.0593234947 -1.7041300376 O 4.0199655832 0.9807392804 -2.9524210681 H 4.2624773146 1.2675442766 -3.8639748799 H 4.8274103176 1.0129849541 -2.3794972067 O 0.6193035986 0.4903975589 -1.7740916838 H -0.2785634755 0.2921437048 -2.0613649643 H -20.2226294951 1.0508549009 16.3594843128 O 2.3563837186 -1.0847698373 -3.1930033943 H 3.1682839472 -1.6053516794 -3.3837482689 H 1.6203983283 -1.7152652569 -3.0114721297 O 1.9124827407 1.2415468028 -4.3661738131 H 1.5440248202 0.6237809650 -5.0333785635 H 1.6047343966 2.1485945375 -4.5785238345 O 2.8695780855 0.3994714444 -0.6019706596 H 3.6730140860 0.0740954171 -0.1284401352 H 2.0553170762 0.1631435994 -0.0882966815 N -19.5781131331 0.5349082318 15.7551517878 H -20.1137735642 0.1452603692 14.9580708868 H -18.8897570376 1.1913164304 15.3383657448 H -19.0914865339 -0.2300590049 16.2606362113 23 # ORCA AIMD Position Step 1389, t=1389.00 fs, E_Pot=-756.29797142 Hartree Al 2.1751962293 0.7660005313 -2.4573094556 O 2.0873570687 2.7287916192 -2.1352883272 H 2.8277001080 3.2786247147 -1.8252111935 H 1.2649022240 3.0602127753 -1.7115884777 O 4.0253188185 0.9819823015 -2.9535836042 H 4.2661217275 1.2649122770 -3.8679160486 H 4.8313900397 1.0047841513 -2.3860218661 O 0.6244760271 0.4918594835 -1.7742143414 H -0.2726737146 0.2856874863 -2.0719869855 H -20.2199190214 1.0353902250 16.3763683084 O 2.3603791439 -1.0857818239 -3.1951356487 H 3.1791592357 -1.6046678247 -3.3813672604 H 1.6293933093 -1.7199961118 -3.0127098428 O 1.9154126100 1.2408944086 -4.3678164649 H 1.5449133464 0.6247683799 -5.0366444105 H 1.6095448186 2.1483322300 -4.5732214895 O 2.8735260434 0.3993916617 -0.6054159013 H 3.6742711267 0.0726887621 -0.1262007976 H 2.0592334211 0.1646449052 -0.0895456087 N -19.5607683104 0.5355465689 15.7692144564 H -20.0800887150 0.1455955814 14.9902254334 H -18.8679749396 1.1758309662 15.3706873884 H -19.0613728598 -0.2130971634 16.2762407017 23 # ORCA AIMD Position Step 1390, t=1390.00 fs, E_Pot=-756.29720166 Hartree Al 2.1794829176 0.7656451465 -2.4617369121 O 2.0937446779 2.7304544675 -2.1360882939 H 2.8426371457 3.2847078675 -1.8268580981 H 1.2689990117 3.0604524434 -1.7181562282 O 4.0310855439 0.9833288869 -2.9547603969 H 4.2701516731 1.2617579330 -3.8702557796 H 4.8343786377 0.9968096221 -2.3946486452 O 0.6296407266 0.4933349621 -1.7743481834 H -0.2676208246 0.2793924824 -2.0824159043 H -20.2192531268 1.0227413059 16.3977687813 O 2.3644867889 -1.0868816264 -3.1972438710 H 3.1877783435 -1.6034156226 -3.3787271494 H 1.6390740248 -1.7244699306 -3.0133482896 O 1.9183596059 1.2402912357 -4.3694216453 H 1.5454278217 0.6258410653 -5.0401578746 H 1.6128991981 2.1492875310 -4.5695254968 O 2.8775249301 0.3992484528 -0.6088828173 H 3.6715897829 0.0721180926 -0.1253752781 H 2.0646072756 0.1664771451 -0.0913238570 N -19.5431735288 0.5361576018 15.7833831631 H -20.0520675233 0.1401225478 15.0150306502 H -18.8421362933 1.1657855063 15.4022993769 H -19.0313908175 -0.1982057003 16.2940729729 23 # ORCA AIMD Position Step 1391, t=1391.00 fs, E_Pot=-756.29718583 Hartree Al 2.1836749500 0.7651838373 -2.4660420542 O 2.1003111123 2.7320120236 -2.1370037722 H 2.8565973555 3.2920836727 -1.8281637617 H 1.2720833131 3.0604456444 -1.7234504528 O 4.0371074356 0.9847666632 -2.9560556577 H 4.2746566395 1.2581733575 -3.8712313838 H 4.8387360041 0.9891226567 -2.4036035900 O 0.6346593571 0.4947948643 -1.7745456217 H -0.2612903499 0.2737802126 -2.0919000050 H -20.2179717487 1.0119800000 16.4214544540 O 2.3687889526 -1.0880668191 -3.1993474984 H 3.1935840809 -1.6012526324 -3.3757574932 H 1.6488332283 -1.7290909176 -3.0132255925 O 1.9213165272 1.2397255061 -4.3710106521 H 1.5457433090 0.6273543105 -5.0435907608 H 1.6148072433 2.1513714042 -4.5675069612 O 2.8815245031 0.3990579782 -0.6123916199 H 3.6663351669 0.0720631865 -0.1255621612 H 2.0709902987 0.1687031543 -0.0937121111 N -19.5254141100 0.5368322464 15.7982046409 H -20.0316085682 0.1269293175 15.0283710996 H -18.8113126930 1.1642642769 15.4314591949 H -19.0018669873 -0.1868946756 16.3147827951 23 # ORCA AIMD Position Step 1392, t=1392.00 fs, E_Pot=-756.29755453 Hartree Al 2.1877766162 0.7646248994 -2.4702125845 O 2.1072218458 2.7335697547 -2.1379803602 H 2.8664529872 3.2986892175 -1.8301513744 H 1.2745818295 3.0603383909 -1.7274016031 O 4.0432296715 0.9862755182 -2.9575262828 H 4.2798187682 1.2544252356 -3.8716871190 H 4.8465803123 0.9817144278 -2.4112340054 O 0.6394417966 0.4962191058 -1.7748458573 H -0.2523531515 0.2692184799 -2.0999061015 H -20.2132116349 1.0019050042 16.4447584787 O 2.3732914100 -1.0893014194 -3.2014472087 H 3.1971273040 -1.5984644733 -3.3726356944 H 1.6581199114 -1.7341526334 -3.0122040907 O 1.9242577845 1.2392370780 -4.3726144455 H 1.5460203462 0.6295450231 -5.0466641706 H 1.6155665109 2.1537688294 -4.5670083393 O 2.8854358214 0.3988663340 -0.6160114731 H 3.6609010646 0.0718110200 -0.1257800633 H 2.0774836954 0.1712913928 -0.0965483755 N -19.5076344200 0.5375844203 15.8137893859 H -20.0168604849 0.1072399526 15.0318358284 H -18.7773476987 1.1714399303 15.4578653059 H -18.9736613716 -0.1795529756 16.3382185343 23 # ORCA AIMD Position Step 1393, t=1393.00 fs, E_Pot=-756.29733354 Hartree Al 2.1917921600 0.7639784456 -2.4742357727 O 2.1145165788 2.7351888360 -2.1389764362 H 2.8705686345 3.3034138075 -1.8333212925 H 1.2773728928 3.0600115398 -1.7302470519 O 4.0493802659 0.9878326743 -2.9591524210 H 4.2858530510 1.2508526048 -3.8727286871 H 4.8586233520 0.9745360631 -2.4168352654 O 0.6439875847 0.4976081082 -1.7752612233 H -0.2408808061 0.2657457930 -2.1063560321 H -20.2029718019 0.9917112906 16.4655458646 O 2.3779224788 -1.0905354442 -3.2035259390 H 3.1998679892 -1.5958403035 -3.3697227666 H 1.6666656444 -1.7396562330 -3.0102308352 O 1.9271520145 1.2388981934 -4.3742606549 H 1.5463433980 0.6324171162 -5.0492652208 H 1.6156304745 2.1553568764 -4.5677367889 O 2.8891762144 0.3987236441 -0.6198193733 H 3.6577240556 0.0706199659 -0.1249965540 H 2.0830209741 0.1741662702 -0.0995593191 N -19.4899201243 0.5383246336 15.8298592029 H -20.0032956186 0.0848566182 15.0313798361 H -18.7444014597 1.1848610513 15.4824294484 H -18.9480342710 -0.1754816053 16.3634409579 23 # ORCA AIMD Position Step 1394, t=1394.00 fs, E_Pot=-756.29659712 Hartree Al 2.1957325463 0.7632525247 -2.4781011863 O 2.1221030911 2.7368573973 -2.1399852736 H 2.8693517477 3.3064823266 -1.8374735151 H 1.2814044881 3.0592100805 -1.7323646116 O 4.0556100678 0.9894195638 -2.9608508296 H 4.2929048194 1.2477192262 -3.8752139875 H 4.8737032460 0.9675572734 -2.4209695362 O 0.6483864274 0.4989863961 -1.7757734422 H -0.2283433980 0.2630328960 -2.1116768762 H -20.1866747929 0.9812827353 16.4827530298 O 2.3825687413 -1.0917306639 -3.2055575852 H 3.2035582666 -1.5943094031 -3.3674187507 H 1.6745794560 -1.7452644188 -3.0073642772 O 1.9299754216 1.2387813978 -4.3759660198 H 1.5467091276 0.6357214913 -5.0514701945 H 1.6154295955 2.1552423977 -4.5693814032 O 2.8927166096 0.3986523801 -0.6238505575 H 3.6581451862 0.0681570448 -0.1227790604 H 2.0867832259 0.1772878963 -0.1025634563 N -19.4722192109 0.5389060279 15.8460171126 H -19.9862225396 0.0641882422 15.0336786339 H -18.7171567418 1.2009444990 15.5064761157 H -18.9262412087 -0.1733502950 16.3890777692 23 # ORCA AIMD Position Step 1395, t=1395.00 fs, E_Pot=-756.29619393 Hartree Al 2.1996125935 0.7624547531 -2.4817999936 O 2.1297929359 2.7384856549 -2.1410420783 H 2.8650716879 3.3093633938 -1.8417852821 H 1.2873144576 3.0576889245 -1.7340899260 O 4.0620623940 0.9910260689 -2.9625297516 H 4.3009480990 1.2450959664 -3.8793174521 H 4.8893796175 0.9608148033 -2.4250302665 O 0.6527757912 0.5003920910 -1.7763480133 H -0.2169110625 0.2605434502 -2.1165771082 H -20.1653015222 0.9712281039 16.4965458585 O 2.3871345456 -1.0928820481 -3.2075201798 H 3.2094267943 -1.5944764790 -3.3659952150 H 1.6822190578 -1.7504396260 -3.0037387489 O 1.9327192648 1.2389283022 -4.3777349831 H 1.5470595525 0.6390253160 -5.0534805979 H 1.6152179841 2.1531933125 -4.5717094918 O 2.8961027118 0.3986286852 -0.6280642351 H 3.6618017463 0.0647427946 -0.1196692745 H 2.0884802968 0.1806994038 -0.1056197624 N -19.4543629600 0.5391720205 15.8619464484 H -19.9625231509 0.0486648664 15.0434621268 H -18.6991082433 1.2164612359 15.5310047688 H -18.9090945322 -0.1717955188 16.4137905547 23 # ORCA AIMD Position Step 1396, t=1396.00 fs, E_Pot=-756.29671281 Hartree Al 2.2034513577 0.7615919950 -2.4853245139 O 2.1373687334 2.7399314533 -2.1422141724 H 2.8610323293 3.3142244766 -1.8451184915 H 1.2951134384 3.0553454992 -1.7355509799 O 4.0688962344 0.9926526155 -2.9641450414 H 4.3097450797 1.2428393957 -3.8844351227 H 4.9031190802 0.9543945893 -2.4304238629 O 0.6572688318 0.5018591559 -1.7769527151 H -0.2084447946 0.2577952294 -2.1216874386 H -20.1411969040 0.9627146056 16.5081632718 O 2.3915913143 -1.0940253686 -3.2094054578 H 3.2175456913 -1.5962685428 -3.3654800160 H 1.6899878908 -1.7546532341 -2.9995071517 O 1.9353879028 1.2393335058 -4.3795638985 H 1.5473499898 0.6418495565 -5.0554894336 H 1.6150111868 2.1497570646 -4.5746030409 O 2.8994261263 0.3985895991 -0.6323511127 H 3.6669325614 0.0612272829 -0.1169981586 H 2.0884599368 0.1845406674 -0.1090697384 N -19.4361470939 0.5389894680 15.8774725836 H -19.9311545624 0.0400857619 15.0625895876 H -18.6916699563 1.2293959111 15.5563175782 H -18.8966303787 -0.1699195015 16.4366833898 23 # ORCA AIMD Position Step 1397, t=1397.00 fs, E_Pot=-756.29789028 Hartree Al 2.2072699026 0.7606712947 -2.4886665595 O 2.1446799430 2.7410656963 -2.1435698924 H 2.8600807392 3.3228374658 -1.8465747250 H 1.3040985784 3.0522793217 -1.7365986501 O 4.0762109875 0.9943056138 -2.9657264949 H 4.3188957105 1.2406839794 -3.8894562014 H 4.9133649810 0.9483930142 -2.4378537999 O 0.6618877428 0.5033966488 -1.7775831748 H -0.2034675547 0.2546709614 -2.1271429051 H -20.1174092701 0.9570534344 16.5193658829 O 2.3959917919 -1.0952231371 -3.2112205862 H 3.2268045573 -1.5989408131 -3.3656743437 H 1.6981013642 -1.7575926517 -2.9947850629 O 1.9379910583 1.2399472107 -4.3814491646 H 1.5476165847 0.6438047119 -5.0575604135 H 1.6146314772 2.1460781263 -4.5780407493 O 2.9027699614 0.3984625297 -0.6365789270 H 3.6714003726 0.0585737130 -0.1162484083 H 2.0875285582 0.1889909371 -0.1134287008 N -19.4174177391 0.5382840117 15.8925964774 H -19.8931567176 0.0384122303 15.0898747430 H -18.6939030527 1.2393159468 15.5819193153 H -18.8879888946 -0.1675266105 16.4575283249 23 # ORCA AIMD Position Step 1398, t=1398.00 fs, E_Pot=-756.29863879 Hartree Al 2.2110873884 0.7597018983 -2.4918199719 O 2.1517231833 2.7418467158 -2.1451383105 H 2.8631284002 3.3354580414 -1.8460611583 H 1.3131181062 3.0487220865 -1.7368927357 O 4.0840058849 0.9959939876 -2.9673627937 H 4.3279765513 1.2383841460 -3.8933208989 H 4.9200993433 0.9428299261 -2.4470101928 O 0.6665507086 0.5049832517 -1.7782705067 H -0.2008792340 0.2515075428 -2.1324632085 H -20.0967830998 0.9551478278 16.5316776321 O 2.4004413468 -1.0965361946 -3.2129843126 H 3.2355086573 -1.6014350482 -3.3662703267 H 1.7064831958 -1.7592705937 -2.9895985002 O 1.9405354164 1.2406980886 -4.3833956616 H 1.5480033166 0.6446962261 -5.0595638741 H 1.6138419049 2.1434180016 -4.5820232533 O 2.9061709807 0.3981969713 -0.6406486273 H 3.6737088777 0.0574229024 -0.1183865383 H 2.0865645898 0.1941893420 -0.1191607800 N -19.3981281793 0.5370805952 15.9075421296 H -19.8514961131 0.0416478337 15.1210971466 H -18.7026399744 1.2474863817 15.6066115443 H -18.8814659322 -0.1651309527 16.4768468968 23 # ORCA AIMD Position Step 1399, t=1399.00 fs, E_Pot=-756.29817931 Hartree Al 2.2149273247 0.7586947440 -2.4947840302 O 2.1586426339 2.7423530450 -2.1468900785 H 2.8687730151 3.3504597402 -1.8444283781 H 1.3210350913 3.0449092913 -1.7360850749 O 4.0921792545 0.9977235224 -2.9691681159 H 4.3366820467 1.2358438302 -3.8955043047 H 4.9248133814 0.9376183365 -2.4566423014 O 0.6711185517 0.5065792999 -1.7790646960 H -0.1986780558 0.2489154530 -2.1368165730 H -20.0809104994 0.9569216819 16.5455364225 O 2.4050477069 -1.0979959756 -3.2147167601 H 3.2422112357 -1.6028700202 -3.3670139718 H 1.7147981358 -1.7599878405 -2.9838946419 O 1.9430167281 1.2415280428 -4.3854211056 H 1.5487384765 0.6445322728 -5.0612167311 H 1.6125272273 2.1425973194 -4.5864843033 O 2.9096038503 0.3977847072 -0.6445364039 H 3.6736076761 0.0578406837 -0.1234713101 H 2.0861944035 0.2001635836 -0.1264783792 N -19.3783606774 0.5355272428 15.9227815766 H -19.8105628231 0.0461132709 15.1496223329 H -18.7131482799 1.2565458983 15.6287955442 H -18.8748303069 -0.1636702592 16.4957291338 23 # ORCA AIMD Position Step 1400, t=1400.00 fs, E_Pot=-756.29738015 Hartree Al 2.2188150199 0.7576619581 -2.4975631394 O 2.1656352769 2.7427443651 -2.1487502316 H 2.8743405976 3.3651244253 -1.8430439635 H 1.3272501857 3.0409079939 -1.7340524716 O 4.1005664381 0.9994933576 -2.9712390440 H 4.3449227398 1.2331730117 -3.8962695630 H 4.9298839846 0.9325746269 -2.4650095490 O 0.6754689304 0.5081476455 -1.7800120644 H -0.1950182259 0.2474723711 -2.1394346622 H -20.0697296057 0.9611734515 16.5600417381 O 2.4098739423 -1.0995919626 -3.2164305041 H 3.2463506724 -1.6029091816 -3.3678188763 H 1.7226028562 -1.7601812644 -2.9775781362 O 1.9454175673 1.2424203033 -4.3875533643 H 1.5500629844 0.6434537204 -5.0622000600 H 1.6108161740 2.1436273733 -4.5912346771 O 2.9129923056 0.3972638597 -0.6483057939 H 3.6721696259 0.0592857115 -0.1306053390 H 2.0865622172 0.2067955149 -0.1352208674 N -19.3583066130 0.5338578165 15.9388987023 H -19.7748213340 0.0476961826 15.1685110193 H -18.7205199561 1.2694460105 15.6470401630 H -18.8658201216 -0.1640333479 16.5154291665 23 # ORCA AIMD Position Step 1401, t=1401.00 fs, E_Pot=-756.29760507 Hartree Al 2.2227754503 0.7566170709 -2.5001647259 O 2.1728327269 2.7431870970 -2.1506271458 H 2.8774019612 3.3768889321 -1.8431662368 H 1.3319824447 3.0365239718 -1.7310450923 O 4.1090049666 1.0012920737 -2.9736125113 H 4.3528375590 1.2306604842 -3.8965859132 H 4.9374529254 0.9275022110 -2.4706105632 O 0.6795509572 0.5096706190 -1.7811330814 H -0.1891132914 0.2474505382 -2.1399735472 H -20.0619145534 0.9659463230 16.5734299731 O 2.4149078088 -1.1012754459 -3.2181224983 H 3.2484719620 -1.6018864243 -3.3688026664 H 1.7295528772 -1.7602179898 -2.9705821702 O 1.9477106490 1.2434042419 -4.3898197948 H 1.5521509746 0.6416297078 -5.0622903666 H 1.6090749545 2.1457358938 -4.5959749616 O 2.9162357027 0.3967058982 -0.6520856007 H 3.6713397531 0.0608068683 -0.1382388835 H 2.0873205767 0.2138294181 -0.1448545059 N -19.3382332584 0.5322875302 15.9562617371 H -19.7466702918 0.0441958290 15.1742589113 H -18.7215080050 1.2876547029 15.6608017890 H -18.8527161716 -0.1665238010 16.5368033419 23 # ORCA AIMD Position Step 1402, t=1402.00 fs, E_Pot=-756.29837943 Hartree Al 2.2268281589 0.7555750707 -2.5025957301 O 2.1802329196 2.7437882763 -2.1524427235 H 2.8768847792 3.3843213223 -1.8454735966 H 1.3361334765 3.0313622181 -1.7276505483 O 4.1174055866 1.0030946915 -2.9762429052 H 4.3607180068 1.2286705264 -3.8977192664 H 4.9482456037 0.9223298982 -2.4729198062 O 0.6834050678 0.5111561281 -1.7824145523 H -0.1815822274 0.2487061522 -2.1386506003 H -20.0556915388 0.9691827507 16.5839384489 O 2.4200597901 -1.1029763176 -3.2197718443 H 3.2500106324 -1.6006797612 -3.3702400198 H 1.7355626090 -1.7602412543 -2.9629467197 O 1.9498685637 1.2445343356 -4.3922336335 H 1.5550539166 0.6391771553 -5.0614537605 H 1.6077686034 2.1477741628 -4.6003837752 O 2.9192526516 0.3961881690 -0.6560171562 H 3.6730065690 0.0614502445 -0.1447945036 H 2.0878261533 0.2209124812 -0.1545949719 N -19.3184292596 0.5309295754 15.9747535406 H -19.7251381579 0.0369366213 15.1694075995 H -18.7156566317 1.3097194107 15.6708728901 H -18.8347571794 -0.1705280322 16.5598641273 23 # ORCA AIMD Position Step 1403, t=1403.00 fs, E_Pot=-756.29836278 Hartree Al 2.2309915415 0.7545497555 -2.5048639212 O 2.1877090217 2.7445577831 -2.1541587421 H 2.8734474972 3.3875718773 -1.8498858310 H 1.3408056050 3.0249933075 -1.7245565533 O 4.1257894359 1.0048694776 -2.9790226281 H 4.3688804010 1.2274864033 -3.9006437703 H 4.9611536365 0.9171766867 -2.4726622000 O 0.6871457945 0.5126351771 -1.7838144296 H -0.1742011993 0.2507362703 -2.1361535473 H -20.0495408287 0.9692711169 16.5904794160 O 2.4252004311 -1.1046286860 -3.2213473472 H 3.2526578975 -1.6003404804 -3.3724461603 H 1.7408699701 -1.7601317455 -2.9548233075 O 1.9518776977 1.2458597341 -4.3947863214 H 1.5586871549 0.6361185737 -5.0598643862 H 1.6072565126 2.1487553444 -4.6042404779 O 2.9220270225 0.3957589363 -0.6601959809 H 3.6779454141 0.0607242349 -0.1493893732 H 2.0874866419 0.2276950275 -0.1636497232 N -19.2991016238 0.5298091784 15.9938645487 H -19.7068713079 0.0296858713 15.1609488685 H -18.7048374874 1.3316412169 15.6791661718 H -18.8122325183 -0.1745508727 16.5837269501 23 # ORCA AIMD Position Step 1404, t=1404.00 fs, E_Pot=-756.29752067 Hartree Al 2.2352853741 0.7535528604 -2.5069797496 O 2.1950604331 2.7454011512 -2.1557913104 H 2.8692967515 3.3882997733 -1.8556225241 H 1.3467891893 3.0171475831 -1.7222899315 O 4.1342650019 1.0065878071 -2.9818420682 H 4.3775285125 1.2271915547 -3.9055346223 H 4.9738781554 0.9123329415 -2.4714087079 O 0.6909124114 0.5141469732 -1.7852839662 H -0.1690623867 0.2529341877 -2.1333022193 H -20.0426275482 0.9653592363 16.5929752197 O 2.4302239296 -1.1061958499 -3.2228204946 H 3.2575383688 -1.6016120511 -3.3756233268 H 1.7459333508 -1.7596201367 -2.9464478115 O 1.9537475246 1.2473960148 -4.3974485733 H 1.5628723424 0.6324193766 -5.0578406222 H 1.6076370277 2.1482872293 -4.6075183667 O 2.9246238075 0.3954177100 -0.6646366411 H 3.6852898991 0.0588425337 -0.1522177388 H 2.0860997010 0.2339037506 -0.1714583306 N -19.2803061192 0.5289155603 16.0129941363 H -19.6882113127 0.0262349113 15.1564356013 H -18.6917079710 1.3487024851 15.6879770814 H -18.7861902113 -0.1766641751 16.6069790306 23 # ORCA AIMD Position Step 1405, t=1405.00 fs, E_Pot=-756.29696863 Hartree Al 2.2397314830 0.7525939479 -2.5089565311 O 2.2020847596 2.7461511278 -2.1574045871 H 2.8674065390 3.3890411172 -1.8615155045 H 1.3542035645 3.0078464523 -1.7210072516 O 4.1429570855 1.0082337414 -2.9846464546 H 4.3866808583 1.2276424411 -3.9116403406 H 4.9841375628 0.9081352619 -2.4708029593 O 0.6947979077 0.5157178386 -1.7867932089 H -0.1674853677 0.2549214498 -2.1306182814 H -20.0349825821 0.9574305230 16.5923638744 O 2.4350993768 -1.1076820845 -3.2241775199 H 3.2645959734 -1.6045656715 -3.3797457273 H 1.7512408473 -1.7584649890 -2.9380654298 O 1.9555101679 1.2491109384 -4.4001765393 H 1.5674050172 0.6280682697 -5.0557308465 H 1.6086904278 2.1467226072 -4.6104093223 O 2.9271530107 0.3951220871 -0.6692784431 H 3.6929326456 0.0565668726 -0.1543194520 H 2.0840365469 0.2393923186 -0.1778461372 N -19.2619649139 0.5282201941 16.0316614011 H -19.6665293007 0.0288408453 15.1612348573 H -18.6783960290 1.3573065810 15.6992526060 H -18.7579857613 -0.1751182522 16.6282290140 23 # ORCA AIMD Position Step 1406, t=1406.00 fs, E_Pot=-756.29753376 Hartree Al 2.2443500316 0.7516821918 -2.5108094523 O 2.2086592446 2.7466404396 -2.1590795285 H 2.8702024120 3.3920175867 -1.8665571194 H 1.3624331355 2.9974312533 -1.7204234219 O 4.1519328645 1.0098065491 -2.9874550758 H 4.3962042109 1.2285510043 -3.9176200252 H 4.9906930045 0.9048222336 -2.4718786728 O 0.6987964539 0.5173448663 -1.7883466229 H -0.1692607590 0.2567778682 -2.1280395061 H -20.0274299450 0.9461972869 16.5903724829 O 2.4398792154 -1.1091226972 -3.2254236401 H 3.2725910360 -1.6085860623 -3.3845552590 H 1.7571170412 -1.7566091710 -2.9298511033 O 1.9572110281 1.2509283292 -4.4029201751 H 1.5721189937 0.6231661471 -5.0538002578 H 1.6099433592 2.1449898788 -4.6132702930 O 2.9297084016 0.3948146561 -0.6740232211 H 3.6985589415 0.0547782391 -0.1569350768 H 2.0821519896 0.2441406306 -0.1830109583 N -19.2439350794 0.5276800578 16.0495748023 H -19.6406298397 0.0377909734 15.1775290786 H -18.6658782885 1.3560053221 15.7141522007 H -18.7288757707 -0.1688684753 16.6465725048 23 # ORCA AIMD Position Step 1407, t=1407.00 fs, E_Pot=-756.29876500 Hartree Al 2.2491538313 0.7508276635 -2.5125536277 O 2.2148044408 2.7467872259 -2.1608719187 H 2.8782389668 3.3978460142 -1.8704435244 H 1.3703752360 2.9865061327 -1.7199183610 O 4.1611574294 1.0113152503 -2.9903430202 H 4.4059268675 1.2296319832 -3.9221509826 H 4.9938429455 0.9024501909 -2.4747057173 O 0.7028084206 0.5189965534 -1.7899787574 H -0.1727288173 0.2590082023 -2.1249906770 H -20.0211548404 0.9328204350 16.5890904221 O 2.4446639490 -1.1105572067 -3.2265770071 H 3.2797294126 -1.6127187249 -3.3896692848 H 1.7636118003 -1.7542440206 -2.9218860713 O 1.9588951603 1.2527504742 -4.4056328855 H 1.5769168377 0.6179858025 -5.0521767160 H 1.6108441382 2.1441590693 -4.6165038847 O 2.9323211568 0.3944531762 -0.6787830042 H 3.7006819843 0.0540481177 -0.1608571348 H 2.0814707310 0.2481999722 -0.1873685548 N -19.2260812932 0.5272555264 16.0666588955 H -19.6107911125 0.0514078586 15.2040905517 H -18.6538242078 1.3458480007 15.7328725648 H -18.6997525059 -0.1578947676 16.6618681240 23 # ORCA AIMD Position Step 1408, t=1408.00 fs, E_Pot=-756.29927269 Hartree Al 2.2541488191 0.7500414985 -2.5142049205 O 2.2206775793 2.7466300442 -2.1627893549 H 2.8898539085 3.4051698650 -1.8737123022 H 1.3769501319 2.9757533710 -1.7187788489 O 4.1704960160 1.0127730700 -2.9934045396 H 4.4157722020 1.2307321012 -3.9245054740 H 4.9953255561 0.9008597076 -2.4784119874 O 0.7067010929 0.5206310668 -1.7917328648 H -0.1756935134 0.2622620888 -2.1207460633 H -20.0170601160 0.9185056738 16.5904082582 O 2.4495502169 -1.1120039980 -3.2276590594 H 3.2845071614 -1.6161441657 -3.3947531292 H 1.7705197337 -1.7517534272 -2.9141409054 O 1.9605948713 1.2544955093 -4.4082805228 H 1.5817633442 0.6129294858 -5.0508653017 H 1.6109808954 2.1448968636 -4.6204183102 O 2.9349511662 0.3940279819 -0.6835173338 H 3.6992076150 0.0544025999 -0.1660855768 H 2.0827782045 0.2516474281 -0.1913347168 N -19.2083236637 0.5269387090 16.0830967273 H -19.5786692984 0.0661829956 15.2362944555 H -18.6406851328 1.3303089317 15.7546534302 H -18.6709910002 -0.1432548466 16.6748158705 23 # ORCA AIMD Position Step 1409, t=1409.00 fs, E_Pot=-756.29842871 Hartree Al 2.2593365465 0.7493357083 -2.5157809216 O 2.2264842688 2.7462870154 -2.1647972505 H 2.9021015710 3.4114897972 -1.8773456396 H 1.3816820820 2.9657369059 -1.7165317593 O 4.1797604042 1.0141894646 -2.9967115420 H 4.4258465314 1.2319034048 -3.9248649727 H 4.9976547144 0.8997499236 -2.4815807244 O 0.7103830795 0.5222185242 -1.7936387915 H -0.1765030656 0.2670099786 -2.1148365888 H -20.0151108300 0.9041382984 16.5955327348 O 2.4545881062 -1.1134481427 -3.2286830698 H 3.2863507263 -1.6185404012 -3.3996548535 H 1.7775061229 -1.7495698150 -2.9065339602 O 1.9623233830 1.2561282983 -4.4108460788 H 1.5866492004 0.6084400418 -5.0498217044 H 1.6102503013 2.1470872478 -4.6251209365 O 2.9375079834 0.3935653473 -0.6882499614 H 3.6954526272 0.0553129937 -0.1718169830 H 2.0863105873 0.2545344256 -0.1951379529 N -19.1906601268 0.5267767380 16.0993257310 H -19.5469409214 0.0772811822 15.2668303832 H -18.6240826426 1.3146281643 15.7780136120 H -18.6424501835 -0.1268923703 16.6868365322 23 # ORCA AIMD Position Step 1410, t=1410.00 fs, E_Pot=-756.29752898 Hartree Al 2.2647159759 0.7487223790 -2.5173006697 O 2.2323686624 2.7458787513 -2.1668416476 H 2.9122068125 3.4145101816 -1.8821950825 H 1.3850228883 2.9567671782 -1.7131683097 O 4.1887836904 1.0155619899 -3.0002742128 H 4.4364416652 1.2333890923 -3.9242528790 H 5.0029847448 0.8988346383 -2.4829663168 O 0.7138528375 0.5237550265 -1.7957002664 H -0.1747834083 0.2733393741 -2.1072825429 H -20.0140924994 0.8901229794 16.6047704022 O 2.4597578883 -1.1148443771 -3.2296456984 H 3.2858357444 -1.6202133620 -3.4044681717 H 1.7842813706 -1.7480023825 -2.8990054322 O 1.9640768518 1.2576679758 -4.4133262657 H 1.5915469547 0.6048800051 -5.0490383826 H 1.6088722348 2.1498478774 -4.6305036236 O 2.9398918644 0.3931149885 -0.6930550283 H 3.6916109188 0.0559153313 -0.1767750432 H 2.0916416170 0.2568648756 -0.1987276455 N -19.1731683154 0.5268580827 16.1158650989 H -19.5182144922 0.0800081924 15.2882041693 H -18.6017901870 1.3042201333 15.8013256783 H -18.6136903870 -0.1111644406 16.6997072363 23 # ORCA AIMD Position Step 1411, t=1411.00 fs, E_Pot=-756.29795841 Hartree Al 2.2702810601 0.7482130257 -2.5187829282 O 2.2383486939 2.7454657810 -2.1688729602 H 2.9186411040 3.4131298101 -1.8885879215 H 1.3882070512 2.9489118880 -1.7091318692 O 4.1974870039 1.0168708024 -3.0040203723 H 4.4479374125 1.2355250183 -3.9241003718 H 5.0120093868 0.8980162268 -2.4822138726 O 0.7172037505 0.5252631442 -1.7978930628 H -0.1715876956 0.2809277313 -2.0986031666 H -20.0119614000 0.8764969812 16.6176658570 O 2.4649715661 -1.1161309484 -3.2305241969 H 3.2844478960 -1.6219687322 -3.4094968037 H 1.7907327107 -1.7471208820 -2.8915879438 O 1.9658426553 1.2591675004 -4.4157213581 H 1.5963821244 0.6024445114 -5.0485983728 H 1.6072514057 2.1519310967 -4.6363162886 O 2.9420442268 0.3927245671 -0.6980117132 H 3.6897848302 0.0554179568 -0.1798220452 H 2.0978072509 0.2586002456 -0.2018091666 N -19.1559837272 0.5272513332 16.1329733883 H -19.4933603371 0.0721411308 15.2968862396 H -18.5731973308 1.3024243476 15.8236007924 H -18.5844084579 -0.0981811001 16.7149960077 23 # ORCA AIMD Position Step 1412, t=1412.00 fs, E_Pot=-756.29887938 Hartree Al 2.2760153659 0.7478178098 -2.5202443058 O 2.2443143750 2.7450159729 -2.1708677305 H 2.9215989076 3.4078637596 -1.8961824047 H 1.3927087280 2.9421220575 -1.7050841013 O 4.2059038786 1.0180832157 -3.0078184489 H 4.4606220810 1.2385775291 -3.9255659338 H 5.0236010730 0.8974604982 -2.4801223521 O 0.7205883923 0.5267804437 -1.8001757384 H -0.1688792852 0.2891952485 -2.0896171694 H -20.0066031985 0.8632045657 16.6333802451 O 2.4701063747 -1.1172516860 -3.2312833702 H 3.2839493169 -1.6247467483 -3.4151139530 H 1.7969418855 -1.7467561237 -2.8844352829 O 1.9676104846 1.2606781476 -4.4180261772 H 1.6010342138 0.6011410709 -5.0486710033 H 1.6057688652 2.1522972325 -4.6422846282 O 2.9439899241 0.3924109221 -0.7031470310 H 3.6909647844 0.0535388322 -0.1806202689 H 2.1036217927 0.2596892829 -0.2040051633 N -19.1392169592 0.5279455959 16.1504278360 H -19.4707039576 0.0553628380 15.2958284519 H -18.5403153436 1.3089613002 15.8449879654 H -18.5549351639 -0.0891372326 16.7334539667 23 # ORCA AIMD Position Step 1413, t=1413.00 fs, E_Pot=-756.29879763 Hartree Al 2.2818991140 0.7475434322 -2.5216999198 O 2.2500786037 2.7444067725 -2.1728444599 H 2.9228831703 3.4006994984 -1.9040789554 H 1.3996154362 2.9363466774 -1.7015648276 O 4.2141536998 1.0191698304 -3.0115445111 H 4.4745348416 1.2426067658 -3.9289407008 H 5.0354891226 0.8974990223 -2.4782176090 O 0.7241547807 0.5283416524 -1.8025109414 H -0.1685764329 0.2976005422 -2.0810754714 H -19.9965376474 0.8502780696 16.6510500710 O 2.4750649219 -1.1181814981 -3.2318908260 H 3.2855282730 -1.6291355115 -3.4215913595 H 1.8031327194 -1.7465827551 -2.8777622665 O 1.9693819363 1.2622217574 -4.4202288134 H 1.6053791840 0.6008091623 -5.0494539938 H 1.6046009687 2.1505566948 -4.6482201301 O 2.9458371609 0.3921443120 -0.7084064811 H 3.6945603453 0.0506989548 -0.1799292282 H 2.1081618228 0.2601329554 -0.2051072026 N -19.1228342356 0.5288511248 16.1677023627 H -19.4471555005 0.0341298411 15.2923258590 H -18.5072163634 1.3205119965 15.8665471775 H -18.5264270435 -0.0839527893 16.7547261814 23 # ORCA AIMD Position Step 1414, t=1414.00 fs, E_Pot=-756.29784657 Hartree Al 2.2879151988 0.7473926755 -2.5231654857 O 2.2554584993 2.7434644979 -2.1748626742 H 2.9251853886 3.3943727269 -1.9111330740 H 1.4091575227 2.9316394852 -1.6987275020 O 4.2223813338 1.0201199124 -3.0151464312 H 4.4893846249 1.2474123611 -3.9334510038 H 5.0454354215 0.8984544995 -2.4779854549 O 0.7279776797 0.5299616213 -1.8048864133 H -0.1714121454 0.3059331869 -2.0733306769 H -19.9813267902 0.8379509724 16.6700673884 O 2.4798275053 -1.1189405023 -3.2323329295 H 3.2892132015 -1.6350102287 -3.4289375584 H 1.8095183861 -1.7462865793 -2.8717691262 O 1.9711739459 1.2637758598 -4.4223156493 H 1.6093418449 0.6012154647 -5.0510880348 H 1.6036482751 2.1471374645 -4.6540724291 O 2.9477274121 0.3918595793 -0.7136674730 H 3.6988874234 0.0478007307 -0.1792670462 H 2.1111151518 0.2600228341 -0.2052867334 N -19.1066127391 0.5298276037 16.1843078458 H -19.4200017752 0.0133181146 15.2938244247 H -18.4783665609 1.3327572221 15.8895275781 H -18.5006355410 -0.0814686545 16.7775496626 23 # ORCA AIMD Position Step 1415, t=1415.00 fs, E_Pot=-756.29731235 Hartree Al 2.2940474554 0.7473659176 -2.5246561277 O 2.2603621042 2.7420404391 -2.1769968855 H 2.9307865529 3.3911193482 -1.9164634987 H 1.4206253797 2.9281810105 -1.6962539411 O 4.2306908418 1.0209453219 -3.0186604207 H 4.5046300538 1.2526278454 -3.9376805875 H 5.0522185959 0.9004800297 -2.4801943753 O 0.7320265058 0.5316279747 -1.8073207295 H -0.1764406314 0.3144156302 -2.0662304416 H -19.9616539939 0.8266516213 16.6901726576 O 2.4844587293 -1.1195855851 -3.2326202927 H 3.2938914138 -1.6415372820 -3.4368795269 H 1.8161784314 -1.7456875856 -2.8665679048 O 1.9730139327 1.2652786899 -4.4242768106 H 1.6129304378 0.6021353292 -5.0535932111 H 1.6025843739 2.1431166426 -4.6599021220 O 2.9497684659 0.3914829606 -0.7187802695 H 3.7021415154 0.0457861106 -0.1802212853 H 2.1128628866 0.2595523143 -0.2051471855 N -19.0902212786 0.5307122599 16.1999740407 H -19.3878344914 -0.0033559721 15.3052970087 H -18.4571425256 1.3422170091 15.9147399913 H -18.4792920204 -0.0800910290 16.8003575955 23 # ORCA AIMD Position Step 1416, t=1416.00 fs, E_Pot=-756.29796538 Hartree Al 2.3002790618 0.7474633163 -2.5261873652 O 2.2648491042 2.7400913576 -2.1792989199 H 2.9402505553 3.3914497463 -1.9199180739 H 1.4326162377 2.9262447950 -1.6934556663 O 4.2390987742 1.0216734118 -3.0221847593 H 4.5196430377 1.2578772276 -3.9402420063 H 5.0560669959 0.9034867762 -2.4845806453 O 0.7361908621 0.5333091311 -1.8098463407 H -0.1815600953 0.3235286077 -2.0593316296 H -19.9390690127 0.8168934250 16.7113528521 O 2.4890689018 -1.1201832909 -3.2327807772 H 3.2979110560 -1.6475343334 -3.4449841003 H 1.8229901361 -1.7447985590 -2.8621538205 O 1.9749266363 1.2666517896 -4.4261110298 H 1.6162486714 0.6034174935 -5.0568357890 H 1.6010251764 2.1397685740 -4.6657806189 O 2.9519905729 0.3909598301 -0.7236139704 H 3.7032829102 0.0452335066 -0.1838082709 H 2.1142411387 0.2589762778 -0.2055629969 N -19.0733467174 0.5313500694 16.2146737813 H -19.3506796214 -0.0139237485 15.3284378202 H -18.4450938827 1.3471768333 15.9422633997 H -18.4635010271 -0.0784351418 16.8218795937 23 # ORCA AIMD Position Step 1417, t=1417.00 fs, E_Pot=-756.29920872 Hartree Al 2.3065842328 0.7476834661 -2.5277713879 O 2.2691132444 2.7377070807 -2.1817723094 H 2.9520892009 3.3938715476 -1.9221469493 H 1.4436079036 2.9260721409 -1.6895896955 O 4.2475247461 1.0223348963 -3.0258306717 H 4.5339000682 1.2629326355 -3.9404383303 H 5.0585233575 0.9071660029 -2.4899340073 O 0.7403512441 0.5349725208 -1.8124902966 H -0.1845591099 0.3337130067 -2.0522343950 H -19.9154889007 0.8090978322 16.7335936929 O 2.4937569065 -1.1207797684 -3.2328450867 H 3.2999155770 -1.6519830123 -3.4528469918 H 1.8296652985 -1.7437741081 -2.8584410900 O 1.9769212162 1.2678354168 -4.4278315686 H 1.6194609153 0.6049786677 -5.0605638698 H 1.5987567542 2.1379983715 -4.6716515890 O 2.9543430402 0.3902739678 -0.7280960459 H 3.7025193857 0.0461315818 -0.1900995041 H 2.1160861261 0.2585363244 -0.2073905695 N -19.0558033300 0.5316309282 16.2286139802 H -19.3098836392 -0.0184015403 15.3614850550 H -18.4416685198 1.3480527334 15.9713717712 H -18.4532897116 -0.0757898460 16.8415968430 23 # ORCA AIMD Position Step 1418, t=1418.00 fs, E_Pot=-756.29966539 Hartree Al 2.3129328495 0.7480255217 -2.5294181082 O 2.2733804591 2.7350617022 -2.1843710341 H 2.9636811704 3.3957907071 -1.9242412664 H 1.4526987622 2.9277098018 -1.6842572519 O 4.2558272666 1.0229502512 -3.0296765407 H 4.5471449531 1.2678218268 -3.9385756787 H 5.0618002572 0.9111038032 -2.4945401811 O 0.7444487853 0.5365985360 -1.8152626291 H -0.1841924371 0.3451686518 -2.0448021293 H -19.8925947335 0.8033706473 16.7565929928 O 2.4985690178 -1.1213819765 -3.2328324388 H 3.2994432819 -1.6544402627 -3.4602983772 H 1.8358405718 -1.7428280191 -2.8552844747 O 1.9789847045 1.2688170102 -4.4294665428 H 1.6227531519 0.6067636588 -5.0644888310 H 1.5958844708 2.1379386914 -4.6772566230 O 2.9567233756 0.3894500167 -0.7322326251 H 3.7012400930 0.0478989965 -0.1982392832 H 2.1188380998 0.2583872012 -0.2111631202 N -19.0375837454 0.5315284719 16.2422312049 H -19.2678172412 -0.0189027803 15.3993674788 H -18.4443626337 1.3473096391 16.0007011521 H -18.4474808038 -0.0722421003 16.8599315867 23 # ORCA AIMD Position Step 1419, t=1419.00 fs, E_Pot=-756.29878034 Hartree Al 2.3192961770 0.7484882879 -2.5311369499 O 2.2777982309 2.7323348102 -2.1870145761 H 2.9726630079 3.3948395225 -1.9272094404 H 1.4600566932 2.9308920896 -1.6777218795 O 4.2638764908 1.0235209811 -3.0337284974 H 4.5594304538 1.2728196508 -3.9358926027 H 5.0677200222 0.9149520741 -2.4969405834 O 0.7485233123 0.5381897170 -1.8181524111 H -0.1807075669 0.3577548103 -2.0372688713 H -19.8714202485 0.7994088820 16.7795866921 O 2.5034820327 -1.1219574274 -3.2327404174 H 3.2971173853 -1.6551756997 -3.4674674956 H 1.8412316779 -1.7420971200 -2.8525793285 O 1.9810862337 1.2696360674 -4.4310557195 H 1.6262844730 0.6086998905 -5.0683611812 H 1.5928452744 2.1389374607 -4.6821426145 O 2.9590264600 0.3885413687 -0.7360999197 H 3.7014775463 0.0496212079 -0.2068102014 H 2.1223290123 0.2585442001 -0.2169168555 N -19.0188456255 0.5311173590 16.2561538420 H -19.2274494695 -0.0193588718 15.4344506565 H -18.4492704330 1.3489256106 16.0285483057 H -18.4438635755 -0.0685719120 16.8781814007 23 # ORCA AIMD Position Step 1420, t=1420.00 fs, E_Pot=-756.29780749 Hartree Al 2.3256510162 0.7490710480 -2.5329388916 O 2.2823779074 2.7296470454 -2.1896135115 H 2.9779756299 3.3898560144 -1.9316105856 H 1.4668046299 2.9350543363 -1.6708777622 O 4.2716257883 1.0240273880 -3.0379074664 H 4.5710288421 1.2783365474 -3.9340546119 H 5.0767081378 0.9185845577 -2.4966648357 O 0.7527058026 0.5397662638 -1.8211333434 H -0.1757407085 0.3710731263 -2.0301523440 H -19.8523532180 0.7965602231 16.8014219513 O 2.5084132721 -1.1224473433 -3.2325439362 H 3.2943990705 -1.6550427816 -3.4747507710 H 1.8457353618 -1.7415667379 -2.8503122709 O 1.9831897002 1.2703622068 -4.4326394415 H 1.6301598717 0.6106686488 -5.0720228988 H 1.5902376121 2.1399379961 -4.6857851054 O 2.9612028273 0.3876037548 -0.7398029746 H 3.7049557353 0.0504741049 -0.2144970779 H 2.1258164776 0.2588739400 -0.2241782404 N -18.9998409033 0.5305387911 16.2710078215 H -19.1914588758 -0.0239885058 15.4591162857 H -18.4523630798 1.3569059434 16.0533992826 H -18.4396960929 -0.0658788157 16.8981218756 23 # ORCA AIMD Position Step 1421, t=1421.00 fs, E_Pot=-756.29805526 Hartree Al 2.3319774669 0.7497697075 -2.5348330407 O 2.2870062960 2.7270326707 -2.1920990739 H 2.9802492954 3.3812393124 -1.9374216034 H 1.4743699095 2.9394779208 -1.6648773089 O 4.2791320232 1.0244388580 -3.0420787740 H 4.5822246756 1.2847194081 -3.9344107490 H 5.0875353303 0.9221253595 -2.4944565444 O 0.7571657732 0.5413534784 -1.8241745037 H -0.1715627581 0.3846490797 -2.0240485188 H -19.8353501130 0.7939880804 16.8207815500 O 2.5132528753 -1.1227894006 -3.2322054039 H 3.2929755233 -1.6550987665 -3.4826454585 H 1.8494563771 -1.7410682636 -2.8485719321 O 1.9852682142 1.2710617905 -4.4342460700 H 1.6344134822 0.6124854619 -5.0754313221 H 1.5885723269 2.1400268312 -4.6877548748 O 2.9632955379 0.3866680767 -0.7434210297 H 3.7121548514 0.0501366669 -0.2207286384 H 2.1282976393 0.2591389868 -0.2321588132 N -18.9808234316 0.5299116204 16.2871063752 H -19.1611947227 -0.0346319425 15.4697580025 H -18.4511051950 1.3731164933 16.0745009599 H -18.4324584293 -0.0650067831 16.9212832103 23 # ORCA AIMD Position Step 1422, t=1422.00 fs, E_Pot=-756.29874500 Hartree Al 2.3382538514 0.7505777078 -2.5368274158 O 2.2914985936 2.7244389184 -2.1944453965 H 2.9816116559 3.3707814585 -1.9441017454 H 1.4837586077 2.9434954877 -1.6606737489 O 4.2865199352 1.0247328907 -3.0461181414 H 4.5930797296 1.2920448872 -3.9373224441 H 5.0980023918 0.9258390060 -2.4918376330 O 0.7620270788 0.5429652890 -1.8272516017 H -0.1698568274 0.3981484733 -2.0193799590 H -19.8203063706 0.7909078300 16.8365436276 O 2.5179149699 -1.1229452137 -3.2316948278 H 3.2939595113 -1.6560813677 -3.4914831065 H 1.8526257469 -1.7403764917 -2.8475025713 O 1.9873137013 1.2717670666 -4.4358839561 H 1.6390240766 0.6139490848 -5.0786168832 H 1.5880759087 2.1388602372 -4.6878513523 O 2.9654340599 0.3857280861 -0.7469702754 H 3.7219700863 0.0489309616 -0.2258944507 H 2.1289253503 0.2590671661 -0.2400407816 N -18.9619516690 0.5292602442 16.3042678435 H -19.1362460962 -0.0490112377 15.4692118097 H -18.4453980725 1.3957350087 16.0921507256 H -18.4206103938 -0.0659652273 16.9481337818 23 # ORCA AIMD Position Step 1423, t=1423.00 fs, E_Pot=-756.29854036 Hartree Al 2.3444619091 0.7514848426 -2.5389286824 O 2.2956810522 2.7217590916 -2.1966783329 H 2.9849188691 3.3609516708 -1.9508584665 H 1.4950518773 2.9466794510 -1.6586328318 O 4.2939223254 1.0249103164 -3.0499744107 H 4.6033407460 1.3000434149 -3.9419703129 H 5.1060523013 0.9299746749 -2.4903403384 O 0.7673053008 0.5445965203 -1.8303583247 H -0.1707235530 0.4115209470 -2.0162161466 H -19.8071653128 0.7867193885 16.8480133892 O 2.5223837049 -1.1229181874 -3.2310079264 H 3.2973130211 -1.6580165558 -3.5012191185 H 1.8554936036 -1.7393221807 -2.8472343504 O 1.9893422086 1.2724633400 -4.4375421681 H 1.6439386972 0.6148959247 -5.0816416416 H 1.5885995396 2.1368264046 -4.6861619996 O 2.9677739230 0.3847494403 -0.7504093666 H 3.7322353989 0.0475919577 -0.2309953922 H 2.1274681019 0.2584432913 -0.2473195800 N -18.9432351096 0.5285431119 16.3220062368 H -19.1150745902 -0.0621753431 15.4646453986 H -18.4370222594 1.4199191132 16.1074750788 H -18.4039774374 -0.0676832272 16.9776940620 23 # ORCA AIMD Position Step 1424, t=1424.00 fs, E_Pot=-756.29765734 Hartree Al 2.3505910330 0.7524799959 -2.5411436299 O 2.2994795618 2.7188957845 -2.1988582514 H 2.9924728946 3.3537252476 -1.9570845084 H 1.5073604178 2.9489391153 -1.6584120287 O 4.3014254018 1.0249957778 -3.0536868997 H 4.6125545776 1.3082153671 -3.9468043617 H 5.1106664210 0.9346521200 -2.4908458004 O 0.7729069241 0.5462263074 -1.8335069829 H -0.1726033217 0.4249704339 -2.0142933306 H -19.7959461349 0.7810554859 16.8550230294 O 2.5267224092 -1.1227484249 -3.2301707280 H 3.3018771467 -1.6602187512 -3.5114141472 H 1.8582313883 -1.7378742949 -2.8478261748 O 1.9913909435 1.2730956557 -4.4391975375 H 1.6490998280 0.6152594716 -5.0845582536 H 1.5896788361 2.1348810145 -4.6830129180 O 2.9704247792 0.3836917063 -0.7536731367 H 3.7407357684 0.0468430691 -0.2370063538 H 2.1244868050 0.2571669694 -0.2539805443 N -18.9245637465 0.5277115815 16.3398484897 H -19.0959256838 -0.0693133216 15.4635195692 H -18.4282334597 1.4400810664 16.1218736750 H -18.3835180705 -0.0683415748 17.0078913227 23 # ORCA AIMD Position Step 1425, t=1425.00 fs, E_Pot=-756.29727933 Hartree Al 2.3566379386 0.7535523834 -2.5434795071 O 2.3029794617 2.7158303862 -2.2010476208 H 3.0047659137 3.3494947690 -1.9627392046 H 1.5191091522 2.9505063049 -1.6590877741 O 4.3090288216 1.0250264568 -3.0573580296 H 4.6202865062 1.3160413748 -3.9502863601 H 5.1122529437 0.9398186787 -2.4932597529 O 0.7786848836 0.5478292933 -1.8367155067 H -0.1731708324 0.4387694209 -2.0132210822 H -19.7866586761 0.7737534303 16.8578725668 O 2.5310387472 -1.1224872930 -3.2292293325 H 3.3059728939 -1.6616705557 -3.5214086701 H 1.8608723137 -1.7361650081 -2.8492455644 O 1.9935051932 1.2735931721 -4.4408236175 H 1.6544548971 0.6151056147 -5.0873833507 H 1.5907305710 2.1341135761 -4.6788386325 O 2.9734031266 0.3825314891 -0.7567116744 H 3.7461219431 0.0470258499 -0.2443215659 H 2.1211678774 0.2552517994 -0.2604279699 N -18.9058021826 0.5267387442 16.3575035939 H -19.0773604250 -0.0675108029 15.4709678509 H -18.4206492254 1.4519479221 16.1365222868 H -18.3607275869 -0.0660481146 17.0363449494 23 # ORCA AIMD Position Step 1426, t=1426.00 fs, E_Pot=-756.29802067 Hartree Al 2.3626024257 0.7546915664 -2.5459426527 O 2.3064014483 2.7126461619 -2.2032824207 H 3.0201671988 3.3468838104 -1.9683787576 H 1.5286565794 2.9517903525 -1.6595434112 O 4.3166344807 1.0250359382 -3.0611041635 H 4.6263306714 1.3231918059 -3.9515523474 H 5.1124971664 0.9452778384 -2.4965691376 O 0.7845118314 0.5493851291 -1.8399916144 H -0.1705734465 0.4530777954 -2.0127104294 H -19.7791900617 0.7648040885 16.8572105726 O 2.5354305193 -1.1221687925 -3.2282305394 H 3.3081766725 -1.6615299896 -3.5305979810 H 1.8633282112 -1.7344378808 -2.8513928969 O 1.9957208507 1.2739026195 -4.4423980839 H 1.6599479066 0.6146255643 -5.0901045599 H 1.5913046624 2.1352105261 -4.6740263292 O 2.9766283216 0.3812766072 -0.7595188091 H 3.7483618155 0.0479336661 -0.2525108188 H 2.1188903466 0.2527756631 -0.2672195209 N -18.8868814145 0.5256280258 16.3748782393 H -19.0584054940 -0.0562237993 15.4889506189 H -18.4147983319 1.4536159945 16.1521063327 H -18.3370457950 -0.0594828146 17.0611289642 23 # ORCA AIMD Position Step 1427, t=1427.00 fs, E_Pot=-756.29927024 Hartree Al 2.3684769369 0.7558863353 -2.5485341964 O 2.3099942296 2.7094895369 -2.2055590338 H 3.0358304051 3.3436420628 -1.9747956646 H 1.5350744574 2.9531139612 -1.6590240938 O 4.3240774215 1.0250401417 -3.0650010370 H 4.6308436948 1.3296618278 -3.9507978093 H 5.1136868457 0.9507747374 -2.4993000442 O 0.7903386530 0.5508844500 -1.8433278882 H -0.1642497722 0.4678534147 -2.0127008467 H -19.7732042150 0.7543264174 16.8539452412 O 2.5399402422 -1.1217909122 -3.2272039692 H 3.3079433689 -1.6595397290 -3.5386777301 H 1.8654673401 -1.7329419829 -2.8541475159 O 1.9980531221 1.2740170673 -4.4439075018 H 1.6654892137 0.6140761883 -5.0927221483 H 1.5912810992 2.1380594639 -4.6688096078 O 2.9799597115 0.3799684424 -0.7621444597 H 3.7486839285 0.0488526276 -0.2603951004 H 2.1186815306 0.2498099074 -0.2747439928 N -18.8678521657 0.5244225080 16.3920580368 H -19.0385995008 -0.0373354196 15.5160109326 H -18.4100267464 1.4459686425 16.1687160721 H -18.3134061358 -0.0483607199 17.0813369976 23 # ORCA AIMD Position Step 1428, t=1428.00 fs, E_Pot=-756.29971858 Hartree Al 2.3742527448 0.7571271228 -2.5512540962 O 2.3139170317 2.7065036463 -2.2078365683 H 3.0490725054 3.3378474875 -1.9825869653 H 1.5386734250 2.9545086218 -1.6575515117 O 4.3311968971 1.0250294989 -3.0690437938 H 4.6343338481 1.3357831149 -3.9492036657 H 5.1176795869 0.9561181430 -2.5002604652 O 0.7962127847 0.5523278789 -1.8467009134 H -0.1552356590 0.4828863385 -2.0133896006 H -19.7681271998 0.7425538606 16.8491739988 O 2.5445390429 -1.1213141397 -3.2261503025 H 3.3058022187 -1.6561548856 -3.5457695081 H 1.8672076210 -1.7318339227 -2.8574227540 O 2.0004958055 1.2739798351 -4.4453463924 H 1.6709563044 0.6137275622 -5.0952733270 H 1.5908973036 2.1417406629 -4.6632581230 O 2.9832585955 0.3786676687 -0.7646817167 H 3.7489772976 0.0488307253 -0.2664735867 H 2.1208533207 0.2463580597 -0.2829931068 N -18.8488791979 0.5232076544 16.4092988211 H -19.0179811460 -0.0149665624 15.5473696996 H -18.4046514294 1.4325876814 16.1858732766 H -18.2900119665 -0.0335596169 17.0973155753 23 # ORCA AIMD Position Step 1429, t=1429.00 fs, E_Pot=-756.29885509 Hartree Al 2.3799256110 0.7584040487 -2.5541021293 O 2.3181855321 2.7037760872 -2.2100588181 H 3.0584543199 3.3287428000 -1.9918888458 H 1.5408446485 2.9556939897 -1.6558710927 O 4.3379114961 1.0249725684 -3.0731390240 H 4.6374946787 1.3420814463 -3.9483985941 H 5.1249543467 0.9612789916 -2.4992551500 O 0.8022552456 0.5537212292 -1.8500821935 H -0.1456747229 0.4979273454 -2.0151325079 H -19.7632061981 0.7298182429 16.8441127659 O 2.5491411216 -1.1206745981 -3.2250411658 H 3.3031248391 -1.6523836007 -3.5523854645 H 1.8685798156 -1.7311136851 -2.8612017953 O 2.0030334578 1.2738633865 -4.4467129542 H 1.6762018772 0.6137961155 -5.0978566420 H 1.5905751871 2.1449460560 -4.6573636929 O 2.9864568540 0.3774291220 -0.7672310054 H 3.7508314788 0.0470883034 -0.2695582008 H 2.1249247792 0.2423309078 -0.2915408826 N -18.8301963438 0.5221010646 16.4269856097 H -18.9969690786 0.0052078304 15.5757489047 H -18.3963663859 1.4190490426 16.2026996979 H -18.2663332147 -0.0169452788 17.1105798969 23 # ORCA AIMD Position Step 1430, t=1430.00 fs, E_Pot=-756.29790145 Hartree Al 2.3854986569 0.7597082589 -2.5570807303 O 2.3226848841 2.7013089353 -2.2121832268 H 3.0642248063 3.3170199452 -2.0023227417 H 1.5434324164 2.9562370660 -1.6550578248 O 4.3442495338 1.0248334576 -3.0771419498 H 4.6409534891 1.3490189923 -3.9497212488 H 5.1344237858 0.9663796052 -2.4972570585 O 0.8085939419 0.5550693665 -1.8534467458 H -0.1378007507 0.5127833434 -2.0182859613 H -19.7576491163 0.7165399458 16.8400379224 O 2.5536423638 -1.1198082650 -3.2238352293 H 3.3015262032 -1.6493786453 -3.5591875512 H 1.8697278431 -1.7306442065 -2.8655264860 O 2.0056558395 1.2737351800 -4.4480030822 H 1.6810754143 0.6144286032 -5.1006032463 H 1.5906863236 2.1465337677 -4.6511578304 O 2.9896049913 0.3762763867 -0.7698561966 H 3.7546257897 0.0434001622 -0.2693523038 H 2.1297932516 0.2375625107 -0.2996490505 N -18.8120466185 0.5212193053 16.4454489812 H -18.9759032277 0.0178081418 15.5940819345 H -18.3830827312 1.4111295773 16.2182992476 H -18.2413395684 -0.0009581092 17.1234053849 23 # ORCA AIMD Position Step 1431, t=1431.00 fs, E_Pot=-756.29805674 Hartree Al 2.3909790893 0.7610297947 -2.5601923786 O 2.3272242358 2.6990187863 -2.2142070300 H 3.0681938698 3.3046309563 -2.0131002251 H 1.5479302795 2.9557994629 -1.6559598556 O 4.3503180818 1.0245940092 -3.0809283635 H 4.6450118707 1.3567216250 -3.9535076151 H 5.1440787002 0.9716067552 -2.4959289907 O 0.8152809487 0.5563702335 -1.8567813090 H -0.1327295381 0.5273781621 -2.0230115411 H -19.7507915264 0.7031901449 16.8381937850 O 2.5579695410 -1.1186800959 -3.2225031047 H 3.3020924869 -1.6479099015 -3.5666469482 H 1.8708416579 -1.7302269038 -2.8704538467 O 2.0083670853 1.2736286912 -4.4492071251 H 1.6854470175 0.6157031699 -5.1036397238 H 1.5913456408 2.1459903911 -4.6447934904 O 2.9928560660 0.3751929609 -0.7725565043 H 3.7593043379 0.0381967708 -0.2665942632 H 2.1341757010 0.2318788873 -0.3065470143 N -18.7946163996 0.5206315490 16.4646750472 H -18.9543461428 0.0203284934 15.5996301848 H -18.3640746194 1.4122284696 16.2323048412 H -18.2140538776 0.0120728815 17.1380492370 23 # ORCA AIMD Position Step 1432, t=1432.00 fs, E_Pot=-756.29857799 Hartree Al 2.3963733938 0.7623555452 -2.5634356318 O 2.3316196916 2.6967706723 -2.2161764614 H 3.0729470348 3.2940998673 -2.0232694118 H 1.5548713021 2.9543400988 -1.6587667954 O 4.3562379217 1.0242691351 -3.0844564032 H 4.6495409530 1.3648449240 -3.9588677779 H 5.1520352684 0.9770926943 -2.4968114509 O 0.8222449513 0.5576166323 -1.8600877614 H -0.1297892017 0.5416978433 -2.0291637996 H -19.7422440538 0.6902486485 16.8396975068 O 2.5621179057 -1.1173040598 -3.2210514640 H 3.3048186437 -1.6479710452 -3.5747385098 H 1.8720657462 -1.7296958669 -2.8759923553 O 2.0111873885 1.2735308973 -4.4503105673 H 1.6892230161 0.6176364475 -5.1070488288 H 1.5923307160 2.1436265734 -4.6385694712 O 2.9963859718 0.3741332755 -0.7752690546 H 3.7630194802 0.0323105260 -0.2626621815 H 2.1371878972 0.2252119060 -0.3117851591 N -18.7779539484 0.5203504064 16.4841864934 H -18.9308873230 0.0142977105 15.5960483929 H -18.3406805617 1.4216041920 16.2452632087 H -18.1842940107 0.0207057498 17.1558000690 23 # ORCA AIMD Position Step 1433, t=1433.00 fs, E_Pot=-756.29828682 Hartree Al 2.4016904866 0.7636706861 -2.5668062705 O 2.3357853384 2.6944391061 -2.2181722560 H 3.0805821730 3.2874565390 -2.0320941730 H 1.5636898109 2.9521831573 -1.6628872945 O 4.3620900011 1.0238996406 -3.0877811178 H 4.6541004327 1.3727353501 -3.9641439686 H 5.1573346565 0.9828699776 -2.5006727164 O 0.8293214929 0.5587982237 -1.8633793613 H -0.1269564492 0.5557622612 -2.0363611499 H -19.7318653348 0.6780997685 16.8453653898 O 2.5661559756 -1.1157387806 -3.2195225501 H 3.3086263060 -1.6487880725 -3.5829392496 H 1.8734439256 -1.7289654588 -2.8820982392 O 2.0141489319 1.2733899830 -4.4513008794 H 1.6923722758 0.6202100756 -5.1108477079 H 1.5931428435 2.1404239107 -4.6328472859 O 3.0003081972 0.3730434364 -0.7778960939 H 3.7640980707 0.0265613430 -0.2589501327 H 2.1387474702 0.2176718837 -0.3154806769 N -18.7619060598 0.5203583543 16.5032962254 H -18.9038247185 0.0037955697 15.5909670698 H -18.3158534122 1.4350503772 16.2584904042 H -18.1531874781 0.0249279083 17.1763407175 23 # ORCA AIMD Position Step 1434, t=1434.00 fs, E_Pot=-756.29737083 Hartree Al 2.4069444381 0.7649610387 -2.5702992775 O 2.3398043333 2.6919729682 -2.2202838548 H 3.0914090621 3.2852268607 -2.0393453940 H 1.5729473029 2.9499484524 -1.6671055272 O 4.3678817598 1.0235359910 -3.0910252050 H 4.6581896951 1.3797094095 -3.9677211027 H 5.1603218253 0.9888488372 -2.5072083454 O 0.8363334261 0.5599087445 -1.8666730008 H -0.1220030918 0.5695418662 -2.0441738290 H -19.7197050713 0.6670043782 16.8556661046 O 2.5701922721 -1.1140603757 -3.2179795889 H 3.3119638411 -1.6492250175 -3.5904617165 H 1.8749034433 -1.7280407082 -2.8886626547 O 2.0172853047 1.2731420960 -4.4521741265 H 1.6949256085 0.6233775888 -5.1149845135 H 1.5932231457 2.1375906928 -4.6279497227 O 3.0046230041 0.3718801920 -0.7803426048 H 3.7618635246 0.0213975314 -0.2563161475 H 2.1396100793 0.2095768375 -0.3183255625 N -18.7461449892 0.5206171987 16.5214480125 H -18.8720339715 -0.0069303130 15.5919006509 H -18.2928881442 1.4473416999 16.2734953448 H -18.1230010603 0.0259858565 17.1979723388 23 # ORCA AIMD Position Step 1435, t=1435.00 fs, E_Pot=-756.29689127 Hartree Al 2.4121526379 0.7662138791 -2.5739086004 O 2.3439040287 2.6894202978 -2.2225789610 H 3.1036821967 3.2862640859 -2.0453159577 H 1.5809853779 2.9483281018 -1.6700477350 O 4.3735417069 1.0232167709 -3.0943250542 H 4.6614803651 1.3853509755 -3.9687546719 H 5.1624824621 0.9948547789 -2.5151608624 O 0.8431648973 0.5609452778 -1.8699780953 H -0.1136403434 0.5829658544 -2.0523178452 H -19.7058623755 0.6570804679 16.8706817780 O 2.5743240060 -1.1123315162 -3.2164804320 H 3.3135725423 -1.6483209634 -3.5966306663 H 1.8762942025 -1.7269685835 -2.8955441325 O 2.0206151705 1.2727469048 -4.4529403415 H 1.6969651252 0.6270632119 -5.1193587616 H 1.5922208145 2.1359900588 -4.6240448684 O 3.0092230032 0.3706250484 -0.7825479004 H 3.7569362963 0.0167326760 -0.2548273689 H 2.1409653662 0.2013822976 -0.3213250686 N -18.7302912637 0.5210618066 16.5383713495 H -18.8353212846 -0.0148714494 15.6037684330 H -18.2743243134 1.4544344597 16.2914194466 H -18.0963565858 0.0256986500 17.2185072720 23 # ORCA AIMD Position Step 1436, t=1436.00 fs, E_Pot=-756.29751627 Hartree Al 2.4173298141 0.7674173440 -2.5776244284 O 2.3483382502 2.6869013221 -2.2250786604 H 3.1145626204 3.2885206251 -2.0505534424 H 1.5867708519 2.9477716211 -1.6708116855 O 4.3789466358 1.0229547879 -3.0977731979 H 4.6639456650 1.3896750217 -3.9675368639 H 5.1658002774 1.0006788593 -2.5228172167 O 0.8497963114 0.5619058489 -1.8732891236 H -0.1021059639 0.5959467782 -2.0607567380 H -19.6903641004 0.6483098497 16.8900957611 O 2.5785940072 -1.1105819395 -3.2150580041 H 3.3130456069 -1.6456898718 -3.6011724284 H 1.8774594934 -1.7257689120 -2.9025945600 O 2.0241280581 1.2722143244 -4.4536249521 H 1.6986058165 0.6311484236 -5.1238445896 H 1.5901986590 2.1357278018 -4.6210882425 O 3.0139390701 0.3692886990 -0.7845015219 H 3.7510317891 0.0120039101 -0.2538320891 H 2.1438495866 0.1935662358 -0.3254177391 N -18.7140481152 0.5216060359 16.5540722133 H -18.7943755896 -0.0187033504 15.6281401368 H -18.2613991378 1.4545720951 16.3127317243 H -18.0753249800 0.0257119310 17.2362358127 23 # ORCA AIMD Position Step 1437, t=1437.00 fs, E_Pot=-756.29878330 Hartree Al 2.4224868485 0.7685600016 -2.5814323173 O 2.3532563348 2.6845568269 -2.2277450735 H 3.1215404567 3.2901237634 -2.0555553657 H 1.5905017858 2.9482432429 -1.6694404694 O 4.3839799859 1.0227315085 -3.1013736381 H 4.6658575441 1.3931447625 -3.9654183482 H 5.1717888014 1.0061463606 -2.5287643296 O 0.8562973362 0.5627838923 -1.8765824847 H -0.0891206524 0.6084591667 -2.0697207602 H -19.6730874500 0.6405247474 16.9131794912 O 2.5829733369 -1.1088036168 -3.2137085056 H 3.3110045972 -1.6416660794 -3.6043565199 H 1.8782973887 -1.7243796731 -2.9097044047 O 2.0277823314 1.2716060528 -4.4542663028 H 1.6999843446 0.6354750639 -5.1283130791 H 1.5876407162 2.1361279818 -4.6188336532 O 3.0186088068 0.3679043102 -0.7862372247 H 3.7462967805 0.0064274455 -0.2523376399 H 2.1486714646 0.1864898595 -0.3311587591 N -18.6972917130 0.5221628984 16.5687919940 H -18.7505444040 -0.0189138688 15.6631144049 H -18.2538918528 1.4486179182 16.3371494490 H -18.0607892976 0.0270292595 17.2505582134 23 # ORCA AIMD Position Step 1438, t=1438.00 fs, E_Pot=-756.29942228 Hartree Al 2.4276312969 0.7696311723 -2.5853152776 O 2.3586414212 2.6824975979 -2.2304958216 H 3.1235196064 3.2901802894 -2.0605598259 H 1.5935532547 2.9491966609 -1.6669258163 O 4.3885971114 1.0225094497 -3.1050338383 H 4.6676635213 1.3964665140 -3.9642814637 H 5.1806260015 1.0111374489 -2.5325737852 O 0.8627794583 0.5635706084 -1.8798276250 H -0.0770439577 0.6205227623 -2.0795618975 H -19.6538798390 0.6334372788 16.9388640956 O 2.5873749359 -1.1069596154 -3.2123993706 H 3.3088777922 -1.6371627249 -3.6068878273 H 1.8787960270 -1.7226527655 -2.9167904961 O 2.0315186280 1.2710113207 -4.4549092883 H 1.7012501542 0.6398425122 -5.1326370432 H 1.5852727879 2.1361218585 -4.6169394045 O 3.0231536495 0.3665044918 -0.7878030566 H 3.7443665375 -0.0005701253 -0.2496477579 H 2.1549573437 0.1803168405 -0.3385361618 N -18.6800899441 0.5226674686 16.5829760534 H -18.7055666980 -0.0178267356 15.7034522146 H -18.2501791729 1.4399506796 16.3637000483 H -18.0521319437 0.0297900636 17.2622905927 23 # ORCA AIMD Position Step 1439, t=1439.00 fs, E_Pot=-756.29880084 Hartree Al 2.4327739076 0.7706215153 -2.5892583654 O 2.3643381248 2.6807686273 -2.2332421684 H 3.1211959292 3.2890666177 -2.0655011546 H 1.5977327932 2.9498250861 -1.6646830703 O 4.3928533988 1.0222535731 -3.1086137769 H 4.6697480416 1.4002503152 -3.9656732308 H 5.1910213681 1.0155936995 -2.5349426804 O 0.8693244758 0.5642571598 -1.8830022245 H -0.0676600893 0.6321897451 -2.0905456299 H -19.6327784309 0.6266607517 16.9658808708 O 2.5916975660 -1.1050054586 -3.2110870565 H 3.3082856116 -1.6332560564 -3.6096116419 H 1.8790078238 -1.7204011785 -2.9238010040 O 2.0352818589 1.2705097904 -4.4555984385 H 1.7025634716 0.6440313207 -5.1366974266 H 1.5837605062 2.1348137009 -4.6150842828 O 3.0276218189 0.3650997521 -0.7892272132 H 3.7456217786 -0.0090072354 -0.2458725872 H 2.1614800231 0.1749833723 -0.3470284435 N -18.6626589176 0.5230967617 16.5971974453 H -18.6611659498 -0.0191609288 15.7415735402 H -18.2476623446 1.4336678404 16.3909873289 H -18.0473131059 0.0333237961 17.2735947001 23 # ORCA AIMD Position Step 1440, t=1440.00 fs, E_Pot=-756.29792104 Hartree Al 2.4379334824 0.7715224747 -2.5932500410 O 2.3701262054 2.6793390938 -2.2359273211 H 3.1167937124 3.2882632266 -2.0700715244 H 1.6043976082 2.9493911220 -1.6638925183 O 4.3968775575 1.0219547289 -3.1120051340 H 4.6722072308 1.4046679383 -3.9700390154 H 5.2008763235 1.0194913533 -2.5372237643 O 0.8759245389 0.5648397858 -1.8861042426 H -0.0612430619 0.6434619602 -2.1026467938 H -19.6102012723 0.6197608395 16.9929282519 O 2.5958767691 -1.1029166988 -3.2097445774 H 3.3102929172 -1.6306623955 -3.6130989877 H 1.8790063892 -1.7174703336 -2.9306964275 O 2.0390376218 1.2701433680 -4.4563723251 H 1.7040914911 0.6478214950 -5.1403814844 H 1.5834700502 2.1319103048 -4.6130593928 O 3.0321653014 0.3636704007 -0.7905014460 H 3.7491194827 -0.0182934692 -0.2419868409 H 2.1667173504 0.1702731709 -0.3558500614 N -18.6452647121 0.5234649518 16.6119643407 H -18.6186973167 -0.0265234571 15.7702153531 H -18.2436795506 1.4347716845 16.4176530942 H -18.0433825206 0.0364702763 17.2874665347 23 # ORCA AIMD Position Step 1441, t=1441.00 fs, E_Pot=-756.29793355 Hartree Al 2.4431327336 0.7723254896 -2.5972799203 O 2.3758084343 2.6781260546 -2.2385438524 H 3.1132050854 3.2897344931 -2.0738861571 H 1.6138583428 2.9474765191 -1.6650286237 O 4.4008109048 1.0216390284 -3.1151892502 H 4.6747749218 1.4093296655 -3.9765084887 H 5.2082824409 1.0228141811 -2.5406823686 O 0.8824696065 0.5653229400 -1.8891528669 H -0.0564389037 0.6542191220 -2.1154756313 H -19.5870961149 0.6123401513 17.0188396100 O 2.5999183968 -1.1007103412 -3.2083834660 H 3.3148611878 -1.6293536402 -3.6173187017 H 1.8788559841 -1.7137893106 -2.9374336066 O 2.0427773690 1.2699055036 -4.4572597234 H 1.7059973062 0.6510027520 -5.1435849905 H 1.5843625211 2.1278820503 -4.6108090155 O 3.0369592368 0.3621776153 -0.7915878346 H 3.7532160736 -0.0275187415 -0.2393772619 H 2.1694639558 0.1659611407 -0.3642933161 N -18.6280812934 0.5237841492 16.6274561354 H -18.5791107601 -0.0410107618 15.7862207410 H -18.2366754681 1.4456547757 16.4428877123 H -18.0373827017 0.0381593525 17.3067354206 23 # ORCA AIMD Position Step 1442, t=1442.00 fs, E_Pot=-756.29831070 Hartree Al 2.4483909237 0.7730213880 -2.6013328661 O 2.3813004378 2.6770516552 -2.2411288213 H 3.1126925076 3.2949310949 -2.0767298797 H 1.6251697684 2.9440964659 -1.6676538262 O 4.4047457209 1.0213569385 -3.1182426706 H 4.6769508588 1.4134598471 -3.9833462129 H 5.2123074001 1.0255434402 -2.5459067761 O 0.8887965397 0.5657180196 -1.8921795297 H -0.0510470600 0.6642344016 -2.1284026496 H -19.5648536725 0.6041144111 17.0426867599 O 2.6038953285 -1.0984427660 -3.2070552908 H 3.3208986226 -1.6285969054 -3.6216439712 H 1.8785635286 -1.7094118830 -2.9439480411 O 2.0465138805 1.2697502755 -4.4582782944 H 1.7084163666 0.6533808423 -5.1462351816 H 1.5860436311 2.1238121282 -4.6084166633 O 3.0421068378 0.3605835652 -0.7924405832 H 3.7564357856 -0.0358934481 -0.2391900289 H 2.1694126598 0.1619688281 -0.3720574583 N -18.6110670707 0.5240292359 16.6434458630 H -18.5432203904 -0.0599300426 15.7923482126 H -18.2268687694 1.4644953837 16.4666733803 H -18.0274635342 0.0381531374 17.3327469553 23 # ORCA AIMD Position Step 1443, t=1443.00 fs, E_Pot=-756.29796949 Hartree Al 2.4537269354 0.7736012365 -2.6053902403 O 2.3866834106 2.6761018480 -2.2437417587 H 3.1157675855 3.3038921888 -2.0787636138 H 1.6364401048 2.9396433778 -1.6705809970 O 4.4086907565 1.0211594520 -3.1212998427 H 4.6782531300 1.4162701154 -3.9888063132 H 5.2133263995 1.0276632447 -2.5525656856 O 0.8947676787 0.5660367989 -1.8952114128 H -0.0432451841 0.6732855293 -2.1408423135 H -19.5449081697 0.5949339850 17.0637819247 O 2.6079116920 -1.0961853718 -3.2058298013 H 3.3268219048 -1.6273534563 -3.6251617652 H 1.8781027062 -1.7044801571 -2.9501779596 O 2.0502708233 1.2696179670 -4.4594369688 H 1.7114376419 0.6547992047 -5.1483090914 H 1.5879687718 2.1209595582 -4.6060402478 O 3.0475881261 0.3588682916 -0.7930319046 H 3.7580985065 -0.0430965986 -0.2418541016 H 2.1673590047 0.1584296299 -0.3793488343 N -18.5939630240 0.5241456104 16.6595402069 H -18.5118121985 -0.0782325039 15.7950519536 H -18.2158152228 1.4861604742 16.4895561026 H -18.0135250928 0.0374453811 17.3645802974 23 # ORCA AIMD Position Step 1444, t=1444.00 fs, E_Pot=-756.29698840 Hartree Al 2.4591623104 0.7740595744 -2.6094347180 O 2.3921708901 2.6753483085 -2.2464335608 H 3.1210234024 3.3150856781 -2.0805238773 H 1.6456028329 2.9346545857 -1.6724067687 O 4.4125698038 1.0210748324 -3.1244988463 H 4.6784519482 1.4173172059 -3.9919233343 H 5.2128739256 1.0291677597 -2.5595210795 O 0.9003338436 0.5662847728 -1.8982589900 H -0.0325125606 0.6812682807 -2.1525021546 H -19.5281449496 0.5847547059 17.0815582609 O 2.6120554972 -1.0939927174 -3.2047652368 H 3.3313177459 -1.6248137671 -3.6271102631 H 1.8774568582 -1.6991625264 -2.9560817489 O 2.0540675706 1.2694682971 -4.4607407575 H 1.7150981676 0.6551703200 -5.1498315173 H 1.5897452014 2.1201808683 -4.6038259053 O 3.0532687855 0.3570415846 -0.7933752097 H 3.7585888093 -0.0494391406 -0.2468926559 H 2.1648608634 0.1556204596 -0.3866969352 N -18.5764257457 0.5240716147 16.6754767867 H -18.4854506676 -0.0910290970 15.8008311847 H -18.2053630424 1.5047255589 16.5121796436 H -17.9969625669 0.0379711992 17.3993809081 23 # ORCA AIMD Position Step 1445, t=1445.00 fs, E_Pot=-756.29639758 Hartree Al 2.4647184407 0.7743943849 -2.6134495478 O 2.3979898591 2.6749207178 -2.2492166844 H 3.1260853260 3.3261783740 -2.0826900989 H 1.6513648675 2.9294877396 -1.6722197215 O 4.4162543717 1.0210966957 -3.1279269977 H 4.6776863616 1.4166875697 -3.9928995116 H 5.2129948336 1.0300654185 -2.5652992803 O 0.9055501735 0.5664585018 -1.9013123446 H -0.0198383167 0.6882474496 -2.1634720244 H -19.5145419062 0.5736085902 17.0954642564 O 2.6163613581 -1.0918826593 -3.2038876910 H 3.3338911411 -1.6207778522 -3.6272019217 H 1.8766639862 -1.6935920387 -2.9616445005 O 2.0579060893 1.2693046042 -4.4621946187 H 1.7193776457 0.6544902643 -5.1508728806 H 1.5913484580 2.1215303338 -4.6018548922 O 3.0589545187 0.3551451598 -0.7935331654 H 3.7591439614 -0.0557620725 -0.2531042595 H 2.1635932829 0.1538159598 -0.3946174112 N -18.5581987786 0.5237562481 16.6912319551 H -18.4642470734 -0.0951827504 15.8139633033 H -18.1968237256 1.5156907742 16.5349155371 H -17.9797170392 0.0417665445 17.4335938632 23 # ORCA AIMD Position Step 1446, t=1446.00 fs, E_Pot=-756.29691069 Hartree Al 2.4704102315 0.7746065406 -2.6174166041 O 2.4042557073 2.6749542884 -2.2520472132 H 3.1288736101 3.3351091276 -2.0858006463 H 1.6538657632 2.9240881450 -1.6701338039 O 4.4196218552 1.0211852578 -3.1315784840 H 4.6764471948 1.4149765679 -3.9930277745 H 5.2152809576 1.0303806155 -2.5687884787 O 0.9105456251 0.5665472505 -1.9043446713 H -0.0072759652 0.6944301515 -2.1741419576 H -19.5031727746 0.5616062268 17.1049669477 O 2.6207948136 -1.0898327314 -3.2031844843 H 3.3350450028 -1.6157746075 -3.6257397067 H 1.8758360980 -1.6878375927 -2.9668743198 O 2.0617663498 1.2691750388 -4.4638038550 H 1.7242033370 0.6528498453 -5.1515308969 H 1.5931416300 2.1242348510 -4.6001479575 O 3.0644662905 0.3532424494 -0.7936030116 H 3.7612499939 -0.0631020987 -0.2590454672 H 2.1647040995 0.1531352610 -0.4032967168 N -18.5392260114 0.5231734786 16.7069816866 H -18.4477560490 -0.0898287204 15.8357495295 H -18.1906321253 1.5170825897 16.5577083263 H -17.9633791232 0.0501893451 17.4641827059 23 # ORCA AIMD Position Step 1447, t=1447.00 fs, E_Pot=-756.29808938 Hartree Al 2.4762454773 0.7747002193 -2.6213166490 O 2.4109168762 2.6755358571 -2.2548359298 H 3.1284945616 3.3408938907 -2.0900651923 H 1.6546083351 2.9180239894 -1.6672744059 O 4.4226151460 1.0212817458 -3.1353473450 H 4.6754293635 1.4130615219 -3.9941662172 H 5.2200505590 1.0301562651 -2.5698397667 O 0.9154557611 0.5665386659 -1.9073230374 H 0.0029971436 0.7000653753 -2.1849749536 H -19.4926019611 0.5489614490 17.1097228406 O 2.6252650037 -1.0877912742 -3.2026127979 H 3.3360520537 -1.6108908977 -3.6234917582 H 1.8751404257 -1.6819199333 -2.9717942457 O 2.0656148106 1.2691490810 -4.4655712106 H 1.7294663294 0.6504383049 -5.1519031490 H 1.5956823637 2.1270655089 -4.5987193437 O 3.0697152460 0.3513938486 -0.7936821029 H 3.7657851895 -0.0721888034 -0.2637046947 H 2.1684356491 0.1534493803 -0.4124205587 N -18.5196783578 0.5223336258 16.7230306157 H -18.4349585717 -0.0764685543 15.8643634826 H -18.1863120514 1.5098121942 16.5800707732 H -17.9486507440 0.0634750123 17.4894302373 23 # ORCA AIMD Position Step 1448, t=1448.00 fs, E_Pot=-756.29870866 Hartree Al 2.4822240642 0.7746831454 -2.6251300912 O 2.4177877343 2.6766663638 -2.2574888209 H 3.1255436153 3.3439591141 -2.0953158154 H 1.6556871088 2.9107433620 -1.6652047314 O 4.4252688859 1.0213326174 -3.1390762165 H 4.6752828901 1.4117139336 -3.9978843749 H 5.2262153941 1.0294594043 -2.5693776319 O 0.9203539545 0.5664289247 -1.9102310014 H 0.0098510661 0.7052935836 -2.1961842539 H -19.4814485481 0.5359925219 17.1098135237 O 2.6296667286 -1.0856999571 -3.2021217201 H 3.3383996307 -1.6073623071 -3.6213635035 H 1.8747248832 -1.6758604932 -2.9764258525 O 2.0694234710 1.2692840239 -4.4674949938 H 1.7350396211 0.6475184923 -5.1520749658 H 1.5994312435 2.1288977684 -4.5976389865 O 3.0747465734 0.3496327590 -0.7938359300 H 3.7724442055 -0.0830776467 -0.2669628147 H 2.1740646594 0.1543831280 -0.4212190767 N -18.4999016766 0.5212877608 16.7397574896 H -18.4243162432 -0.0588178210 15.8950401078 H -18.1826284802 1.4975444532 16.6011869149 H -17.9351621889 0.0806507744 17.5092996400 23 # ORCA AIMD Position Step 1449, t=1449.00 fs, E_Pot=-756.29822524 Hartree Al 2.4883450520 0.7745643610 -2.6288414140 O 2.4246280069 2.6782511612 -2.2599519348 H 3.1218999022 3.3459943840 -2.1010663416 H 1.6588222381 2.9019014030 -1.6651867567 O 4.4276880116 1.0213150618 -3.1426422804 H 4.6763562246 1.4111978117 -4.0045985570 H 5.2319084343 1.0283814651 -2.5689480219 O 0.9252159360 0.5662306497 -1.9130848973 H 0.0138214326 0.7100292583 -2.2075152502 H -19.4688893198 0.5231052083 17.1059243667 O 2.6339350074 -1.0835231844 -3.2016823668 H 3.3430184996 -1.6060086384 -3.6199331005 H 1.8746813720 -1.6697247978 -2.9807700973 O 2.0731873112 1.2695980837 -4.4695679231 H 1.7407954416 0.6443900978 -5.1521155051 H 1.6045166406 2.1291841052 -4.5970814000 O 3.0797226873 0.3479565461 -0.7940890467 H 3.7797989290 -0.0951199430 -0.2695640596 H 2.1802007183 0.1554067538 -0.4286573553 N -18.4803201602 0.5201193220 16.7575325289 H -18.4139628291 -0.0420214191 15.9211173662 H -18.1779193915 1.4859025611 16.6200908715 H -17.9215036355 0.0996752896 17.5254591783 23 # ORCA AIMD Position Step 1450, t=1450.00 fs, E_Pot=-756.29765339 Hartree Al 2.4946096126 0.7743536440 -2.6324400700 O 2.4312351032 2.6801308927 -2.2622334366 H 3.1199499169 3.3492797499 -2.1066949317 H 1.6646948209 2.8915541558 -1.6676572432 O 4.4299944143 1.0212457339 -3.1460216898 H 4.6785882258 1.4111379617 -4.0133046473 H 5.2354573759 1.0270292621 -2.5699832114 O 0.9299428062 0.5659697402 -1.9159282162 H 0.0167287400 0.7140002777 -2.2183304406 H -19.4549225766 0.5107302672 17.0993470852 O 2.6380812490 -1.0812703512 -3.2013074492 H 3.3497516281 -1.6068447093 -3.6191356719 H 1.8750224497 -1.6636373080 -2.9848099203 O 2.0769307779 1.2700608195 -4.4717769759 H 1.7466124029 0.6413427300 -5.1520899093 H 1.6106464061 2.1281542640 -4.5973227421 O 3.0848429840 0.3463397029 -0.7944375701 H 3.7859949496 -0.1073404521 -0.2726176205 H 2.1853973341 0.1560056831 -0.4337705314 N -18.4613155200 0.5189138643 16.7765376932 H -18.4020531511 -0.0306879797 15.9367705859 H -18.1707290193 1.4805536321 16.6359566160 H -17.9055687756 0.1178688983 17.5408405040 23 # ORCA AIMD Position Step 1451, t=1451.00 fs, E_Pot=-756.29799026 Hartree Al 2.5010166309 0.7740612561 -2.6359150624 O 2.4375257908 2.6821476917 -2.2643979964 H 3.1214436519 3.3555987976 -2.1116914578 H 1.6727115970 2.8802044064 -1.6720358686 O 4.4322712666 1.0211681752 -3.1492932638 H 4.6816111480 1.4107341331 -4.0220626224 H 5.2361284755 1.0255066165 -2.5732150506 O 0.9344235816 0.5656760015 -1.9188114682 H 0.0206376836 0.7168907554 -2.2278990881 H -19.4403381054 0.4992520578 17.0918235916 O 2.6421854897 -1.0789959346 -3.2010489575 H 3.3574255723 -1.6091244568 -3.6183120912 H 1.8756841321 -1.6577764580 -2.9885059749 O 2.0807001955 1.2706033750 -4.4741029494 H 1.7523675915 0.6386138452 -5.1520851412 H 1.6171900765 2.1266890468 -4.5986987117 O 3.0902407215 0.3447544129 -0.7948681717 H 3.7895930219 -0.1189185745 -0.2769957552 H 2.1888835109 0.1558735273 -0.4360174748 N -18.4431133837 0.5177315005 16.7965560785 H -18.3871215968 -0.0264788323 15.9405730723 H -18.1605398638 1.4845453685 16.6484541211 H -17.8852931236 0.1326237167 17.5585913922 23 # ORCA AIMD Position Step 1452, t=1452.00 fs, E_Pot=-756.29858319 Hartree Al 2.5075559373 0.7736981168 -2.6392522093 O 2.4435785411 2.6842140362 -2.2665405274 H 3.1265052530 3.3652522463 -2.1158644511 H 1.6812529764 2.8686812006 -1.6769081461 O 4.4345284732 1.0211277085 -3.1525924306 H 4.6849839715 1.4091794818 -4.0289398927 H 5.2344210719 1.0238937527 -2.5784194268 O 0.9385987869 0.5653724067 -1.9217693026 H 0.0268322151 0.7185090761 -2.2357313238 H -19.4263304256 0.4889287112 17.0852317230 O 2.6463522214 -1.0767780673 -3.2009739445 H 3.3644477200 -1.6117620021 -3.6165675755 H 1.8765836308 -1.6523103993 -2.9918155177 O 2.0845463235 1.2711463055 -4.4765225839 H 1.7579311631 0.6363583774 -5.1522265852 H 1.6234175295 2.1258991138 -4.6015236694 O 3.0959167977 0.3431895988 -0.7953713815 H 3.7901677869 -0.1295767730 -0.2829242031 H 2.1909585632 0.1550224949 -0.4354794770 N -18.4257130777 0.5166227048 16.8169835126 H -18.3682408618 -0.0274324578 15.9367045675 H -18.1481101979 1.4965924149 16.6580163271 H -17.8597342365 0.1423053370 17.5805450390 23 # ORCA AIMD Position Step 1453, t=1453.00 fs, E_Pot=-756.29834295 Hartree Al 2.5142112783 0.7732763028 -2.6424349101 O 2.4496000151 2.6863383278 -2.2687537234 H 3.1335345634 3.3768869850 -2.1193519062 H 1.6883596734 2.8579093667 -1.6805607162 O 4.4367024387 1.0211491982 -3.1560537578 H 4.6884099368 1.4060261004 -4.0328417442 H 5.2318843906 1.0222330284 -2.5845280194 O 0.9424985013 0.5650684566 -1.9248091004 H 0.0352317025 0.7188896413 -2.2417923381 H -19.4138928514 0.4798487798 17.0812409802 O 2.6506619177 -1.0746890167 -3.2011363339 H 3.3695370284 -1.6138473316 -3.6131980249 H 1.8776912928 -1.6473253306 -2.9947082569 O 2.0885073759 1.2716338174 -4.4790146721 H 1.7631715343 0.6346380853 -5.1526800387 H 1.6288000745 2.1265881941 -4.6060038097 O 3.1017404284 0.3416579318 -0.7959513111 H 3.7884349644 -0.1396952526 -0.2899070237 H 2.1928952585 0.1537638089 -0.4328034141 N -18.4088979880 0.5156561852 16.8371260101 H -18.3449835529 -0.0297037601 15.9324415511 H -18.1350530765 1.5119021777 16.6657882202 H -17.8298457269 0.1468199863 17.6061344549 23 # ORCA AIMD Position Step 1454, t=1454.00 fs, E_Pot=-756.29738706 Hartree Al 2.5209669158 0.7728099079 -2.6454495803 O 2.4558124438 2.6885957532 -2.2710907478 H 3.1400788522 3.3882806184 -2.1224476249 H 1.6927407679 2.8486129412 -1.6817811068 O 4.4386898909 1.0212249609 -3.1597547006 H 4.6918687164 1.4013746338 -4.0339632643 H 5.2304543890 1.0205252803 -2.5901113186 O 0.9462424830 0.5647588434 -1.9279104231 H 0.0443998571 0.7183006916 -2.2465364492 H -19.4032112492 0.4719459018 17.0810523347 O 2.6551371111 -1.0727703094 -3.2015561227 H 3.3722862300 -1.6150509917 -3.6080041373 H 1.8790628403 -1.6427852164 -2.9971751481 O 2.0925950956 1.2720603098 -4.4815681127 H 1.7679816870 0.6334507634 -5.1536129304 H 1.6332616975 2.1288009582 -4.6121685638 O 3.1075115463 0.3401943135 -0.7966276704 H 3.7859512848 -0.1501784633 -0.2969503071 H 2.1963188585 0.1525561750 -0.4289121918 N -18.3923397060 0.5149044204 16.8565018795 H -18.3173208317 -0.0297974851 15.9345757973 H -18.1230295220 1.5247571890 16.6732620241 H -17.7983141256 0.1474482432 17.6326257464 23 # ORCA AIMD Position Step 1455, t=1455.00 fs, E_Pot=-756.29677165 Hartree Al 2.5278028526 0.7723148622 -2.6482841762 O 2.4623305829 2.6910693187 -2.2735393335 H 3.1440268264 3.3974772219 -2.1253819344 H 1.6945503038 2.8411130681 -1.6804967139 O 4.4404040800 1.0213153979 -3.1636758943 H 4.6956336331 1.3958545456 -4.0337543713 H 5.2315553952 1.0187431296 -2.5940478295 O 0.9499964631 0.5644314663 -1.9310410402 H 0.0522843715 0.7171224512 -2.2506706378 H -19.3934306199 0.4650521901 17.0853189920 O 2.6597346666 -1.0710239126 -3.2022157812 H 3.3733190968 -1.6157537363 -3.6013675483 H 1.8808090688 -1.6385477530 -2.9992157036 O 2.0967928910 1.2724706758 -4.4841864839 H 1.7722974959 0.6327612454 -5.1551551975 H 1.6371911443 2.1317966320 -4.6198598520 O 3.1130532767 0.3388388947 -0.7974236918 H 3.7843983743 -0.1620146325 -0.3030623953 H 2.2024551457 0.1518275482 -0.4246527768 N -18.3757449975 0.5144124230 16.8749226513 H -18.2855204245 -0.0257309496 15.9473475128 H -18.1131421157 1.5308266486 16.6818458037 H -17.7684828472 0.1460772571 17.6565478586 23 # ORCA AIMD Position Step 1456, t=1456.00 fs, E_Pot=-756.29720672 Hartree Al 2.5346939546 0.7718091661 -2.6509287729 O 2.4691055738 2.6937957261 -2.2760265050 H 3.1444408391 3.4036015583 -2.1281862734 H 1.6953647955 2.8353537995 -1.6778017233 O 4.4418272769 1.0213636795 -3.1676988886 H 4.7001410665 1.3903710731 -4.0343302671 H 5.2353548648 1.0168571423 -2.5960950297 O 0.9539017950 0.5640773926 -1.9341738985 H 0.0572023143 0.7156815137 -2.2548138748 H -19.3829315037 0.4589401871 17.0942083592 O 2.6643619505 -1.0694201346 -3.2030707937 H 3.3740361469 -1.6168804101 -3.5940957466 H 1.8830291992 -1.6344291179 -3.0008217361 O 2.1010628945 1.2729347703 -4.4868864790 H 1.7761221642 0.6325464620 -5.1573430541 H 1.6412435134 2.1344098429 -4.6287747721 O 3.1182885317 0.3376111091 -0.7983456117 H 3.7847896921 -0.1757098159 -0.3078016713 H 2.2116305982 0.1518425000 -0.4205272174 N -18.3589603606 0.5141859420 16.8924301021 H -18.2500484433 -0.0172945533 15.9718460128 H -18.1057085293 1.5283028037 16.6925716202 H -17.7431846818 0.1444506455 17.6751650280 23 # ORCA AIMD Position Step 1457, t=1457.00 fs, E_Pot=-756.29825759 Hartree Al 2.5416064064 0.7713118329 -2.6533747736 O 2.4759534661 2.6967337127 -2.2784561178 H 3.1418503816 3.4071739920 -2.1306607440 H 1.6973786548 2.8310792534 -1.6753684122 O 4.4430300581 1.0213204135 -3.1716588970 H 4.7057448636 1.3856968942 -4.0375042838 H 5.2406835620 1.0148608388 -2.5969820281 O 0.9580120408 0.5637012265 -1.9373070159 H 0.0588151376 0.7140907021 -2.2591465777 H -19.3699654952 0.4533248070 17.1075094473 O 2.6689175071 -1.0679201406 -3.2040722275 H 3.3760090943 -1.6194721248 -3.5870780766 H 1.8857265735 -1.6302854769 -3.0019592235 O 2.1053618001 1.2735112951 -4.4896929859 H 1.7795351401 0.6328083008 -5.1600947765 H 1.6460339160 2.1356163563 -4.6385457009 O 3.1232768255 0.3364907515 -0.7993693933 H 3.7870167009 -0.1909123269 -0.3115750740 H 2.2230875919 0.1526469423 -0.4165805594 N -18.3420042113 0.5141959746 16.9092276285 H -18.2114458671 -0.0060338974 16.0059233790 H -18.1002532728 1.5182692969 16.7059382746 H -17.7239614855 0.1437203530 17.6873986371 23 # ORCA AIMD Position Step 1458, t=1458.00 fs, E_Pot=-756.29879159 Hartree Al 2.5485035396 0.7708415872 -2.6556165358 O 2.4826357671 2.6997647018 -2.2807554075 H 3.1380310166 3.4099450863 -2.1324323961 H 1.7023905897 2.8280198269 -1.6746634673 O 4.4441491246 1.0211682672 -3.1754319725 H 4.7124601467 1.3820787800 -4.0438646104 H 5.2456523341 1.0127775667 -2.5979823905 O 0.9622800165 0.5633216131 -1.9404676923 H 0.0583092547 0.7122238130 -2.2633413142 H -19.3532849614 0.4478299239 17.1247284242 O 2.6733413658 -1.0665054104 -3.2051930556 H 3.3802407799 -1.6241499372 -3.5808659738 H 1.8887754771 -1.6260583401 -3.0025714161 O 2.1096583436 1.2742207403 -4.4926324732 H 1.7826809234 0.6335508714 -5.1632297766 H 1.6518943228 2.1349910229 -4.6488366447 O 3.1281902138 0.3354224840 -0.8004492253 H 3.7900242260 -0.2065296818 -0.3154830428 H 2.2352125093 0.1541096215 -0.4124441605 N -18.3250397976 0.5143895052 16.9256415324 H -18.1701387677 0.0049423354 16.0444602527 H -18.0956396469 1.5045480773 16.7218722754 H -17.7107438033 0.1442898338 17.6941645657 23 # ORCA AIMD Position Step 1459, t=1459.00 fs, E_Pot=-756.29838461 Hartree Al 2.5553514992 0.7704146650 -2.6576521230 O 2.4889619910 2.7027362034 -2.2829058915 H 3.1352393741 3.4141149317 -2.1331053900 H 1.7110096383 2.8260504783 -1.6763252440 O 4.4453363223 1.0209297333 -3.1790028656 H 4.7198383891 1.3791164802 -4.0524282375 H 5.2486056082 1.0106503582 -2.6002308244 O 0.9666024331 0.5629643008 -1.9437029760 H 0.0577836113 0.7098252047 -2.2667663076 H -19.3326731343 0.4419755499 17.1452064256 O 2.6776508724 -1.0652006686 -3.2064441720 H 3.3866407989 -1.6307085048 -3.5754247396 H 1.8919364442 -1.6217959852 -3.0025809002 O 2.1139462659 1.2750354260 -4.4957285275 H 1.7857423425 0.6347379232 -5.1665291281 H 1.6587547285 2.1329241431 -4.6594024061 O 3.1332354126 0.3343386504 -0.8015390002 H 3.7925220348 -0.2212202514 -0.3207673501 H 2.2461266916 0.1560335299 -0.4076050670 N -18.3083067004 0.5147028430 16.9420325669 H -18.1263683271 0.0117123928 16.0806307738 H -18.0903391478 1.4928004434 16.7398359615 H -17.7018172897 0.1457863921 17.6983628898 23 # ORCA AIMD Position Step 1460, t=1460.00 fs, E_Pot=-756.29794873 Hartree Al 2.5621210143 0.7700437359 -2.6594818714 O 2.4948708760 2.7055285660 -2.2849450794 H 3.1351847468 3.4212662411 -2.1324695703 H 1.7224183917 2.8252225176 -1.6799379242 O 4.4467075082 1.0206538195 -3.1824632803 H 4.7271103996 1.3759989377 -4.0611978609 H 5.2487972034 1.0085175990 -2.6042182874 O 0.9708891639 0.5626506004 -1.9470570106 H 0.0591687499 0.7066845082 -2.2688583231 H -19.3090601615 0.4351868300 17.1681971164 O 2.6819303423 -1.0640729965 -3.2078687149 H 3.3941090444 -1.6381775441 -3.5701981399 H 1.8949554283 -1.6175925062 -3.0019194816 O 2.1182441572 1.2758917762 -4.4989963960 H 1.7888930473 0.6362400444 -5.1698151583 H 1.6662107411 2.1304803875 -4.6701094437 O 3.1385633219 0.3331872610 -0.8026068575 H 3.7936705964 -0.2339975823 -0.3282914959 H 2.2544456685 0.1583186614 -0.4017364443 N -18.2920229460 0.5150732315 16.9586215173 H -18.0804248095 0.0111157773 16.1085788946 H -18.0829334637 1.4885721400 16.7591452112 H -17.6942620333 0.1472703283 17.7042985965 23 # ORCA AIMD Position Step 1461, t=1461.00 fs, E_Pot=-756.29825485 Hartree Al 2.5687840079 0.7697387711 -2.6611062541 O 2.5004648671 2.7081144964 -2.2869449964 H 3.1381775699 3.4314118295 -2.1306759798 H 1.7346067744 2.8257371187 -1.6841777259 O 4.4483056255 1.0203903806 -3.1859592001 H 4.7334793130 1.3719307149 -4.0681707586 H 5.2466644476 1.0063958913 -2.6095795276 O 0.9751160093 0.5623889127 -1.9505496940 H 0.0633335112 0.7027731185 -2.2694238057 H -19.2843987363 0.4268648753 17.1929336278 O 2.6862840405 -1.0632085774 -3.2095179316 H 3.4011262513 -1.6452709990 -3.5644528499 H 1.8976723322 -1.6135169203 -3.0005558380 O 2.1225816540 1.2767172777 -4.5024402830 H 1.7922616485 0.6378219110 -5.1730016295 H 1.6737332805 2.1289690047 -4.6808811980 O 3.1442000720 0.3319505877 -0.8036376995 H 3.7934955364 -0.2446171056 -0.3382169922 H 2.2598938317 0.1610712593 -0.3950025039 N -18.2762476338 0.5154545971 16.9753043919 H -18.0333216485 0.0026367628 16.1265612375 H -18.0726957328 1.4946341379 16.7794231571 H -17.6849234443 0.1477240393 17.7163965380 23 # ORCA AIMD Position Step 1462, t=1462.00 fs, E_Pot=-756.29871997 Hartree Al 2.5753102222 0.7695083197 -2.6625248913 O 2.5059638166 2.7105687353 -2.2889772897 H 3.1430766866 3.4429091063 -2.1282387815 H 1.7451108504 2.8278336538 -1.6873562824 O 4.4500926593 1.0201682869 -3.1896242501 H 4.7384132000 1.3664878954 -4.0722356069 H 5.2436459564 1.0042735521 -2.6152193897 O 0.9793443879 0.5621727689 -1.9541679490 H 0.0697278806 0.6982812428 -2.2687488688 H -19.2610918364 0.4165049438 17.2186360854 O 2.6907833866 -1.0626803741 -3.2114257558 H 3.4064826447 -1.6509632726 -3.5576508823 H 1.9000907812 -1.6095535818 -2.9985129869 O 2.1269804340 1.2774635932 -4.5060553796 H 1.7959123329 0.6391746034 -5.1761031449 H 1.6809510615 2.1293726183 -4.6916144911 O 3.1500370769 0.3306526918 -0.8046312326 H 3.7929029137 -0.2536793199 -0.3499810100 H 2.2633951276 0.1645939071 -0.3881051518 N -18.2607782507 0.5158350386 16.9916992797 H -17.9872104577 -0.0110907331 16.1377507873 H -18.0599089341 1.5093537808 16.8008754777 H -17.6718394528 0.1468173779 17.7373041908 23 # ORCA AIMD Position Step 1463, t=1463.00 fs, E_Pot=-756.29852918 Hartree Al 2.5816700487 0.7693604836 -2.6637379413 O 2.5115872527 2.7130234087 -2.2910721252 H 3.1480845626 3.4533348314 -2.1258446120 H 1.7521444924 2.8316198473 -1.6882914011 O 4.4519783656 1.0199831839 -3.1935216153 H 4.7418276959 1.3597940466 -4.0736506994 H 5.2415438325 1.0021247413 -2.6197874654 O 0.9837041812 0.5619847725 -1.9578734301 H 0.0766729711 0.6935546231 -2.2674922264 H -19.2410274027 0.4038387218 17.2444594946 O 2.6954355899 -1.0625213365 -3.2135935096 H 3.4098051471 -1.6549164417 -3.5496945274 H 1.9023850558 -1.6055881605 -2.9958691598 O 2.1314421596 1.2781305885 -4.5098370194 H 1.7998539642 0.6399940019 -5.1791983410 H 1.6878660341 2.1318914565 -4.7021026569 O 3.1558892305 0.3293507029 -0.8056003072 H 3.7933059867 -0.2623726428 -0.3625566360 H 2.2665583682 0.1692420300 -0.3820291580 N -18.2451891853 0.5162245524 17.0074477887 H -17.9448858288 -0.0257885340 16.1478083457 H -18.0456295155 1.5276715815 16.8240995808 H -17.6552760991 0.1454625137 17.7664985857 23 # ORCA AIMD Position Step 1464, t=1464.00 fs, E_Pot=-756.29783687 Hartree Al 2.5878401768 0.7693039504 -2.6647489834 O 2.5174410322 2.7156064422 -2.2931906737 H 3.1517216247 3.4606107741 -2.1241042009 H 1.7554827660 2.8369372040 -1.6870128648 O 4.4538728350 1.0197985486 -3.1976121132 H 4.7440987542 1.3524692922 -4.0739621369 H 5.2416968902 0.9999374110 -2.6223023888 O 0.9883436294 0.5618043184 -1.9616199884 H 0.0821378195 0.6889648872 -2.2664168794 H -19.2246670744 0.3889471876 17.2694072011 O 2.7001826330 -1.0627137237 -3.2159901066 H 3.4116904903 -1.6576020789 -3.5409533645 H 1.9048241575 -1.6014561593 -2.9927383277 O 2.1359481490 1.2787649147 -4.5137875298 H 1.8040714185 0.6400774365 -5.1823608157 H 1.6948711786 2.1358772132 -4.7120307796 O 3.1615846151 0.3281098584 -0.8065654873 H 3.7959780482 -0.2719254500 -0.3749128166 H 2.2709504073 0.1752487148 -0.3776483899 N -18.2290160368 0.5166184784 17.0224554466 H -17.9088259197 -0.0374645801 16.1618857266 H -18.0311510351 1.5436828261 16.8496199388 H -17.6374046842 0.1455550735 17.8006609311 23 # ORCA AIMD Position Step 1465, t=1465.00 fs, E_Pot=-756.29742343 Hartree Al 2.5938029536 0.7693480713 -2.6655657343 O 2.5234699488 2.7183910369 -2.2952319054 H 3.1535046804 3.4638204096 -2.1233686379 H 1.7565281301 2.8433411160 -1.6848314758 O 4.4557384859 1.0195591162 -3.2017585816 H 4.7459006066 1.3453842309 -4.0753999955 H 5.2443083445 0.9977480602 -2.6226780806 O 0.9933592411 0.5616177601 -1.9653764940 H 0.0848436837 0.6847519132 -2.2660220577 H -19.2107352558 0.3723081469 17.2922958810 O 2.7049241860 -1.0631957111 -3.2185639581 H 3.4134614475 -1.6601183734 -3.5321139445 H 1.9076440011 -1.5970315133 -2.9892346204 O 2.1404692609 1.2794342935 -4.5179159356 H 1.8085543526 0.6393912273 -5.1855965020 H 1.7025548000 2.1401799447 -4.7210497613 O 3.1670476062 0.3269704434 -0.8075446711 H 3.8013687272 -0.2829585535 -0.3864810638 H 2.2774549061 0.1826015177 -0.3753836138 N -18.2119574394 0.5169775072 17.0369183963 H -17.8804866682 -0.0435550219 16.1829345361 H -18.0175525090 1.5528649181 16.8775248808 H -17.6209980206 0.1491197028 17.8353634313 23 # ORCA AIMD Position Step 1466, t=1466.00 fs, E_Pot=-756.29772774 Hartree Al 2.5995438077 0.7695018156 -2.6662001086 O 2.5294922247 2.7213684020 -2.2970762736 H 3.1541578703 3.4634954362 -2.1236554619 H 1.7574907855 2.8502313723 -1.6836916484 O 4.4576122331 1.0192144372 -3.2057827463 H 4.7478879033 1.3392761642 -4.0798581436 H 5.2483866120 0.9956605349 -2.6218008589 O 0.9987448576 0.5614243253 -1.9691397465 H 0.0850258250 0.6809381418 -2.2663077363 H -19.1968115696 0.3547423876 17.3118833401 O 2.7095586583 -1.0638862668 -3.2212619240 H 3.4165782636 -1.6637140686 -3.5238968331 H 1.9109378338 -1.5923113450 -2.9854439193 O 2.1449805045 1.2801922250 -4.5222300596 H 1.8133080570 0.6380806981 -5.1888225687 H 1.7114066536 2.1437000133 -4.7288928028 O 3.1723353362 0.3259277657 -0.8085493912 H 3.8087872042 -0.2951148342 -0.3973432602 H 2.2859580146 0.1910063741 -0.3750403739 N -18.1939730458 0.5172374232 17.0512271746 H -17.8599978734 -0.0433192263 16.2111843551 H -18.0054736768 1.5531971504 16.9073337219 H -17.6081763343 0.1575065229 17.8667632521 23 # ORCA AIMD Position Step 1467, t=1467.00 fs, E_Pot=-756.29836801 Hartree Al 2.6050504403 0.7697731341 -2.6666681145 O 2.5352808616 2.7244488476 -2.2986379943 H 3.1553736856 3.4613786068 -2.1246844829 H 1.7602968104 2.8570602506 -1.6852868639 O 4.4595888555 1.0187434559 -3.2095542655 H 4.7503569301 1.3343816084 -4.0878926276 H 5.2523360246 0.9938297455 -2.6210970587 O 1.0043959979 0.5612341041 -1.9729305442 H 0.0843261602 0.6773617481 -2.2668240871 H -19.1804454778 0.3372395756 17.3271445278 O 2.7140304667 -1.0647209196 -3.2240510415 H 3.4219053786 -1.6691822090 -3.5167238342 H 1.9146101132 -1.5874520949 -2.9814039802 O 2.1494742122 1.2810507945 -4.5267261146 H 1.8183413084 0.6364225914 -5.1918957491 H 1.7215884337 2.1458655180 -4.7354844237 O 3.1776148154 0.3249409507 -0.8095935527 H 3.8166727782 -0.3072536690 -0.4080464266 H 2.2954072848 0.1999560135 -0.3758457683 N -18.1752706832 0.5173325198 17.0658647084 H -17.8460588544 -0.0379397184 16.2440992626 H -17.9950632696 1.5455257212 16.9380379647 H -17.5997274352 0.1709764264 17.8926460650 23 # ORCA AIMD Position Step 1468, t=1468.00 fs, E_Pot=-756.29857067 Hartree Al 2.6103151683 0.7701673841 -2.6669891507 O 2.5406587267 2.7275005768 -2.2998978704 H 3.1591510222 3.4596608025 -2.1260369929 H 1.7657552882 2.8635156008 -1.6903753291 O 4.4617776030 1.0181634661 -3.2130554124 H 4.7530958330 1.3303300555 -4.0983617403 H 5.2547983220 0.9924202910 -2.6218827057 O 1.0101698014 0.5610600202 -1.9767764541 H 0.0848866634 0.6738118714 -2.2669766857 H -19.1601712059 0.3207487149 17.3375512297 O 2.7183593299 -1.0656806407 -3.2269291379 H 3.4292196312 -1.6764296852 -3.5105444101 H 1.9184273821 -1.5827417056 -2.9771179014 O 2.1539690006 1.2819727685 -4.5313826809 H 1.8236385829 0.6347331403 -5.1946897158 H 1.7328398127 2.1468579844 -4.7409861606 O 3.1830913203 0.3239635653 -0.8107063212 H 3.8233075440 -0.3180565716 -0.4191561302 H 2.3042661317 0.2088520494 -0.3767265218 N -18.1562252376 0.5172154574 17.0813241237 H -17.8360703979 -0.0303261324 16.2767766035 H -17.9860396632 1.5333745166 16.9682453475 H -17.5949290138 0.1886262683 17.9128420985 23 # ORCA AIMD Position Step 1469, t=1469.00 fs, E_Pot=-756.29816691 Hartree Al 2.6153355999 0.7706868374 -2.6671836019 O 2.5455776159 2.7304120488 -2.3009054435 H 3.1668896436 3.4599208352 -2.1273899326 H 1.7732608331 2.8696221757 -1.6985274755 O 4.4642545961 1.0175182530 -3.2163790046 H 4.7555432157 1.3263684677 -4.1090197579 H 5.2552741859 0.9915614157 -2.6248451234 O 1.0159566375 0.5609100732 -1.9806952182 H 0.0883072310 0.6701539332 -2.2663466325 H -19.1360683377 0.3059761531 17.3432368193 O 2.7226290072 -1.0667941474 -3.2299197840 H 3.4373142971 -1.6845427468 -3.5049102365 H 1.9221429254 -1.5785029525 -2.9725811931 O 2.1585099222 1.2828845637 -4.5361601779 H 1.8291246332 0.6332640924 -5.1971837852 H 1.7445605320 2.1475167438 -4.7457673764 O 3.1889238977 0.3229747219 -0.8119323856 H 3.8275171066 -0.3266866510 -0.4308859473 H 2.3112141148 0.2171704536 -0.3767212127 N -18.1372645381 0.5168618201 17.0979968826 H -17.8266786636 -0.0242929470 16.3032385929 H -17.9778769891 1.5221084491 16.9964127976 H -17.5916753032 0.2085392073 17.9292594491 23 # ORCA AIMD Position Step 1470, t=1470.00 fs, E_Pot=-756.29784537 Hartree Al 2.6201168252 0.7713307079 -2.6672729970 O 2.5501539659 2.7331462133 -2.3017575697 H 3.1786345120 3.4622586032 -2.1287078302 H 1.7809846057 2.8757487388 -1.7082770233 O 4.4670281632 1.0168548512 -3.2196731634 H 4.7571170030 1.3217528998 -4.1176143268 H 5.2543436110 0.9913199130 -2.6298266207 O 1.0217274343 0.5607819576 -1.9846800386 H 0.0948623351 0.6664103475 -2.2649148989 H -19.1098886579 0.2932478755 17.3450068251 O 2.7269400980 -1.0681150069 -3.2330521046 H 3.4445925833 -1.6922621788 -3.4992427138 H 1.9256596427 -1.5749725099 -2.9678331486 O 2.1631555035 1.2837054546 -4.5410054899 H 1.8346525313 0.6321489378 -5.1995022455 H 1.7560372761 2.1489236270 -4.7502903038 O 3.1951550772 0.3219979567 -0.8133195149 H 3.8290924512 -0.3331979420 -0.4429179215 H 2.3158507690 0.2245766463 -0.3753852885 N -18.1187237978 0.5162578048 17.1159953567 H -17.8149080685 -0.0227591874 16.3190661995 H -17.9701190838 1.5170831865 17.0211344336 H -17.5869003227 0.2281430184 17.9454434485 23 # ORCA AIMD Position Step 1471, t=1471.00 fs, E_Pot=-756.29806690 Hartree Al 2.6246654433 0.7720980098 -2.6672766047 O 2.5546274273 2.7357473782 -2.3025627017 H 3.1929936449 3.4652538270 -2.1302423396 H 1.7865801926 2.8824854221 -1.7176906043 O 4.4700317798 1.0162028018 -3.2230723074 H 4.7575096880 1.3160765663 -4.1228533101 H 5.2534752411 0.9916997190 -2.6359292806 O 1.0275382210 0.5606637729 -1.9886990195 H 0.1034276809 0.6627519757 -2.2630621863 H -19.0846360492 0.2824789908 17.3441682840 O 2.7313583294 -1.0696878079 -3.2363405740 H 3.4498204249 -1.6986034643 -3.4931317226 H 1.9290715076 -1.5722422821 -2.9629732765 O 2.1679583999 1.2843811812 -4.5458599856 H 1.8400084049 0.6313992325 -5.2019067296 H 1.7667130579 2.1518589602 -4.7549595654 O 3.2016912186 0.3211013959 -0.8149046815 H 3.8287955028 -0.3385584291 -0.4544584523 H 2.3189631615 0.2309518351 -0.3729671265 N -18.1007168174 0.5154022081 17.1350247195 H -17.7993095797 -0.0258838448 16.3241131398 H -17.9627045104 1.5211482216 17.0414387599 H -17.5774600184 0.2448477018 17.9653709993 23 # ORCA AIMD Position Step 1472, t=1472.00 fs, E_Pot=-756.29847868 Hartree Al 2.6289899306 0.7729862984 -2.6672139637 O 2.5592440283 2.7383008949 -2.3033973440 H 3.2078442775 3.4668261645 -2.1323348661 H 1.7883147518 2.8904056085 -1.7252548487 O 4.4731517846 1.0155632523 -3.2266341320 H 4.7568428335 1.3094279607 -4.1249276509 H 5.2544044098 0.9926658387 -2.6419713747 O 1.0334963113 0.5605378522 -1.9927013818 H 0.1119297104 0.6594334883 -2.2614220559 H -19.0635389304 0.2732961758 17.3422050129 O 2.7358807736 -1.0715218790 -3.2397718892 H 3.4526174709 -1.7032652220 -3.4865011895 H 1.9326856767 -1.5702282926 -2.9581791738 O 2.1729472586 1.2849093255 -4.5506711905 H 1.8449554407 0.6309657130 -5.2047126517 H 1.7764016603 2.1563355399 -4.7599931064 O 3.2083478918 0.3203797807 -0.8167067093 H 3.8279831791 -0.3442953741 -0.4644949959 H 2.3221499986 0.2363254241 -0.3702228499 N -18.0831025601 0.5143441805 17.1545066213 H -17.7801430814 -0.0309204571 16.3227949793 H -17.9560457078 1.5330122381 17.0570058009 H -17.5614620854 0.2568892485 17.9914507243 23 # ORCA AIMD Position Step 1473, t=1473.00 fs, E_Pot=-756.29859877 Hartree Al 2.6331008454 0.7739936866 -2.6671053662 O 2.5641342677 2.7408822553 -2.3042717973 H 3.2212786961 3.4653038897 -2.1351892704 H 1.7860947438 2.8998022784 -1.7306612733 O 4.4762795529 1.0149088064 -3.2303063735 H 4.7556466172 1.3023535310 -4.1254592673 H 5.2583450610 0.9941785755 -2.6470882824 O 1.0396965951 0.5603875139 -1.9966367650 H 0.1183762784 0.6566780774 -2.2605850072 H -19.0485751280 0.2653287723 17.3404104766 O 2.7404373840 -1.0735799789 -3.2433070082 H 3.4536043601 -1.7067562440 -3.4796329386 H 1.9368755087 -1.5687485952 -2.9536650858 O 2.1781229093 1.2853378159 -4.5554035900 H 1.8492964556 0.6308286813 -5.2081777755 H 1.7853116819 2.1615365790 -4.7653905508 O 3.2149425242 0.3199147414 -0.8187241842 H 3.8279109503 -0.3517828017 -0.4722030457 H 2.3270776887 0.2407818656 -0.3680196420 N -18.0655932908 0.5131962767 17.1739048752 H -17.7585444819 -0.0339869029 16.3215673025 H -17.9507427208 1.5479864995 17.0681969407 H -17.5392790228 0.2638823340 18.0229347933 23 # ORCA AIMD Position Step 1474, t=1474.00 fs, E_Pot=-756.29837323 Hartree Al 2.6370123419 0.7751196054 -2.6669728165 O 2.5692584880 2.7435195740 -2.3051314459 H 3.2323301415 3.4601511781 -2.1387352963 H 1.7816385808 2.9105776880 -1.7349260062 O 4.4793630630 1.0141960951 -3.2339392008 H 4.7546592938 1.2956260621 -4.1268520499 H 5.2653903972 0.9962207795 -2.6512045099 O 1.0461550010 0.5602036656 -2.0004755860 H 0.1219445986 0.6545670735 -2.2607984586 H -19.0393331563 0.2585048398 17.3396634762 O 2.7449206240 -1.0757862977 -3.2468948285 H 3.4541427245 -1.7101834533 -3.4730376719 H 1.9418950852 -1.5676350406 -2.9496134378 O 2.1834668028 1.2857373402 -4.5600430301 H 1.8529329730 0.6310732524 -5.2123973859 H 1.7938845496 2.1661878138 -4.7710054598 O 3.2213846749 0.3197316520 -0.8209348087 H 3.8290476737 -0.3615016758 -0.4773290253 H 2.3347729644 0.2443988150 -0.3669405819 N -18.0479351753 0.5120850688 17.1929486982 H -17.7356190304 -0.0319321117 16.3260915350 H -17.9471873658 1.5603869744 17.0758827707 H -17.5133743881 0.2666734062 18.0561532521 23 # ORCA AIMD Position Step 1475, t=1475.00 fs, E_Pot=-756.29817673 Hartree Al 2.6407430042 0.7763635607 -2.6668399635 O 2.5744405347 2.7461749915 -2.3058975121 H 3.2412687256 3.4521795974 -2.1426098013 H 1.7776411633 2.9223513299 -1.7397526789 O 4.4824291290 1.0133882163 -3.2373520602 H 4.7544959988 1.2898866635 -4.1311864437 H 5.2744805208 0.9988001147 -2.6550747731 O 1.0527800597 0.5599870590 -2.0042166925 H 0.1234445578 0.6530064928 -2.2618565132 H -19.0331123440 0.2530958837 17.3404725866 O 2.7492306546 -1.0780521142 -3.2504896256 H 3.4557505675 -1.7147571422 -3.4672402425 H 1.9477465714 -1.5668257619 -2.9461201133 O 2.1889555504 1.2861648312 -4.5645920660 H 1.8558852160 0.6318909831 -5.2172718258 H 1.8025404917 2.1691435556 -4.7766674086 O 3.2277139632 0.3197820623 -0.8233013062 H 3.8308506644 -0.3727359626 -0.4803056824 H 2.3452478150 0.2472256629 -0.3670637031 N -18.0300395249 0.5111003528 17.2116233120 H -17.7119688677 -0.0232435331 16.3397094542 H -17.9453391806 1.5657560595 17.0811846128 H -17.4870673623 0.2666873977 18.0863924576 23 # ORCA AIMD Position Step 1476, t=1476.00 fs, E_Pot=-756.29841879 Hartree Al 2.6443149346 0.7777238043 -2.6667326332 O 2.5794537976 2.7487480819 -2.3065168701 H 3.2494242845 3.4432631396 -2.1462442162 H 1.7765500543 2.9346929389 -1.7466359274 O 4.4855678453 1.0124775174 -3.2404288482 H 4.7553236933 1.2853157415 -4.1391155277 H 5.2839663534 1.0019227740 -2.6598569111 O 1.0594035888 0.5597445104 -2.0078769249 H 0.1248224336 0.6517919525 -2.2632545782 H -19.0261091830 0.2494824918 17.3431607623 O 2.7533219463 -1.0803127223 -3.2540653644 H 3.4593700066 -1.7211548815 -3.4625545083 H 1.9541473139 -1.5664063741 -2.9431797797 O 2.1945728606 1.2866362602 -4.5690597880 H 1.8582796702 0.6335236394 -5.2225385137 H 1.8114711803 2.1698745938 -4.7822838331 O 3.2340748462 0.3199648625 -0.8257857827 H 3.8321442957 -0.3839106109 -0.4820379525 H 2.3574806105 0.2492933508 -0.3679396851 N -18.0120081535 0.5102841300 17.2300601732 H -17.6875359267 -0.0082542648 16.3629657453 H -17.9447184391 1.5620696404 17.0852504962 H -17.4632415336 0.2653166167 18.1098533549 23 # ORCA AIMD Position Step 1477, t=1477.00 fs, E_Pot=-756.29902072 Hartree Al 2.6477494420 0.7791959543 -2.6666751173 O 2.5841181991 2.7511074366 -2.3069903859 H 3.2585713581 3.4356034730 -2.1490420720 H 1.7796164314 2.9473529131 -1.7562286789 O 4.4888898333 1.0114934153 -3.2431778057 H 4.7567551122 1.2815357355 -4.1494921092 H 5.2923837779 1.0055717636 -2.6665239487 O 1.0658485297 0.5594829838 -2.0114753899 H 0.1281428634 0.6507125910 -2.2644624622 H -19.0149163136 0.2478039733 17.3479982033 O 2.7572259677 -1.0825541526 -3.2576228693 H 3.4649077006 -1.7291231051 -3.4589540127 H 1.9606109563 -1.5665748768 -2.9406952680 O 2.2003176587 1.2871194915 -4.5734507638 H 1.8602824893 0.6361305467 -5.2278910851 H 1.8205459498 2.1687165910 -4.7878935631 O 3.2406491046 0.3201718731 -0.8283629671 H 3.8318011281 -0.3933561375 -0.4835197303 H 2.3697677637 0.2506623752 -0.3687772523 N -17.9940801465 0.5096435402 17.2484542000 H -17.6615486857 0.0109429907 16.3935819935 H -17.9445390049 1.5501419883 17.0890864518 H -17.4435925420 0.2636018698 18.1247759771 23 # ORCA AIMD Position Step 1478, t=1478.00 fs, E_Pot=-756.29938066 Hartree Al 2.6510673015 0.7807713227 -2.6666900369 O 2.5883917107 2.7531481858 -2.3073767164 H 3.2699369973 3.4307111651 -2.1506125715 H 1.7864231553 2.9603946535 -1.7680411639 O 4.4924764198 1.0104898680 -3.2457220343 H 4.7580397625 1.2778286344 -4.1599705707 H 5.2990509260 1.0096849365 -2.6754107450 O 1.0720009760 0.5592038670 -2.0150162281 H 0.1344918160 0.6496567289 -2.2652067157 H -18.9976482341 0.2477015163 17.3552509344 O 2.7610333794 -1.0848154852 -3.2611790045 H 3.4713181485 -1.7375431423 -3.4561483322 H 1.9666559524 -1.5675288281 -2.9385674930 O 2.2062027786 1.2875504839 -4.5777597019 H 1.8620552602 0.6396898424 -5.2330840762 H 1.8293824640 2.1667067878 -4.7936317637 O 3.2475698061 0.3203323223 -0.8310222333 H 3.8294036208 -0.4000571747 -0.4854481421 H 2.3804293151 0.2514687928 -0.3688484082 N -17.9765547647 0.5091627188 17.2670017576 H -17.6326256780 0.0308782479 16.4269310296 H -17.9438597428 1.5334801587 17.0934484085 H -17.4282917961 0.2620873777 18.1319132875 23 # ORCA AIMD Position Step 1479, t=1479.00 fs, E_Pot=-756.29907009 Hartree Al 2.6542922252 0.7824386305 -2.6667979812 O 2.5924080591 2.7548351386 -2.3077705736 H 3.2834687520 3.4286768457 -2.1509311190 H 1.7950583906 2.9742411601 -1.7806441743 O 4.4963454872 1.0095213915 -3.2482339891 H 4.7584147704 1.2734888581 -4.1682187224 H 5.3042933476 1.0141752522 -2.6860755734 O 1.0778431735 0.5588990137 -2.0184810766 H 0.1434440317 0.6486555842 -2.2655953299 H -18.9744062278 0.2482241562 17.3651305908 O 2.7648454417 -1.0871629574 -3.2647526039 H 3.4771901719 -1.7449696853 -3.4537528756 H 1.9720181851 -1.5693450134 -2.9367661027 O 2.2122490245 1.2878632934 -4.5819731738 H 1.8637020541 0.6439500601 -5.2380133164 H 1.8375399408 2.1651519561 -4.7996464152 O 3.2548637881 0.3204351783 -0.8337576329 H 3.8254638492 -0.4040580820 -0.4880526685 H 2.3885387038 0.2519740992 -0.3678593236 N -17.9597041471 0.5088023466 17.2858250068 H -17.5991613244 0.0476209775 16.4574005207 H -17.9417860973 1.5174672322 17.0988030890 H -17.4160185890 0.2608189493 18.1344384310 23 # ORCA AIMD Position Step 1480, t=1480.00 fs, E_Pot=-756.29842558 Hartree Al 2.6574486579 0.7841862467 -2.6670155759 O 2.5964332958 2.7562092130 -2.3082706966 H 3.2977866346 3.4282196344 -2.1503238197 H 1.8028803101 2.9895134505 -1.7922087008 O 4.5004454863 1.0086224552 -3.2508619831 H 4.7574090194 1.2681268670 -4.1729547855 H 5.3092664475 1.0189462598 -2.6974526459 O 1.0834452990 0.5585522866 -2.0218336788 H 0.1532606106 0.6478621147 -2.2660607647 H -18.9472921008 0.2478859428 17.3777487977 O 2.7687251632 -1.0896550544 -3.2683493243 H 3.4814618829 -1.7502788177 -3.4515014059 H 1.9767387441 -1.5719134101 -2.9353762867 O 2.2184728908 1.2880244555 -4.5860779757 H 1.8652648176 0.6484681430 -5.2427214967 H 1.8447549785 2.1650378293 -4.8059745516 O 3.2624359647 0.3205264063 -0.8365562896 H 3.8213064794 -0.4064173574 -0.4910963358 H 2.3943227058 0.2525592068 -0.3661770412 N -17.9436684675 0.5085062258 17.3048358939 H -17.5602478628 0.0582745691 16.4808599398 H -17.9376030328 1.5076369999 17.1054492084 H -17.4042700393 0.2594249981 18.1373720806 23 # ORCA AIMD Position Step 1481, t=1481.00 fs, E_Pot=-756.29808762 Hartree Al 2.6605572875 0.7860020741 -2.6673543757 O 2.6007399345 2.7573589947 -2.3089391370 H 3.3109295367 3.4274688533 -2.1492822938 H 1.8077578932 3.0066929765 -1.8013383528 O 4.5046800079 1.0077980556 -3.2536703807 H 4.7549851647 1.2617987510 -4.1744569761 H 5.3154024290 1.0239141633 -2.7082776718 O 1.0889151914 0.5581453577 -2.0250339119 H 0.1617335746 0.6474699351 -2.2671396483 H -18.9199291293 0.2448799697 17.3930623580 O 2.7726693268 -1.0923133735 -3.2719551966 H 3.4839058300 -1.7531175027 -3.4493619274 H 1.9811141197 -1.5749507172 -2.9345799095 O 2.2248735319 1.2880540244 -4.5900704571 H 1.8667465564 0.6527191100 -5.2473298196 H 1.8511095645 2.1665833070 -4.8124558028 O 3.2701090827 0.3206847323 -0.8393927549 H 3.8186188130 -0.4087635651 -0.4940666438 H 2.3989668503 0.2536603550 -0.3647110343 N -17.9283534159 0.5082410322 17.3236553496 H -17.5167148272 0.0622809428 16.4969457403 H -17.9308459243 1.5073025414 17.1138111112 H -17.3902229832 0.2574180529 18.1461120858 23 # ORCA AIMD Position Step 1482, t=1482.00 fs, E_Pot=-756.29819474 Hartree Al 2.6636402987 0.7878735922 -2.6678255470 O 2.6054646147 2.7583845565 -2.3097662454 H 3.3213425607 3.4249196026 -2.1482449855 H 1.8093017330 3.0257117110 -1.8078353833 O 4.5089547218 1.0070263983 -3.2566080898 H 4.7515203545 1.2549719013 -4.1744966684 H 5.3236605677 1.0290111814 -2.7176308505 O 1.0943207976 0.5576624168 -2.0280480529 H 0.1672235605 0.6476181140 -2.2692179477 H -18.8962014366 0.2375230833 17.4108188514 O 2.7766088559 -1.0951090116 -3.2755369227 H 3.4852118883 -1.7539895218 -3.4475406716 H 1.9855642083 -1.5780921641 -2.9346113512 O 2.2314250958 1.2880198869 -4.5939618998 H 1.8681733997 0.6562579879 -5.2519050593 H 1.8570392525 2.1691630518 -4.8187312091 O 3.2777021478 0.3209770377 -0.8422289262 H 3.8187652810 -0.4124878120 -0.4965341711 H 2.4039845271 0.2556637339 -0.3645003463 N -17.9134106984 0.5080460535 17.3417561471 H -17.4713244627 0.0613977437 16.5090978614 H -17.9212992382 1.5158700042 17.1247228857 H -17.3722070567 0.2547701579 18.1640442598 23 # ORCA AIMD Position Step 1483, t=1483.00 fs, E_Pot=-756.29833396 Hartree Al 2.6667185907 0.7897882803 -2.6684394990 O 2.6105506577 2.7593711093 -2.3106739546 H 3.3285504983 3.4200381704 -2.1474501062 H 1.8090913967 3.0457651913 -1.8127904910 O 4.5132218196 1.0062721139 -3.2595274163 H 4.7476325420 1.2483271515 -4.1756533371 H 5.3339947745 1.0341737733 -2.7253161205 O 1.0996327685 0.5570963493 -2.0308644377 H 0.1696198432 0.6483017449 -2.2722954464 H -18.8784781509 0.2248436393 17.4305225143 O 2.7804395681 -1.0979678199 -3.2790537828 H 3.4867344030 -1.7540362419 -3.4464014205 H 1.9903911667 -1.5810444173 -2.9356512564 O 2.2380836109 1.2880070963 -4.5977782129 H 1.8696460591 0.6588412058 -5.2563588033 H 1.8631589861 2.1716757159 -4.8243516731 O 3.2851095834 0.3214155126 -0.8450177149 H 3.8222072836 -0.4179778571 -0.4984869330 H 2.4105276760 0.2588112033 -0.3662905727 N -17.8983598394 0.5080138073 17.3587602585 H -17.4277612391 0.0584033944 16.5222703153 H -17.9089980410 1.5293834080 17.1393324077 H -17.3508297624 0.2523451434 18.1907959752 23 # ORCA AIMD Position Step 1484, t=1484.00 fs, E_Pot=-756.29818244 Hartree Al 2.6698129666 0.7917341298 -2.6692066260 O 2.6157956933 2.7603661315 -2.3115588623 H 3.3333533558 3.4134041458 -2.1468883842 H 1.8097350846 3.0655462309 -1.8179423641 O 4.5175003228 1.0055070776 -3.2622589421 H 4.7438851503 1.2424357243 -4.1801208414 H 5.3453500535 1.0393303926 -2.7318755023 O 1.1047259555 0.5564495200 -2.0334956990 H 0.1703715726 0.6493668945 -2.2759800435 H -18.8661682219 0.2070680088 17.4514392729 O 2.7840706852 -1.1007975010 -3.2824736899 H 3.4899011173 -1.7545061888 -3.4463075580 H 1.9956141037 -1.5837108019 -2.9377476374 O 2.2448031413 1.2880801882 -4.6015529185 H 1.8713569456 0.6604651526 -5.2604213677 H 1.8700155539 2.1731079016 -4.8289355854 O 3.2923403312 0.3219451796 -0.8477148280 H 3.8283571864 -0.4243721492 -0.5004271216 H 2.4189412416 0.2631501340 -0.3702497800 N -17.8827970998 0.5082096154 17.3746197205 H -17.3893060376 0.0557819707 16.5405537805 H -17.8942399058 1.5426404054 17.1586729963 H -17.3287416505 0.2517275775 18.2226158172 23 # ORCA AIMD Position Step 1485, t=1485.00 fs, E_Pot=-756.29798483 Hartree Al 2.6729427429 0.7936980776 -2.6701361142 O 2.6209529681 2.7613670427 -2.3123429128 H 3.3375730340 3.4064433643 -2.1463448555 H 1.8135301839 3.0837285527 -1.8248280587 O 4.5218612964 1.0047284386 -3.2647048886 H 4.7405173755 1.2374645031 -4.1885634327 H 5.3561720388 1.0444086557 -2.7382594525 O 1.1094363990 0.5557300900 -2.0359690991 H 0.1716794420 0.6505861486 -2.2796904954 H -18.8559381853 0.1856144503 17.4726684275 O 2.7874695545 -1.1035229115 -3.2857857671 H 3.4955447329 -1.7561553300 -3.4474605470 H 2.0009437106 -1.5862320742 -2.9407927260 O 2.2515537983 1.2882582649 -4.6053152143 H 1.8735348681 0.6612824595 -5.2637343699 H 1.8778745666 2.1730230398 -4.8323029970 O 3.2995037364 0.3224733104 -0.8502971447 H 3.8359594391 -0.4300318738 -0.5031432340 H 2.4286359915 0.2685403242 -0.3759000741 N -17.8665421391 0.5086208496 17.3895802432 H -17.3579601466 0.0550400397 16.5659597988 H -17.8775584390 1.5512656658 17.1832435108 H -17.3092150567 0.2545428233 18.2545126331 23 # ORCA AIMD Position Step 1486, t=1486.00 fs, E_Pot=-756.29820282 Hartree Al 2.6761250434 0.7956649646 -2.6712354517 O 2.6258422364 2.7623336359 -2.3130037144 H 3.3433073363 3.4007641304 -2.1455496881 H 1.8214168113 3.0994246061 -1.8341401811 O 4.5263858586 1.0039633127 -3.2668971776 H 4.7373663753 1.2330940470 -4.1996779019 H 5.3651411777 1.0493448341 -2.7453249893 O 1.1136391986 0.5549461319 -2.0383087682 H 0.1752808757 0.6517718743 -2.2829511740 H -18.8433307231 0.1626366409 17.4932728916 O 2.7906825377 -1.1061151098 -3.2890028011 H 3.5034354232 -1.7588328572 -3.4497983666 H 2.0059001934 -1.5889295804 -2.9445722573 O 2.2583294798 1.2885101524 -4.6090768251 H 1.8763812246 0.6614875389 -5.2659738837 H 1.8866380046 2.1717483794 -4.8345279727 O 3.3067515514 0.3229186576 -0.8527778979 H 3.8437207199 -0.4333634648 -0.5073247058 H 2.4383478176 0.2747003419 -0.3822826511 N -17.8496570402 0.5091640948 17.4040615465 H -17.3340510686 0.0564572578 16.5980401116 H -17.8596593734 1.5529453768 17.2127969673 H -17.2947730093 0.2618297631 18.2823253948 23 # ORCA AIMD Position Step 1487, t=1487.00 fs, E_Pot=-756.29880505 Hartree Al 2.6793747094 0.7976184899 -2.6725097319 O 2.6304310133 2.7632208843 -2.3135738251 H 3.3519608233 3.3973269853 -2.1443797772 H 1.8326266625 3.1124540415 -1.8455353890 O 4.5311179137 1.0032547086 -3.2689768840 H 4.7340473663 1.2287187299 -4.2108945304 H 5.3717389721 1.0541080767 -2.7534521003 O 1.1172985625 0.5540997920 -2.0405207365 H 0.1815950547 0.6528649418 -2.2856070711 H -18.8246357779 0.1403750793 17.5124320111 O 2.7938132768 -1.1085914827 -3.2921517347 H 3.5123843744 -1.7615905625 -3.4530277242 H 2.0100329505 -1.5921721576 -2.9488624910 O 2.2651472000 1.2887694447 -4.6128238753 H 1.8799901211 0.6612002904 -5.2669821258 H 1.8958971565 2.1702443944 -4.8359044275 O 3.3142084764 0.3232518332 -0.8552060773 H 3.8508277660 -0.4335339930 -0.5132479333 H 2.4466752954 0.2812799909 -0.3882858432 N -17.8323800715 0.5097230850 17.4185519859 H -17.3161420746 0.0590813178 16.6339858336 H -17.8413580583 1.5478476452 17.2463339296 H -17.2864882791 0.2737484983 18.3038428418 23 # ORCA AIMD Position Step 1488, t=1488.00 fs, E_Pot=-756.29918053 Hartree Al 2.6826997208 0.7995399740 -2.6739591198 O 2.6348673661 2.7640108941 -2.3141248639 H 3.3635575217 3.3959060129 -2.1429919685 H 1.8448583122 3.1233911089 -1.8577557561 O 4.5360342963 1.0026404489 -3.2711228861 H 4.7302341773 1.2237640097 -4.2196441089 H 5.3764410999 1.0587161844 -2.7624131497 O 1.1204834530 0.5531870732 -2.0425924656 H 0.1895680206 0.6539555916 -2.2878641356 H -18.7981713493 0.1205878225 17.5295802259 O 2.7969711810 -1.1109933953 -3.2952582836 H 3.5208351294 -1.7632154552 -3.4567663944 H 2.0131630733 -1.5961978795 -2.9535370753 O 2.2720395611 1.2889659014 -4.6165192518 H 1.8842982170 0.6603954584 -5.2668501165 H 1.9051124692 2.1696762250 -4.8368387898 O 3.3219116863 0.3235164826 -0.8576503230 H 3.8572476641 -0.4308708071 -0.5206174778 H 2.4527675681 0.2879268578 -0.3930867404 N -17.8150342675 0.5101821048 17.4335173312 H -17.3012733849 0.0609753729 16.6692046994 H -17.8235249085 1.5385329642 17.2822266838 H -17.2837700191 0.2895273216 18.3192474275 23 # ORCA AIMD Position Step 1489, t=1489.00 fs, E_Pot=-756.29891429 Hartree Al 2.6861036049 0.8014107617 -2.6755798147 O 2.6394264036 2.7647209253 -2.3147384852 H 3.3767868216 3.3952138369 -2.1417869277 H 1.8551238655 3.1333069949 -1.8691391726 O 4.5410476486 1.0021370156 -3.2734764937 H 4.7258577384 1.2179327250 -4.2244540374 H 5.3805146189 1.0632388205 -2.7714978844 O 1.1233360271 0.5521988522 -2.0444988310 H 0.1971493552 0.6552472136 -2.2901834343 H -18.7647469168 0.1041861518 17.5444941677 O 2.8002219846 -1.1133563443 -3.2983345503 H 3.5275603205 -1.7628301193 -3.4607041600 H 2.0154985385 -1.6010115460 -2.9586273971 O 2.2790422659 1.2890585880 -4.6201148690 H 1.8890992797 0.6589355397 -5.2658859917 H 1.9138556668 2.1708492132 -4.8377058361 O 3.3297888715 0.3238205916 -0.8601780973 H 3.8636655021 -0.4267566907 -0.5286472611 H 2.4568015475 0.2943264375 -0.3964393507 N -17.7979225462 0.5104418004 17.4492879450 H -17.2857759447 0.0599212264 16.6986827743 H -17.8070339877 1.5292803572 17.3184694448 H -17.2844643881 0.3075758169 18.3311187967 23 # ORCA AIMD Position Step 1490, t=1490.00 fs, E_Pot=-756.29830497 Hartree Al 2.6895869178 0.8032140101 -2.6773653662 O 2.6443811552 2.7653962909 -2.3154707097 H 3.3897323696 3.3936055536 -2.1412243906 H 1.8611027823 3.1431743377 -1.8783809049 O 4.5460387018 1.0017342007 -3.2760854293 H 4.7211822979 1.2113186775 -4.2255188939 H 5.3854607788 1.0677669565 -2.7798510085 O 1.1260054931 0.5511262094 -2.0462160298 H 0.2022952029 0.6569539232 -2.2930380508 H -18.7276038693 0.0910547679 17.5573069968 O 2.8035613529 -1.1156854905 -3.3013739873 H 3.5321546757 -1.7602965103 -3.4647205290 H 2.0175799174 -1.6063861075 -2.9643023296 O 2.2861802074 1.2890569138 -4.6235665831 H 1.8941159818 0.6566735954 -5.2645038951 H 1.9219961359 2.1737670813 -4.8387352295 O 3.3376852469 0.3243036500 -0.8628396597 H 3.8711252774 -0.4230954474 -0.5363224360 H 2.4599620848 0.3001924537 -0.3986755381 N -17.7811901795 0.5104287329 17.4659185966 H -17.2667969915 0.0546976478 16.7192151078 H -17.7927008725 1.5245734087 17.3530204858 H -17.2852843191 0.3257662706 18.3438748929 23 # ORCA AIMD Position Step 1491, t=1491.00 fs, E_Pot=-756.29782382 Hartree Al 2.6931465952 0.8049353397 -2.6793073359 O 2.6498655736 2.7660999117 -2.3163226664 H 3.4007942488 3.3898746175 -2.1416086212 H 1.8623826663 3.1532323995 -1.8852104513 O 4.5509041516 1.0014006947 -3.2788798753 H 4.7167467944 1.2043651116 -4.2246381347 H 5.3923002747 1.0723675654 -2.7869021238 O 1.1285739800 0.5499675937 -2.0477384568 H 0.2041031742 0.6591762834 -2.2966264088 H -18.6917578693 0.0801113514 17.5684290804 O 2.8069200834 -1.1179436082 -3.3043550686 H 3.5351674671 -1.7562919398 -3.4689174895 H 2.0200524561 -1.6119814484 -2.9707707795 O 2.2934588394 1.2890149389 -4.6268453160 H 1.8990940350 0.6535849866 -5.2630642151 H 1.9297230882 2.1775903301 -4.8399900335 O 3.3454344693 0.3250825587 -0.8656583757 H 3.8804249098 -0.4214416845 -0.5428011728 H 2.4639110568 0.3052506332 -0.4004213719 N -17.7647172609 0.5101245537 17.4831429177 H -17.2436384784 0.0461493427 16.7311743251 H -17.7812080653 1.5270587041 17.3841609236 H -17.2827584027 0.3419422927 18.3622946224 23 # ORCA AIMD Position Step 1492, t=1492.00 fs, E_Pot=-756.29759256 Hartree Al 2.6967750472 0.8065622220 -2.6813957405 O 2.6558165016 2.7668937635 -2.3172430275 H 3.4093414035 3.3837597006 -2.1429551884 H 1.8606952272 3.1627750717 -1.8904765777 O 4.5555966962 1.0010980845 -3.2816961599 H 4.7132098708 1.1976924406 -4.2245151476 H 5.4010619224 1.0770371505 -2.7926656227 O 1.1310212967 0.5487336572 -2.0490875676 H 0.2033474877 0.6618279164 -2.3007276150 H -18.6624620985 0.0698049379 17.5783717550 O 2.8101962243 -1.1200564144 -3.3072511152 H 3.5378434910 -1.7520536452 -3.4735644000 H 2.0233916809 -1.6175090317 -2.9781636299 O 2.3008653345 1.2890016293 -4.6299401438 H 1.9038852640 0.6498610008 -5.2617451624 H 1.9373982479 2.1810192988 -4.8414395117 O 3.3529357951 0.3262011865 -0.8686288641 H 3.8915648371 -0.4222059273 -0.5477676413 H 2.4700812662 0.3092356952 -0.4022191140 N -17.7481441503 0.5096006468 17.5005527129 H -17.2177533134 0.0370060946 16.7382081875 H -17.7729984125 1.5361140074 17.4107337885 H -17.2746256254 0.3545534509 18.3891613782 23 # ORCA AIMD Position Step 1493, t=1493.00 fs, E_Pot=-756.29747992 Hartree Al 2.7004595814 0.8080834369 -2.6836190305 O 2.6620187825 2.7678077076 -2.3181635568 H 3.4159245558 3.3760477575 -2.1449683511 H 1.8589736516 3.1705428339 -1.8955993097 O 4.5601374915 1.0007982822 -3.2843528237 H 4.7111316849 1.1918326826 -4.2275488391 H 5.4107927301 1.0816912906 -2.7977296404 O 1.1332533976 0.5474455479 -2.0503065431 H 0.2020364134 0.6646704138 -2.3048058337 H -18.6429365737 0.0590806578 17.5875356441 O 2.8133033389 -1.1219362733 -3.3100432453 H 3.5415458712 -1.7488649442 -3.4789686151 H 2.0277050230 -1.6228673090 -2.9864522932 O 2.3083788050 1.2890647682 -4.6328543773 H 1.9084821743 0.6459130275 -5.2604994853 H 1.9453401337 2.1828675518 -4.8430670033 O 3.3601954157 0.3276150235 -0.8717268114 H 3.9036137662 -0.4244376826 -0.5515281633 H 2.4791447523 0.3119145387 -0.4042438793 N -17.7310572621 0.5089908147 17.5178847905 H -17.1915482157 0.0306135508 16.7452216103 H -17.7681605091 1.5481378578 17.4321932818 H -17.2608681931 0.3630502434 18.4234241591 23 # ORCA AIMD Position Step 1494, t=1494.00 fs, E_Pot=-756.29736148 Hartree Al 2.7041843243 0.8094883663 -2.6859652297 O 2.6682109629 2.7688138034 -2.3190417404 H 3.4220294463 3.3682986593 -2.1471260181 H 1.8599207448 3.1754093496 -1.9018035421 O 4.5645966284 1.0004977507 -3.2867507183 H 4.7107726180 1.1869725518 -4.2345424593 H 5.4200637000 1.0861950614 -2.8029495366 O 1.1351733281 0.5461277305 -2.0514434982 H 0.2022939937 0.6674358154 -2.3082952268 H -18.6326148682 0.0482740321 17.5961028860 O 2.8162178858 -1.1235168804 -3.3127316105 H 3.5470467983 -1.7474517650 -3.4853085844 H 2.0326860086 -1.6281922166 -2.9954364906 O 2.3159839978 1.2892064630 -4.6355962581 H 1.9129847140 0.6422639697 -5.2591245960 H 1.9536412678 2.1825656846 -4.8449581740 O 3.3673151510 0.3292232278 -0.8749294258 H 3.9151237354 -0.4263666893 -0.5547866204 H 2.4907878232 0.3131195290 -0.4061886678 N -17.7132274405 0.5084010931 17.5351576840 H -17.1670899664 0.0296311681 16.7563162352 H -17.7663755966 1.5583359753 17.4485087443 H -17.2434698679 0.3677581700 18.4605920048 23 # ORCA AIMD Position Step 1495, t=1495.00 fs, E_Pot=-756.29735774 Hartree Al 2.7079334704 0.8107674513 -2.6884225572 O 2.6741980677 2.7698310143 -2.3198824629 H 3.4293603635 3.3622167191 -2.1488636841 H 1.8649337569 3.1769235477 -1.9095911036 O 4.5690536304 1.0002182330 -3.2889296125 H 4.7120309655 1.1828819879 -4.2442263494 H 5.4276672812 1.0904201376 -2.8090266535 O 1.1367473345 0.5447991795 -2.0525332228 H 0.2052707949 0.6699627770 -2.3108851197 H -18.6274479408 0.0390798908 17.6041070020 O 2.8189979273 -1.1247792289 -3.3153383075 H 3.5540902445 -1.7476316832 -3.4925215614 H 2.0377530293 -1.6337913583 -3.0048101960 O 2.3236803602 1.2893804873 -4.6381685802 H 1.9175260515 0.6393846510 -5.2573947269 H 1.9621061777 2.1803644719 -4.8473241005 O 3.3744392825 0.3309231566 -0.8782344873 H 3.9248013790 -0.4262948990 -0.5582747331 H 2.5038836003 0.3127808551 -0.4073585109 N -17.6947221396 0.5078549929 17.5525933086 H -17.1454049491 0.0353685169 16.7737169727 H -17.7669708320 1.5626080629 17.4600241600 H -17.2251724010 0.3694461500 18.4949957307 23 # ORCA AIMD Position Step 1496, t=1496.00 fs, E_Pot=-756.29773531 Hartree Al 2.7116852616 0.8119103520 -2.6909759836 O 2.6799411705 2.7707580961 -2.3207374123 H 3.4389167479 3.3589038103 -2.1497917050 H 1.8736006471 3.1755530095 -1.9185311447 O 4.5735570359 0.9999935520 -3.2910440879 H 4.7145580410 1.1790751600 -4.2539477519 H 5.4331344810 1.0942934470 -2.8161963978 O 1.1380384861 0.5434709828 -2.0535928678 H 0.2107280156 0.6722600395 -2.3126298910 H -18.6220532158 0.0335593689 17.6115911404 O 2.8217587193 -1.1257536181 -3.3178998181 H 3.5615287099 -1.7484533904 -3.5003205578 H 2.0423060380 -1.6399711570 -3.0142630655 O 2.3314840355 1.2895110453 -4.6405621012 H 1.9221753780 0.6375157630 -5.2552162161 H 1.9703073758 2.1772192221 -4.8504620302 O 3.3816893986 0.3326583420 -0.8816638976 H 3.9320971481 -0.4233818638 -0.5624273133 H 2.5169393015 0.3109479521 -0.4069571137 N -17.6758499107 0.5073160274 17.5704717970 H -17.1262114702 0.0475814784 16.7974078275 H -17.7690625156 1.5588062883 17.4673304663 H -17.2082501450 0.3689522648 18.5221097618 23 # ORCA AIMD Position Step 1497, t=1497.00 fs, E_Pot=-756.29846238 Hartree Al 2.7154126217 0.8129063382 -2.6936069486 O 2.6855866594 2.7715095538 -2.3216877787 H 3.4503487428 3.3583745962 -2.1498398340 H 1.8838638612 3.1725945007 -1.9273902049 O 4.5781016896 0.9998513716 -3.2932842442 H 4.7179518046 1.1750782817 -4.2610272167 H 5.4368957265 1.0978195806 -2.8241294488 O 1.1391953253 0.5421455225 -2.0546212265 H 0.2171598788 0.6745086791 -2.3139253196 H -18.6118888896 0.0330829401 17.6186995887 O 2.8246161785 -1.1265001805 -3.3204504688 H 3.5679147562 -1.7487036734 -3.5083262867 H 2.0460249823 -1.6468313267 -3.0235976230 O 2.3394184066 1.2895254626 -4.6427564527 H 1.9268879969 0.6365862465 -5.2527009045 H 1.9777659578 2.1743480047 -4.8546505422 O 3.3891064311 0.3344391271 -0.8852502434 H 3.9374534245 -0.4179871438 -0.5672407578 H 2.5287419012 0.3078005263 -0.4044587116 N -17.6570370553 0.5067359399 17.5890301082 H -17.1079528446 0.0645804701 16.8252382236 H -17.7717353985 1.5471950643 17.4711693837 H -17.1938916532 0.3670034762 18.5398028122 23 # ORCA AIMD Position Step 1498, t=1498.00 fs, E_Pot=-756.29915284 Hartree Al 2.7190894532 0.8137459548 -2.6962962186 O 2.6914090304 2.7720357978 -2.3228182682 H 3.4620629580 3.3596522094 -2.1492299698 H 1.8928211979 3.1697595337 -1.9345736546 O 4.5826323726 0.9998008912 -3.2957944674 H 4.7219101769 1.1706277937 -4.2639250220 H 5.4400730340 1.1010753192 -2.8320571290 O 1.1404031707 0.5408181253 -2.0556042010 H 0.2224244812 0.6770001411 -2.3153507987 H -18.5944678036 0.0377516236 17.6256692238 O 2.8276332394 -1.1270814820 -3.3230066543 H 3.5721812363 -1.7474609829 -3.5162413049 H 2.0490368679 -1.6541492071 -3.0328031108 O 2.3474994531 1.2893881967 -4.6447296228 H 1.9315155363 0.6362474136 -5.2501285472 H 1.9841866688 2.1726514142 -4.8600243190 O 3.3966230825 0.3363345527 -0.8890162832 H 3.9421823506 -0.4115300980 -0.5723247966 H 2.5389194835 0.3036403517 -0.3999058266 N -17.6387128670 0.5060784266 17.6083993357 H -17.0881342146 0.0836466056 16.8534978000 H -17.7742241999 1.5303463296 17.4723536655 H -17.1820439539 0.3641530140 18.5487413188 23 # ORCA AIMD Position Step 1499, t=1499.00 fs, E_Pot=-756.29944228 Hartree Al 2.7226882543 0.8144213591 -2.6990233970 O 2.6976700720 2.7723317618 -2.3241843700 H 3.4720457787 3.3614060332 -2.1483020041 H 1.8981914829 3.1684109158 -1.9388366012 O 4.5870741613 0.9998300317 -3.2986159679 H 4.7263298547 1.1657767209 -4.2628748012 H 5.4439348371 1.1041519364 -2.8390803254 O 1.1418083474 0.5394879046 -2.0565363104 H 0.2249818832 0.6799581288 -2.3173356815 H -18.5698983543 0.0461905912 17.6327841966 O 2.8307960085 -1.1275377925 -3.3255636201 H 3.5741194269 -1.7444853842 -3.5239775722 H 2.0518441781 -1.6613966596 -3.0420035851 O 2.3557232793 1.2891192551 -4.6464719087 H 1.9358819839 0.6360163159 -5.2478415899 H 1.9896275506 2.1722768326 -4.8664782708 O 3.4040918887 0.3384355258 -0.8929560590 H 3.9479769900 -0.4058795738 -0.5771329928 H 2.5480364904 0.2988681455 -0.3939840059 N -17.6211971762 0.5053204893 17.6285217715 H -17.0641920217 0.1018718485 16.8782297959 H -17.7759804274 1.5125270579 17.4717188360 H -17.1714095114 0.3607387997 18.5524143099 23 # ORCA AIMD Position Step 1500, t=1500.00 fs, E_Pot=-756.29917365 Hartree Al 2.7261868329 0.8149285386 -2.7017701460 O 2.7044787759 2.7724378006 -2.3257845808 H 3.4787839848 3.3626141084 -2.1473215999 H 1.8996368003 3.1688835744 -1.9399240881 O 4.5913722298 0.9999113672 -3.3016695188 H 4.7313081256 1.1608581023 -4.2598034724 H 5.4492725455 1.1070944876 -2.8445305977 O 1.1434611429 0.5381634574 -2.0574317123 H 0.2246877562 0.6834154287 -2.3199396161 H -18.5408213099 0.0556739353 17.6402942982 O 2.8340249971 -1.1278723423 -3.3280996396 H 3.5744682402 -1.7402787420 -3.5317017262 H 2.0550592015 -1.6679309282 -3.0513608299 O 2.3640601071 1.2887841093 -4.6479967911 H 1.9398954320 0.6354809563 -5.2460696688 H 1.9945186484 2.1725672426 -4.8736650936 O 3.4113524995 0.3408002068 -0.8970274736 H 3.9561864221 -0.4024269978 -0.5813257708 H 2.5572712377 0.2939307923 -0.3877879650 N -17.6045887179 0.5044588033 17.6490762319 H -17.0347747958 0.1172465140 16.8970806913 H -17.7766222564 1.4983743002 17.4701418217 H -17.1597577588 0.3569064286 18.5564601765 23 # ORCA AIMD Position Step 1501, t=1501.00 fs, E_Pot=-756.29849025 Hartree Al 2.7295666284 0.8152661118 -2.7045206656 O 2.7117347101 2.7724217638 -2.3275611201 H 3.4819066667 3.3630112593 -2.1463510815 H 1.8990388099 3.1703312257 -1.9386923012 O 4.5955230426 1.0000139549 -3.3047850595 H 4.7370753612 1.1563508050 -4.2576034968 H 5.4559757221 1.1098530002 -2.8482287705 O 1.1453090593 0.5368662705 -2.0583289250 H 0.2229497528 0.6871684653 -2.3228018166 H -18.5117916735 0.0625616079 17.6483376159 O 2.8372141301 -1.1280516086 -3.3305874842 H 3.5746127463 -1.7358433828 -3.5397740573 H 2.0590892786 -1.6732267785 -3.0609579640 O 2.3724603785 1.2884600113 -4.6493432895 H 1.9436300077 0.6344519646 -5.2448085384 H 1.9994926587 2.1724524030 -4.8810968468 O 3.4183114047 0.3434092542 -0.9011567153 H 3.9672026448 -0.4013127699 -0.5850726826 H 2.5677775851 0.2892554303 -0.3824114944 N -17.5886967037 0.5035487949 17.6695099341 H -17.0007087859 0.1293339152 16.9106136688 H -17.7757117244 1.4910843443 17.4686811849 H -17.1447268293 0.3527649853 18.5668733535 23 # ORCA AIMD Position Step 1502, t=1502.00 fs, E_Pot=-756.29792541 Hartree Al 2.7328133744 0.8154346375 -2.7072619390 O 2.7191867368 2.7723413134 -2.3294330384 H 3.4823015863 3.3631622347 -2.1452246064 H 1.8994329308 3.1712531908 -1.9366019241 O 4.5995788900 1.0001165447 -3.3077818389 H 4.7438448469 1.1526656231 -4.2588421958 H 5.4630869276 1.1122879347 -2.8504890890 O 1.1472484469 0.5356247481 -2.0592783424 H 0.2219216122 0.6908823637 -2.3253538695 H -18.4876563169 0.0632474093 17.6569131591 O 2.8402813265 -1.1280228237 -3.3330083914 H 3.5759882242 -1.7322111285 -3.5485926737 H 2.0639159386 -1.6770658803 -3.0707255836 O 2.3808673667 1.2881988945 -4.6505677067 H 1.9473432119 0.6330031067 -5.2437977940 H 2.0051450150 2.1710013624 -4.8882926509 O 3.4249799141 0.3461624597 -0.9052582498 H 3.9803492943 -0.4013171288 -0.5890799566 H 2.5801644305 0.2851884823 -0.3785787389 N -17.5731002557 0.5027300414 17.6892562939 H -16.9647326264 0.1389760562 16.9218977299 H -17.7725577890 1.4910911489 17.4687357434 H -17.1251174608 0.3487025753 18.5872209740 23 # ORCA AIMD Position Step 1503, t=1503.00 fs, E_Pot=-756.29783362 Hartree Al 2.7359165804 0.8154354983 -2.7099828942 O 2.7265508684 2.7722129612 -2.3313360555 H 3.4817361622 3.3641848060 -2.1436268492 H 1.9034648391 3.1702614191 -1.9349929411 O 4.6036263971 1.0002169612 -3.3105663924 H 4.7516309843 1.1499408198 -4.2644104746 H 5.4692862819 1.1142268375 -2.8518872388 O 1.1491963746 0.5344647606 -2.0603240481 H 0.2233825553 0.6942610949 -2.3271221883 H -18.4710749814 0.0555224369 17.6659736787 O 2.8432121264 -1.1277431341 -3.3353636476 H 3.5793919413 -1.7299109779 -3.5583877601 H 2.0690631679 -1.6795969028 -3.0804379048 O 2.3892306760 1.2880049043 -4.6517281576 H 1.9514076644 0.6313766284 -5.2426221230 H 2.0118264353 2.1678811929 -4.8949116949 O 3.4314587135 0.3489206805 -0.9092643707 H 3.9943326283 -0.4005016348 -0.5943034678 H 2.5942256497 0.2819567273 -0.3764335761 N -17.5573518022 0.5021672152 17.7079925981 H -16.9302132382 0.1474020269 16.9347815435 H -17.7662823131 1.4961828260 17.4719962415 H -17.1018743465 0.3456205076 18.6166279535 23 # ORCA AIMD Position Step 1504, t=1504.00 fs, E_Pot=-756.29794525 Hartree Al 2.7388661614 0.8152693864 -2.7126718784 O 2.7336278495 2.7720130958 -2.3332450900 H 3.4820918780 3.3671850740 -2.1412624839 H 1.9122554674 3.1666402001 -1.9345465053 O 4.6077514341 1.0003312231 -3.3131836044 H 4.7601624908 1.1479810951 -4.2730102125 H 5.4735055378 1.1155394532 -2.8529462206 O 1.1511444443 0.5334029888 -2.0614927074 H 0.2279595381 0.6971805288 -2.3279375146 H -18.4607184896 0.0396006423 17.6755918665 O 2.8460725387 -1.1272032534 -3.3376786170 H 3.5845970984 -1.7286870604 -3.5690818616 H 2.0737692670 -1.6812399398 -3.0897742466 O 2.3975181240 1.2878347259 -4.6528686130 H 1.9561793971 0.6298010655 -5.2408932733 H 2.0195453007 2.1635410209 -4.9008261642 O 3.4378892116 0.3515652889 -0.9131503442 H 4.0079362069 -0.3971530065 -0.6015367718 H 2.6089805513 0.2796544928 -0.3755451259 N -17.5412049502 0.5019450222 17.7257141666 H -16.8998701231 0.1555131583 16.9522900520 H -17.7561287718 1.5028202544 17.4801215062 H -17.0777654164 0.3447652068 18.6504261876 23 # ORCA AIMD Position Step 1505, t=1505.00 fs, E_Pot=-756.29795303 Hartree Al 2.7416605177 0.8149380218 -2.7153213108 O 2.7403840245 2.7717041976 -2.3351747767 H 3.4844860380 3.3726046476 -2.1380605217 H 1.9250092786 3.1605587384 -1.9350758293 O 4.6120064445 1.0004820020 -3.3157871501 H 4.7689670701 1.1463829814 -4.2818972871 H 5.4753962142 1.1161968872 -2.8538789567 O 1.1531727482 0.5324385632 -2.0627812738 H 0.2347357463 0.6997809390 -2.3280515817 H -18.4518841763 0.0179333976 17.6860275728 O 2.8489793797 -1.1264324998 -3.3399928783 H 3.5904710618 -1.7276178498 -3.5803063655 H 2.0773380776 -1.6824650614 -3.0984544518 O 2.4057210521 1.2876167946 -4.6540084739 H 1.9618849401 0.6283492054 -5.2383949317 H 2.0280246681 2.1590378781 -4.9061076066 O 3.4443961372 0.3540421007 -0.9169430241 H 4.0205593031 -0.3904845408 -0.6111188235 H 2.6230460786 0.2782578546 -0.3750954485 N -17.5246932763 0.5020265427 17.7426360236 H -16.8750291873 0.1635836103 16.9757946196 H -17.7417732105 1.5076604371 17.4943373457 H -17.0560503745 0.3472676258 18.6827436057 23 # ORCA AIMD Position Step 1506, t=1506.00 fs, E_Pot=-756.29804505 Hartree Al 2.7442995463 0.8144428651 -2.7179236677 O 2.7469709406 2.7712643048 -2.3371692673 H 3.4888015426 3.3798619983 -2.1342921504 H 1.9392130976 3.1529810071 -1.9355796428 O 4.6163914672 1.0006843250 -3.3185586176 H 4.7775711740 1.1447515409 -4.2882644805 H 5.4754429942 1.1162823006 -2.8545070822 O 1.1554253207 0.5315597786 -2.0641703743 H 0.2417959806 0.7023857313 -2.3279821956 H -18.4390045142 -0.0059951334 17.6976298011 O 2.8520440095 -1.1254841513 -3.3423459937 H 3.5955879166 -1.7256144956 -3.5915684166 H 2.0794500174 -1.6835424993 -3.1063249394 O 2.4138521308 1.2872826491 -4.6551427972 H 1.9685389768 0.6268479376 -5.2351917467 H 2.0368595040 2.1556309791 -4.9109405939 O 3.4510401780 0.3563785738 -0.9207066173 H 4.0324749889 -0.3809446968 -0.6228064134 H 2.6351808718 0.2776690975 -0.3742718710 N -17.5080454710 0.5022922257 17.7590710193 H -16.8553209887 0.1711939403 17.0047339871 H -17.7234933600 1.5086829116 17.5151413103 H -17.0392181053 0.3537448990 18.7089393214 23 # ORCA AIMD Position Step 1507, t=1507.00 fs, E_Pot=-756.29859110 Hartree Al 2.7467875450 0.8137863710 -2.7204730992 O 2.7536521431 2.7707009807 -2.3392808283 H 3.4939028850 3.3875455730 -2.1305079655 H 1.9515715702 3.1452431356 -1.9346445220 O 4.6208561201 1.0009366260 -3.3216243586 H 4.7856909623 1.1428749248 -4.2904669889 H 5.4747353274 1.1159597796 -2.8543554137 O 1.1580475474 0.5307515704 -2.0656356887 H 0.2471102447 0.7053573302 -2.3282733119 H -18.4179264802 -0.0289197879 17.7106814110 O 2.8553189900 -1.1244126670 -3.3447598008 H 3.5988839278 -1.7219332989 -3.6024675034 H 2.0803455012 -1.6843889822 -3.1134130525 O 2.4219301054 1.2867984277 -4.6562517283 H 1.9759508925 0.6249301733 -5.2316052825 H 2.0457400529 2.1542258663 -4.9154832206 O 3.4577882068 0.3586701386 -0.9245134546 H 4.0447227194 -0.3700478145 -0.6358557806 H 2.6448495638 0.2777611996 -0.3726477580 N -17.4915595934 0.5025974429 17.7753466371 H -16.8387718302 0.1773517688 17.0367993311 H -17.7021841704 1.5056749902 17.5421851691 H -17.0283872060 0.3641471471 18.7268062234 23 # ORCA AIMD Position Step 1508, t=1508.00 fs, E_Pot=-756.29957667 Hartree Al 2.7491337054 0.8129737277 -2.7229659491 O 2.7606585693 2.7700551426 -2.3415371904 H 3.4983713870 3.3940371758 -2.1273292939 H 1.9595478797 3.1383566695 -1.9311719581 O 4.6253234145 1.0012195749 -3.3249993806 H 4.7933442259 1.1408085291 -4.2886602963 H 5.4744723256 1.1154098606 -2.8529013708 O 1.1611129718 0.5300071741 -2.0671639263 H 0.2496140066 0.7088932561 -2.3291991949 H -18.3870959575 -0.0485995812 17.7252951612 O 2.8587754753 -1.1232511651 -3.3472300699 H 3.6000921329 -1.7165003724 -3.6128550320 H 2.0807364796 -1.6846091497 -3.1198880377 O 2.4299613963 1.2861810440 -4.6573154317 H 1.9838168386 0.6222043860 -5.2280857703 H 2.0546229816 2.1549471376 -4.9197473444 O 3.4645258705 0.3610385360 -0.9284136300 H 4.0586237048 -0.3597475699 -0.6492853067 H 2.6524826218 0.2784005753 -0.3703775008 N -17.4755038259 0.5028081367 17.7917299024 H -16.8223174914 0.1808002288 17.0685880663 H -17.6792698385 1.5002340094 17.5742971592 H -17.0231486768 0.3777578552 18.7369642683 23 # ORCA AIMD Position Step 1509, t=1509.00 fs, E_Pot=-756.30040483 Hartree Al 2.7513512346 0.8120137269 -2.7253998617 O 2.7680586532 2.7693973846 -2.3439144708 H 3.5012445553 3.3981667551 -2.1252132163 H 1.9626974149 3.1324142930 -1.9250473775 O 4.6297233347 1.0015015246 -3.3285725188 H 4.8008667686 1.1388572657 -4.2847517609 H 5.4754227535 1.1147598145 -2.8498636398 O 1.1645850855 0.5293358899 -2.0687639647 H 0.2498210377 0.7128984966 -2.3305943007 H -18.3478136703 -0.0642144500 17.7413737279 O 2.8623186638 -1.1219958766 -3.3497291043 H 3.5998370834 -1.7099579831 -3.6229069851 H 2.0814712683 -1.6837200301 -3.1259599639 O 2.4379315082 1.2854888421 -4.6583266268 H 1.9918507652 0.6184593153 -5.2250329835 H 2.0637526388 2.1570801511 -4.9235800788 O 3.4711146561 0.3635756105 -0.9324189945 H 4.0750676781 -0.3515247454 -0.6622466836 H 2.6593007544 0.2794342928 -0.3680935653 N -17.4600299781 0.5028205126 17.8083347237 H -16.8028378332 0.1805626453 17.0968303024 H -17.6565072502 1.4952447838 17.6096624886 H -17.0216545792 0.3932945261 18.7428012309 23 # ORCA AIMD Position Step 1510, t=1510.00 fs, E_Pot=-756.30039380 Hartree Al 2.7534595631 0.8109177806 -2.7277761539 O 2.7757160655 2.7688043354 -2.3463364580 H 3.5024986895 3.3996401623 -2.1243008684 H 1.9629141772 3.1265338558 -1.9173148237 O 4.6340235759 1.0017482782 -3.3321391907 H 4.8088104722 1.1374696887 -4.2816646177 H 5.4775611214 1.1140382026 -2.8454338546 O 1.1683376042 0.5287609266 -2.0704618344 H 0.2495131497 0.7170170765 -2.3319489525 H -18.3040810784 -0.0765573451 17.7586017330 O 2.8658298450 -1.1206047658 -3.3522194731 H 3.5993406747 -1.7034136554 -3.6330348784 H 2.0831786731 -1.6814087761 -3.1317729373 O 2.4458101706 1.2847894899 -4.6592949423 H 1.9999055020 0.6138191127 -5.2226549851 H 2.0735117908 2.1594273306 -4.9267512888 O 3.4774714971 0.3662989974 -0.9365069439 H 4.0938701443 -0.3456352269 -0.6743211730 H 2.6667507869 0.2806624998 -0.3665430888 N -17.4450738905 0.5025921308 17.8250465422 H -16.7785401246 0.1765999256 17.1199022487 H -17.6356584397 1.4937728302 17.6461550825 H -17.0209714426 0.4091159101 18.7498190347 23 # ORCA AIMD Position Step 1511, t=1511.00 fs, E_Pot=-756.29965430 Hartree Al 2.7554821511 0.8096988921 -2.7300997556 O 2.7833613981 2.7683201487 -2.3487105111 H 3.5030740467 3.3990889498 -2.1243905330 H 1.9633159942 3.1194043091 -1.9096436721 O 4.6382394060 1.0019341309 -3.3354880477 H 4.8177249417 1.1370481437 -4.2820012678 H 5.4801606623 1.1131891672 -2.8402512432 O 1.1722224984 0.5283090100 -2.0722873180 H 0.2507632528 0.7208147990 -2.3326801088 H -18.2617988744 -0.0878693861 17.7764766300 O 2.8692211129 -1.1190138913 -3.3546715791 H 3.5998457698 -1.6979741321 -3.6436954585 H 2.0859965377 -1.6777262601 -3.1373379163 O 2.4535659497 1.2841242657 -4.6602412747 H 2.0080102006 0.6087546128 -5.2209253595 H 2.0842042720 2.1608640805 -4.9291003228 O 3.4836143927 0.3691488853 -0.9406429828 H 4.1136954263 -0.3410227246 -0.6855614181 H 2.6759143542 0.2818233791 -0.3661971649 N -17.4303077026 0.5021878003 17.8415725078 H -16.7497818988 0.1701221567 17.1386123414 H -17.6181154951 1.4975821377 17.6817650739 H -17.0179811664 0.4235880589 18.7638156689 23 # ORCA AIMD Position Step 1512, t=1512.00 fs, E_Pot=-756.29906330 Hartree Al 2.7574459714 0.8083707357 -2.7323786044 O 2.7907117384 2.7679314495 -2.3509702218 H 3.5045086835 3.3977627580 -2.1250422367 H 1.9666914917 3.1099906666 -1.9035364457 O 4.6424219716 1.0020504757 -3.3385032494 H 4.8278864987 1.1377534078 -4.2866478666 H 5.4822341815 1.1121295369 -2.8351627174 O 1.1761387281 0.5279980953 -2.0742576090 H 0.2548821054 0.7239917358 -2.3324176896 H -18.2269659531 -0.1009130685 17.7944292294 O 2.8724777303 -1.1171663508 -3.3570794800 H 3.6019813569 -1.6942471021 -3.6551374496 H 2.0895246364 -1.6731222267 -3.1425263330 O 2.4611792980 1.2834875880 -4.6611853913 H 2.0163131880 0.6039487507 -5.2196624231 H 2.0958826009 2.1608024233 -4.9306510726 O 3.4896496087 0.3720271390 -0.9448091481 H 4.1326033795 -0.3359544181 -0.6962683086 H 2.6871435580 0.2826068943 -0.3670131691 N -17.4152216277 0.5017852110 17.8576559369 H -16.7186916512 0.1632388064 17.1555921170 H -17.6046336162 1.5060808242 17.7149195687 H -17.0107228285 0.4354839434 18.7880407315 23 # ORCA AIMD Position Step 1513, t=1513.00 fs, E_Pot=-756.29902606 Hartree Al 2.7593799945 0.8069470186 -2.7346225753 O 2.7975779937 2.7675764491 -2.3530986658 H 3.5082715215 3.3969438355 -2.1257863780 H 1.9743895658 3.0979882753 -1.8997266134 O 4.6466319813 1.0021068090 -3.3412173035 H 4.8391451260 1.1394242362 -4.2942352227 H 5.4830612167 1.1108124665 -2.8308946564 O 1.1800699667 0.5278294069 -2.0763669771 H 0.2618069895 0.7265200899 -2.3311632738 H -18.2030685247 -0.1172217949 17.8120362851 O 2.8756661805 -1.1150385936 -3.3594657212 H 3.6054078270 -1.6920701007 -3.6672296591 H 2.0930190033 -1.6683036461 -3.1471282941 O 2.4686491842 1.2828287765 -4.6621329546 H 2.0249582881 0.6000692029 -5.2186837149 H 2.1082840828 2.1594014455 -4.9316528451 O 3.4957191684 0.3748504980 -0.9490220917 H 4.1488768121 -0.3289252873 -0.7066903979 H 2.6999923103 0.2826895194 -0.3684051769 N -17.3993444256 0.5015794451 17.8732910951 H -16.6880057636 0.1582172554 17.1738832349 H -17.5952859619 1.5164526727 17.7445682513 H -16.9993144504 0.4441726728 18.8211487514 23 # ORCA AIMD Position Step 1514, t=1514.00 fs, E_Pot=-756.29899135 Hartree Al 2.7613125333 0.8054411984 -2.7368416006 O 2.8039372202 2.7671788438 -2.3551295794 H 3.5150295762 3.3972858905 -2.1263619834 H 1.9858683313 3.0839609423 -1.8979089411 O 4.6509113872 1.0021221371 -3.3437790750 H 4.8510005933 1.1416722820 -4.3018851454 H 5.4825367248 1.1092664269 -2.8278057165 O 1.1840840087 0.5277876085 -2.0785881315 H 0.2701332935 0.7286493128 -2.3292724747 H -18.1892896415 -0.1356262585 17.8291788325 O 2.8788991640 -1.1126493049 -3.3618726954 H 3.6089998360 -1.6906529980 -3.6794865922 H 2.0957579778 -1.6639614717 -3.1509497763 O 2.4759945198 1.2820728900 -4.6630688082 H 2.0339622778 0.5975458205 -5.2179640113 H 2.1208951881 2.1574646250 -4.9325292005 O 3.5019406116 0.3775900592 -0.9533328396 H 4.1617067545 -0.3193560929 -0.7168093492 H 2.7134562850 0.2817914249 -0.3694537841 N -17.3824763031 0.5016426501 17.8887487104 H -16.6599326590 0.1568061046 17.1956803888 H -17.5896130842 1.5249181505 17.7700859126 H -16.9855773829 0.4495129583 18.8579511691 23 # ORCA AIMD Position Step 1515, t=1515.00 fs, E_Pot=-756.29854889 Hartree Al 2.7632717884 0.8038659086 -2.7390469312 O 2.8099455373 2.7666791420 -2.3571367615 H 3.5242823068 3.3984850236 -2.1268379620 H 1.9989104219 3.0691704614 -1.8967996969 O 4.6552659296 1.0021128012 -3.3463681443 H 4.8628626391 1.1440804071 -4.3066868741 H 5.4812207883 1.1075923786 -2.8257956853 O 1.1882930861 0.5278468813 -2.0808820677 H 0.2777368792 0.7307957872 -2.3272823758 H -18.1812490260 -0.1526251103 17.8459693552 O 2.8822765159 -1.1100494885 -3.3643426001 H 3.6114200303 -1.6890120810 -3.6912986151 H 2.0974336280 -1.6604732298 -3.1539188492 O 2.4832497210 1.2811529784 -4.6639606888 H 2.0431573347 0.5964441953 -5.2177098537 H 2.1331399183 2.1560476345 -4.9337463035 O 3.5083598123 0.3802843172 -0.9578090877 H 4.1715125887 -0.3078407978 -0.7262961233 H 2.7264510278 0.2797399704 -0.3692685401 N -17.3647479883 0.5018848471 17.9044389555 H -16.6354964256 0.1598866582 17.2217403724 H -17.5868462346 1.5281767110 17.7911601716 H -16.9718018563 0.4516727456 18.8922101006 23 # ORCA AIMD Position Step 1516, t=1516.00 fs, E_Pot=-756.29817718 Hartree Al 2.7652860728 0.8022336039 -2.7412516883 O 2.8158712782 2.7660466112 -2.3592114703 H 3.5345944196 3.3994824256 -2.1275400598 H 2.0104938292 3.0551718314 -1.8945847848 O 4.6596652586 1.0020833381 -3.3491103847 H 4.8743062154 1.1463820090 -4.3069693358 H 5.4801179984 1.1059306800 -2.8243966531 O 1.1927872410 0.5279836674 -2.0832139813 H 0.2828150396 0.7333239610 -2.3256388967 H -18.1734853253 -0.1642208696 17.8625416602 O 2.8858357136 -1.1073023275 -3.3668989725 H 3.6117368484 -1.6864359021 -3.7021977856 H 2.0983409913 -1.6577489930 -3.1561303827 O 2.4904516116 1.2800409013 -4.6647719596 H 2.0522229855 0.5964960224 -5.2183240643 H 2.1446049435 2.1559301250 -4.9356426589 O 3.5149302450 0.3830232809 -0.9625067339 H 4.1797904797 -0.2959360050 -0.7345987812 H 2.7383298200 0.2765286196 -0.3673909836 N -17.3465102172 0.5021297853 17.9207717059 H -16.6142914039 0.1673759621 17.2512572051 H -17.5861416720 1.5244060786 17.8077010349 H -16.9597305796 0.4510073194 18.9190924450 23 # ORCA AIMD Position Step 1517, t=1517.00 fs, E_Pot=-756.29855412 Hartree Al 2.7673828347 0.8005578057 -2.7434697017 O 2.8219579898 2.7652786798 -2.3614242715 H 3.5442827507 3.3990622237 -2.1288319739 H 2.0182523374 3.0432285042 -1.8897435422 O 4.6640594125 1.0020236339 -3.3520208486 H 4.8852293616 1.1485619603 -4.3029381382 H 5.4802300132 1.1044056875 -2.8230343165 O 1.1975690258 0.5281900520 -2.0855672397 H 0.2848784289 0.7363224571 -2.3244480729 H -18.1616048408 -0.1676199016 17.8788877447 O 2.8895331471 -1.1044608933 -3.3695357033 H 3.6098287235 -1.6827913665 -3.7120565316 H 2.0992575172 -1.6553017343 -3.1578085899 O 2.4976207597 1.2787633999 -4.6654781291 H 2.0607878617 0.5972591784 -5.2202740462 H 2.1551959734 2.1572051397 -4.9382971339 O 3.5215301355 0.3859065273 -0.9674405705 H 4.1885103649 -0.2855351795 -0.7411423494 H 2.7491789219 0.2723420561 -0.3640362110 N -17.3281939752 0.5022032464 17.9380599738 H -16.5946175394 0.1783390633 17.2820919383 H -17.5867787523 1.5136851345 17.8197822251 H -16.9501166852 0.4479987831 18.9363990517 23 # ORCA AIMD Position Step 1518, t=1518.00 fs, E_Pot=-756.29957000 Hartree Al 2.7695894071 0.7988546329 -2.7457146203 O 2.8282869449 2.7643941312 -2.3637850121 H 3.5521480473 3.3964665694 -2.1308976024 H 2.0218771290 3.0338070790 -1.8818953652 O 4.6684033482 1.0019115535 -3.3549879540 H 4.8958893674 1.1508698169 -4.2966138069 H 5.4820895016 1.1030722514 -2.8213259332 O 1.2025323708 0.5284771642 -2.0879444842 H 0.2850046358 0.7395374001 -2.3234263274 H -18.1433697434 -0.1621117668 17.8947961350 O 2.8932624498 -1.1015515854 -3.3722180782 H 3.6064216004 -1.6785594459 -3.7211462143 H 2.1010831680 -1.6524995799 -3.1592078234 O 2.5047470533 1.2773912971 -4.6660799218 H 2.0685813651 0.5983620005 -5.2238934624 H 2.1651549349 2.1592116023 -4.9415034729 O 3.5280227323 0.3889853937 -0.9725686805 H 4.1991741644 -0.2779408495 -0.7456133140 H 2.7597387193 0.2675239370 -0.3600219686 N -17.3101969797 0.5019784494 17.9564421726 H -16.5740421442 0.1913171103 17.3113833986 H -17.5883016421 1.4979556753 17.8276154259 H -16.9426499207 0.4432170697 18.9449706690 23 # ORCA AIMD Position Step 1519, t=1519.00 fs, E_Pot=-756.30033718 Hartree Al 2.7719298803 0.7971417535 -2.7479987093 O 2.8347327360 2.7634130223 -2.3662344933 H 3.5579520420 3.3917633399 -2.1336173391 H 2.0233745925 3.0265364469 -1.8720642721 O 4.6726802094 1.0017207723 -3.3578100942 H 4.9067710721 1.1537191350 -4.2910577170 H 5.4855251309 1.1018954786 -2.8192799724 O 1.2075066360 0.5288687005 -2.0903594553 H 0.2852379568 0.7424886227 -2.3220778970 H -18.1190413190 -0.1493028293 17.9098548862 O 2.8969003936 -1.0985686037 -3.3748987289 H 3.6028031698 -1.6746176019 -3.7300098152 H 2.1044048254 -1.6488775329 -3.1604981818 O 2.5117930650 1.2760059407 -4.6666081486 H 2.0755526143 0.5996908186 -5.2292203048 H 2.1749052127 2.1608859548 -4.9448730087 O 3.5343359132 0.3922235624 -0.9777993150 H 4.2120285382 -0.2731635222 -0.7481818566 H 2.7709457444 0.2625074822 -0.3564217336 N -17.2927747295 0.5013960196 17.9758144023 H -16.5504833005 0.2048696565 17.3365896927 H -17.5904890278 1.4804758274 17.8315715957 H -16.9360321280 0.4372796260 18.9486076321 23 # ORCA AIMD Position Step 1520, t=1520.00 fs, E_Pot=-756.30015445 Hartree Al 2.7744257253 0.7954368916 -2.7503334799 O 2.8410363236 2.7623327925 -2.3686809178 H 3.5624445477 3.3858139298 -2.1365937984 H 2.0259442825 3.0206009716 -1.8620920842 O 4.6769138016 1.0014318367 -3.3602882502 H 4.9183065001 1.1574886568 -4.2889673857 H 5.4897932467 1.1007718837 -2.8172527422 O 1.2123340239 0.5293861999 -2.0928233365 H 0.2874681766 0.7447232732 -2.3199709027 H -18.0913339011 -0.1329964861 17.9234773515 O 2.9003623464 -1.0954855606 -3.3775398514 H 3.6002555499 -1.6718075629 -3.7392162339 H 2.1092137872 -1.6443511834 -3.1616909824 O 2.5187088309 1.2746621059 -4.6671169844 H 2.0819098336 0.6014400219 -5.2359469675 H 2.1848564996 2.1612893255 -4.9479992884 O 3.5405006995 0.3955034227 -0.9830202388 H 4.2259942991 -0.2698924903 -0.7495089354 H 2.7834611392 0.2577169564 -0.3541420142 N -17.2759398831 0.5004940557 17.9958116455 H -16.5233448715 0.2180985168 17.3565742983 H -17.5931820341 1.4647963627 17.8322500539 H -16.9282679227 0.4308103490 18.9533551171 23 # ORCA AIMD Position Step 1521, t=1521.00 fs, E_Pot=-756.29935581 Hartree Al 2.7770974894 0.7937554809 -2.7527307868 O 2.8469294630 2.7611184211 -2.3710492325 H 3.5670060066 3.3799223634 -2.1392962602 H 2.0323963276 3.0152514076 -1.8537147439 O 4.6811669081 1.0010434307 -3.3623283391 H 4.9305386142 1.1622942141 -4.2912744718 H 5.4939645008 1.0995784473 -2.8157356145 O 1.2169316050 0.5300365022 -2.0953337308 H 0.2925120264 0.7460323308 -2.3169474218 H -18.0647619410 -0.1185304790 17.9349609847 O 2.9036409065 -1.0922796927 -3.3801329861 H 3.5994682292 -1.6704818944 -3.7490651966 H 2.1148979626 -1.6392481050 -3.1626356283 O 2.5254497605 1.2733685051 -4.6676690947 H 2.0880390594 0.6039822477 -5.2435224599 H 2.1952425655 2.1600407804 -4.9506002143 O 3.5466309208 0.3986759069 -0.9881348131 H 4.2393455017 -0.2661903129 -0.7505129086 H 2.7973488042 0.2534898656 -0.3536114832 N -17.2594408344 0.4994408199 18.0159110248 H -16.4939883372 0.2308201290 17.3720701182 H -17.5959558578 1.4534658917 17.8305921544 H -16.9173517754 0.4244429706 18.9655615738 23 # ORCA AIMD Position Step 1522, t=1522.00 fs, E_Pot=-756.29892332 Hartree Al 2.7799630981 0.7921100966 -2.7552016841 O 2.8522473440 2.7597200017 -2.3733107788 H 3.5729648561 3.3752319615 -2.1412932659 H 2.0440091775 3.0101493853 -1.8478435310 O 4.6855232821 1.0005761733 -3.3639897932 H 4.9429519012 1.1678744102 -4.2966329914 H 5.4973600024 1.0982247250 -2.8150829542 O 1.2213172903 0.5308066004 -2.0978714351 H 0.2997385036 0.7465413013 -2.3131866925 H -18.0438754010 -0.1112065955 17.9436679454 O 2.9068087582 -1.0889551878 -3.3827054371 H 3.6002472457 -1.6702801282 -3.7594083008 H 2.1204741264 -1.6341674268 -3.1630811023 O 2.5319888078 1.2720908831 -4.6683183709 H 2.0943464564 0.6076341740 -5.2513515462 H 2.2060485197 2.1575077572 -4.9525896688 O 3.5528672264 0.4016191759 -0.9930882602 H 4.2506406004 -0.2604068639 -0.7520456056 H 2.8119918360 0.2500430323 -0.3546769526 N -17.2428818479 0.4985012068 18.0356629167 H -16.4650964094 0.2432822521 17.3851663828 H -17.5978592983 1.4471276981 17.8279741456 H -16.9023315486 0.4189044100 18.9888303769 23 # ORCA AIMD Position Step 1523, t=1523.00 fs, E_Pot=-756.29906432 Hartree Al 2.7830357821 0.7905108772 -2.7577553091 O 2.8569950635 2.7581034506 -2.3754889771 H 3.5809081775 3.3721477083 -2.1424747376 H 2.0600942991 3.0054853452 -1.8442291374 O 4.6900564748 1.0000643741 -3.3654457668 H 4.9546385738 1.1736947919 -4.3022288977 H 5.4998352752 1.0966830369 -2.8153154960 O 1.2255908222 0.5316662593 -2.1004034319 H 0.3073196806 0.7466584224 -2.3091224386 H -18.0305723315 -0.1140229403 17.9493739193 O 2.9099791693 -1.0855534326 -3.3853069997 H 3.6016781233 -1.6702722749 -3.7697048551 H 2.1250183859 -1.6296954496 -3.1627924907 O 2.5383189648 1.2707737932 -4.6690972725 H 2.1011023010 0.6124438339 -5.2589967704 H 2.2170506617 2.1546833895 -4.9540555655 O 3.5593178064 0.4042770072 -0.9978740595 H 4.2594052611 -0.2518306586 -0.7546369237 H 2.8262633805 0.2474799110 -0.3567165422 N -17.2259596530 0.4978977562 18.0548856611 H -16.4394581333 0.2557462558 17.3982996094 H -17.5974791481 1.4445427364 17.8261416824 H -16.8840494687 0.4150764170 19.0218339060 23 # ORCA AIMD Position Step 1524, t=1524.00 fs, E_Pot=-756.29896479 Hartree Al 2.7863232055 0.7889660426 -2.7603977016 O 2.8613521396 2.7562694283 -2.3776498656 H 3.5903882421 3.3701205021 -2.1431339468 H 2.0782115714 3.0019064327 -1.8415293989 O 4.6948041650 0.9995411726 -3.3668901407 H 4.9646775078 1.1791839877 -4.3052671159 H 5.5017794514 1.0949881809 -2.8161111136 O 1.2298772558 0.5325797954 -2.1028942944 H 0.3131127614 0.7468760483 -2.3052421024 H -18.0224361217 -0.1262268900 17.9526074211 O 2.9132441287 -1.0821442317 -3.3879849004 H 3.6026745763 -1.6694123311 -3.7792890553 H 2.1281045382 -1.6260988335 -3.1616798388 O 2.5444508118 1.2693728164 -4.6700150655 H 2.1083412525 0.6180748215 -5.2663121724 H 2.2279455709 2.1527894933 -4.9551546677 O 3.5660163520 0.4066702661 -1.0025217842 H 4.2663927181 -0.2409365625 -0.7583682775 H 2.8389162451 0.2458471481 -0.3589629480 N -17.2086642525 0.4976744317 18.0736609043 H -16.4188734668 0.2681887383 17.4133376683 H -17.5933321172 1.4434656886 17.8269524479 H -16.8647612326 0.4138645241 19.0591650074 23 # ORCA AIMD Position Step 1525, t=1525.00 fs, E_Pot=-756.29827101 Hartree Al 2.7898296851 0.7874822736 -2.7631338022 O 2.8655998138 2.7542495957 -2.3798800793 H 3.6002192137 3.3679365777 -2.1438507122 H 2.0950888560 3.0002497174 -1.8378029445 O 4.6997603739 0.9990247209 -3.3684541143 H 4.9725051863 1.1839810060 -4.3042161437 H 5.5039349805 1.0932103196 -2.8169085754 O 1.2342559200 0.5335217115 -2.1053209861 H 0.3157742942 0.7475153747 -2.3018370709 H -18.0140034193 -0.1441566082 17.9545909215 O 2.9166306585 -1.0788051009 -3.3907622960 H 3.6024984420 -1.6669822757 -3.7876833161 H 2.1300095195 -1.6231750904 -3.1598544475 O 2.5504043158 1.2678811683 -4.6710659698 H 2.1158834532 0.6238940058 -5.2734473474 H 2.2385365759 2.1527492363 -4.9559725714 O 3.5729098182 0.4088804420 -1.0070751272 H 4.2733529819 -0.2291523575 -0.7629021468 H 2.8490761588 0.2451902450 -0.3608855864 N -17.1912620716 0.4977011492 18.0921974867 H -16.4036109215 0.2802516238 17.4311268331 H -17.5843466462 1.4417218741 17.8320159628 H -16.8470019874 0.4159467859 19.0942745249 23 # ORCA AIMD Position Step 1526, t=1526.00 fs, E_Pot=-756.29768262 Hartree Al 2.7935594764 0.7860657950 -2.7659686516 O 2.8699871677 2.7520939061 -2.3822423637 H 3.6091527746 3.3643276267 -2.1452466114 H 2.1080983436 3.0011091979 -1.8314789116 O 4.7048879875 0.9985122131 -3.3701533602 H 4.9781066070 1.1880696584 -4.2993959097 H 5.5070193444 1.0914142944 -2.8171667647 O 1.2387091859 0.5344871894 -2.1076796622 H 0.3155293013 0.7485487946 -2.2988719336 H -17.9995879824 -0.1633353871 17.9568497175 O 2.9200886586 -1.0755966405 -3.3936281310 H 3.6011049428 -1.6628826340 -3.7948034662 H 2.1315757927 -1.6203413706 -3.1576006220 O 2.5561968925 1.2663427894 -4.6722444352 H 2.1234330510 0.6291704288 -5.2807189671 H 2.2488522149 2.1547715583 -4.9564162109 O 3.5798814648 0.4110096447 -1.0115635791 H 4.2823520708 -0.2182563518 -0.7676671729 H 2.8565883032 0.2455964174 -0.3624736617 N -17.1741374846 0.4977752956 18.1107057265 H -16.3923532115 0.2912899610 17.4513866892 H -17.5701833035 1.4380251561 17.8424176519 H -16.8326279534 0.4215904841 19.1220674809 23 # ORCA AIMD Position Step 1527, t=1527.00 fs, E_Pot=-756.29789006 Hartree Al 2.7975118433 0.7847234183 -2.7689042434 O 2.8746029892 2.7498627428 -2.3847271307 H 3.6165112856 3.3585291705 -2.1477530154 H 2.1166168008 3.0044069328 -1.8223515682 O 4.7101380233 0.9979811039 -3.3718781891 H 4.9820147675 1.1917952232 -4.2928784911 H 5.5113845569 1.0896272723 -2.8166115130 O 1.2431287828 0.5354915526 -2.1099836913 H 0.3140930840 0.7496140362 -2.2960305993 H -17.9754292591 -0.1801691518 17.9607824263 O 2.9235145172 -1.0725445804 -3.3965412237 H 3.5991687556 -1.6576626290 -3.8009938580 H 2.1337848463 -1.6169270319 -3.1552567987 O 2.5618315566 1.2648404143 -4.6735579434 H 2.1307249333 0.6333393946 -5.2883994675 H 2.2591343686 2.1582858540 -4.9562188992 O 3.5868084206 0.4131272677 -1.0159806229 H 4.2947888991 -0.2095314894 -0.7721546212 H 2.8620377070 0.2471712353 -0.3642366347 N -17.1576415113 0.4977071694 18.1293225641 H -16.3825701508 0.3005216243 17.4729345649 H -17.5513743232 1.4323942238 17.8585410049 H -16.8224004756 0.4305988883 19.1401715705 23 # ORCA AIMD Position Step 1528, t=1528.00 fs, E_Pot=-756.29873831 Hartree Al 2.8016841074 0.7834636439 -2.7719392514 O 2.8793373038 2.7476163174 -2.3872424485 H 3.6225058756 3.3505536044 -2.1514876611 H 2.1222564235 3.0093069576 -1.8118403088 O 4.7154693532 0.9973977016 -3.3734335548 H 4.9851048432 1.1957410006 -4.2876983680 H 5.5168510686 1.0878283047 -2.8153773221 O 1.2473727453 0.5365550319 -2.1122478776 H 0.3136639568 0.7502431469 -2.2929357273 H -17.9404983454 -0.1927212080 17.9673886612 O 2.9267938491 -1.0696365520 -3.3994459021 H 3.5977990942 -1.6522844907 -3.8068795065 H 2.1373201446 -1.6124915498 -3.1530864894 O 2.5672917161 1.2634642042 -4.6750310247 H 2.1376614893 0.6362242961 -5.2965148387 H 2.2697178623 2.1622196224 -4.9550464881 O 3.5936236008 0.4152307765 -1.0202815267 H 4.3105904968 -0.2030922629 -0.7761815009 H 2.8664864417 0.2499681752 -0.3669434351 N -17.1419989104 0.4973557073 18.1480599380 H -16.3712441088 0.3072612474 17.4942156957 H -17.5292903817 1.4261690064 17.8800004855 H -16.8159314519 0.4423419439 19.1492973180 23 # ORCA AIMD Position Step 1529, t=1529.00 fs, E_Pot=-756.29946566 Hartree Al 2.8060666946 0.7822942797 -2.7750675274 O 2.8839523579 2.7453964412 -2.3896580908 H 3.6281939302 3.3411481930 -2.1562619273 H 2.1277982468 3.0145499736 -1.8022809528 O 4.7208660235 0.9967335172 -3.3746315028 H 4.9882014244 1.2004506021 -4.2864450317 H 5.5228370035 1.0859679834 -2.8139479241 O 1.2513428021 0.5376899705 -2.1144809081 H 0.3158468134 0.7501019322 -2.2893462068 H -17.8966285359 -0.2010482683 17.9770965955 O 2.9298538300 -1.0668347772 -3.4022977581 H 3.5980293108 -1.6476894791 -3.8130691283 H 2.1422543813 -1.6070450691 -3.1511744863 O 2.5725512239 1.2622760058 -4.6766996537 H 2.1443494438 0.6380832832 -5.3047816613 H 2.2808494118 2.1655232276 -4.9526676276 O 3.6003508988 0.4172507582 -1.0244056513 H 4.3281643767 -0.1978742765 -0.7799328905 H 2.8709932530 0.2539078101 -0.3712143376 N -17.1272313819 0.4966551811 18.1667582916 H -16.3559351372 0.3112257028 17.5141486501 H -17.5058866094 1.4215829219 17.9057222770 H -16.8117622048 0.4558427754 19.1531803661 23 # ORCA AIMD Position Step 1530, t=1530.00 fs, E_Pot=-756.29944547 Hartree Al 2.8106471658 0.7812221575 -2.7782804491 O 2.8882064376 2.7432155349 -2.3918663316 H 3.6350325430 3.3314195248 -2.1617251385 H 2.1357103266 3.0189761110 -1.7958230511 O 4.7263452414 0.9959823163 -3.3753933882 H 4.9916728559 1.2061092313 -4.2898711108 H 5.5286973791 1.0840079883 -2.8129340641 O 1.2550352288 0.5388909255 -2.1166793922 H 0.3208808779 0.7491608608 -2.2852801338 H -17.8482316072 -0.2072725125 17.9896659127 O 2.9326989843 -1.0640997720 -3.4050864569 H 3.6003102085 -1.6443573190 -3.8198377595 H 2.1480142023 -1.6010824185 -3.1494098175 O 2.5775904300 1.2612893156 -4.6785977839 H 2.1510288085 0.6394720407 -5.3127066969 H 2.2925584458 2.1676127578 -4.9490794130 O 3.6070857161 0.4190948787 -1.0283113607 H 4.3451530252 -0.1922777733 -0.7837615996 H 2.8762335937 0.2587481031 -0.3772137745 N -17.1131154563 0.4956560628 18.1850941053 H -16.3356343753 0.3127348196 17.5327979479 H -17.4832513754 1.4209081088 17.9341976636 H -16.8076551854 0.4699328656 19.1578385442 23 # ORCA AIMD Position Step 1531, t=1531.00 fs, E_Pot=-756.29887616 Hartree Al 2.8154130965 0.7802519441 -2.7815686950 O 2.8919634726 2.7410644301 -2.3938231738 H 3.6442110532 3.3222899402 -2.1675783914 H 2.1470957600 3.0219387928 -1.7935628244 O 4.7319475031 0.9951670783 -3.3757949090 H 4.9952864510 1.2123974241 -4.2964233794 H 5.5340540438 1.0819497639 -2.8128241673 O 1.2585492263 0.5401343379 -2.1188296024 H 0.3275351602 0.7477144268 -2.2810023780 H -17.8014067202 -0.2151701460 18.0042351476 O 2.9354117696 -1.0614126245 -3.4078427139 H 3.6042750374 -1.6420994146 -3.8269680954 H 2.1536279196 -1.5954099274 -3.1475512509 O 2.5824100996 1.2604710881 -4.6807415768 H 2.1579237274 0.6409897317 -5.3198134393 H 2.3046176796 2.1685917091 -4.9445477748 O 3.6139433283 0.4206998949 -1.0320029506 H 4.3594871252 -0.1850006643 -0.7879015473 H 2.8823141750 0.2641084753 -0.3845427143 N -17.0992132548 0.4945625056 18.2027004574 H -16.3109442685 0.3126849309 17.5514417119 H -17.4630694500 1.4253356280 17.9638636096 H -16.8012984004 0.4834639726 19.1695279944 23 # ORCA AIMD Position Step 1532, t=1532.00 fs, E_Pot=-756.29858973 Hartree Al 2.8203500978 0.7793852428 -2.7849233726 O 2.8952538388 2.7389296440 -2.3955597785 H 3.6560446444 3.3140431559 -2.1737523231 H 2.1613225215 3.0234927920 -1.7951732344 O 4.7377092475 0.9943299221 -3.3760214367 H 4.9984444845 1.2186445168 -4.3031232648 H 5.5389887687 1.0798435011 -2.8138072085 O 1.2620489685 0.5413867068 -2.1209138834 H 0.3336902695 0.7462481834 -2.2769030091 H -17.7620377444 -0.2287030898 18.0197065853 O 2.9381124677 -1.0587859092 -3.4106225296 H 3.6089105756 -1.6402039291 -3.8338413900 H 2.1581910752 -1.5908121214 -3.1453706046 O 2.5870360528 1.2597623442 -4.6831188481 H 2.1650992677 0.6430390434 -5.3258632285 H 2.3165981214 2.1691696966 -4.9395519330 O 3.6210056459 0.4220647345 -1.0355356584 H 4.3701916264 -0.1756335116 -0.7922603536 H 2.8888061005 0.2695320508 -0.3923358362 N -17.0850052741 0.4936920584 18.2193763581 H -16.2835489301 0.3122943450 17.5719865323 H -17.4462404011 1.4341650834 17.9934343758 H -16.7913243929 0.4954654049 19.1916485002 23 # ORCA AIMD Position Step 1533, t=1533.00 fs, E_Pot=-756.29878545 Hartree Al 2.8254374080 0.7786219488 -2.7883331103 O 2.8982746981 2.7368027912 -2.3971750138 H 3.6697544360 3.3062174052 -2.1804345917 H 2.1761994236 3.0243730205 -1.7989799087 O 4.7436359902 0.9935130628 -3.3762759884 H 5.0005841972 1.2241470225 -4.3070548080 H 5.5440170514 1.0777745413 -2.8157402635 O 1.2656923034 0.5426185328 -2.1229204923 H 0.3374327455 0.7452001742 -2.2733154163 H -17.7332473199 -0.2495407800 18.0354598726 O 2.9408992733 -1.0562602237 -3.4134778346 H 3.6130559710 -1.6378556963 -3.8397373555 H 2.1613031337 -1.5877246177 -3.1427992804 O 2.5915137947 1.2591087851 -4.6856878482 H 2.1723807756 0.6456890026 -5.3309824299 H 2.3279911100 2.1703165530 -4.9346613180 O 3.6282799952 0.4232555316 -1.0389991920 H 4.3777021858 -0.1648526872 -0.7963547430 H 2.8950227590 0.2745789140 -0.3995640243 N -17.0700998232 0.4933157194 18.2352234263 H -16.2553910969 0.3127622355 17.5961340296 H -17.4328416840 1.4448868978 18.0220121700 H -16.7779708618 0.5051501567 19.2226726193 23 # ORCA AIMD Position Step 1534, t=1534.00 fs, E_Pot=-756.29873472 Hartree Al 2.8306541014 0.7779618295 -2.7917866721 O 2.9013142499 2.7346773092 -2.3988050484 H 3.6838216690 3.2979123465 -2.1879352495 H 2.1888137113 3.0257266918 -1.8025786415 O 4.7496967679 0.9927409935 -3.3766905663 H 5.0014915139 1.2284880847 -4.3066357368 H 5.5498413610 1.0758276363 -2.8182849769 O 1.2695542811 0.5438159865 -2.1248481374 H 0.3380842313 0.7447398159 -2.2703595481 H -17.7139425088 -0.2753198904 18.0518389758 O 2.9437987063 -1.0538888168 -3.4164291625 H 3.6159257147 -1.6345623879 -3.8441685942 H 2.1633224800 -1.5860400685 -3.1400160603 O 2.5958945936 1.2584908641 -4.6883883467 H 2.1793912464 0.6487045817 -5.3356336638 H 2.3383847080 2.1727444162 -4.9303616909 O 3.6356832270 0.4243846114 -1.0424874622 H 4.3836691685 -0.1541895644 -0.7993970917 H 2.9004453613 0.2789306434 -0.4054361622 N -17.0543968896 0.4934846757 18.2505868771 H -16.2279420664 0.3149937514 17.6247444352 H -17.4223925719 1.4541524604 18.0490054287 H -16.7627640466 0.5118876795 19.2571527201 23 # ORCA AIMD Position Step 1535, t=1535.00 fs, E_Pot=-756.29811621 Hartree Al 2.8359761451 0.7774038016 -2.7952719424 O 2.9046273532 2.7325470323 -2.4005700622 H 3.6966899491 3.2883397673 -2.1964632154 H 2.1968616250 3.0285714481 -1.8039338856 O 4.7558393562 0.9920125750 -3.3772776466 H 5.0014330820 1.2316949818 -4.3021953046 H 5.5570297363 1.0740532850 -2.8211118129 O 1.2736018098 0.5449880590 -2.1267114244 H 0.3367049151 0.7446712064 -2.2679017725 H -17.7000223477 -0.3006348425 18.0698356208 O 2.9467593460 -1.0517152468 -3.4194581079 H 3.6174295272 -1.6304044446 -3.8470825467 H 2.1651856358 -1.5852007929 -3.1373995497 O 2.6002253272 1.2579385155 -4.6911615700 H 2.1856626406 0.6516962237 -5.3404458394 H 2.3475693504 2.1765216162 -4.9269508236 O 3.6430746028 0.4255719457 -1.0460673375 H 4.3902273286 -0.1454498673 -0.8005325972 H 2.9050234079 0.2824409646 -0.4096803208 N -17.0380596483 0.4940240911 18.2658979840 H -16.2018535150 0.3194673110 17.6576255378 H -17.4141904393 1.4589386771 18.0739855468 H -16.7475745129 0.5152462831 19.2887397356 23 # ORCA AIMD Position Step 1536, t=1536.00 fs, E_Pot=-756.29752775 Hartree Al 2.8413851375 0.7769482059 -2.7987789812 O 2.9083151335 2.7304137954 -2.4025140570 H 3.7073846862 3.2772283041 -2.2059784423 H 2.1999381914 3.0332394050 -1.8024940392 O 4.7620127917 0.9913015267 -3.3779261498 H 5.0010887254 1.2342495573 -4.2958491273 H 5.5657468322 1.0724431816 -2.8240887095 O 1.2777288558 0.5461562143 -2.1285305426 H 0.3354085747 0.7445823057 -2.2656772019 H -17.6867927994 -0.3197065071 18.0903541182 O 2.9496780081 -1.0497559792 -3.4225164020 H 3.6181783095 -1.6260165571 -3.8488709700 H 2.1679798876 -1.5844925484 -3.1353823426 O 2.6045356903 1.2575204689 -4.6939691191 H 2.1908194768 0.6543695360 -5.3459373884 H 2.3555673584 2.1809799616 -4.9245039543 O 3.6503194932 0.4268928916 -1.0497546759 H 4.3989027601 -0.1398760732 -0.7991808741 H 2.9092716927 0.2851351942 -0.4126067204 N -17.0213759708 0.4946566302 18.2815557573 H -16.1768339058 0.3262256509 17.6935889818 H -17.4076181058 1.4574198441 18.0965759807 H -16.7338775598 0.5150812807 19.3126895765 23 # ORCA AIMD Position Step 1537, t=1537.00 fs, E_Pot=-756.29760327 Hartree Al 2.8468576505 0.7765948409 -2.8022948883 O 2.9122819958 2.7282903519 -2.4045880422 H 3.7158858493 3.2650334276 -2.2161348418 H 2.1998263344 3.0391587958 -1.7995011490 O 4.7681830978 0.9905687696 -3.3784506840 H 5.0013252342 1.2368946652 -4.2906599491 H 5.5756912602 1.0709343546 -2.8273304463 O 1.2818312945 0.5473426138 -2.1303266433 H 0.3363317764 0.7440606247 -2.2634452221 H -17.6707706798 -0.3285613245 18.1136857198 O 2.9524499931 -1.0479957170 -3.4255484384 H 3.6191938678 -1.6223343833 -3.8501838845 H 2.1724171287 -1.5833988463 -3.1342642287 O 2.6088334050 1.2573125376 -4.6968034959 H 2.1947179467 0.6567141317 -5.3522761345 H 2.3625333239 2.1850417200 -4.9229606848 O 3.6573611774 0.4283409563 -1.0535060455 H 4.4097095374 -0.1375087589 -0.7953362987 H 2.9140065486 0.2871473944 -0.4148832983 N -17.0046297556 0.4951198253 18.2978497289 H -16.1518937922 0.3349692067 17.7307477498 H -17.4023425943 1.4493842276 18.1163857952 H -16.7224149972 0.5115754170 19.3270966855 23 # ORCA AIMD Position Step 1538, t=1538.00 fs, E_Pot=-756.29832168 Hartree Al 2.8523712024 0.7763448697 -2.8058049112 O 2.9162955846 2.7261868747 -2.4066899819 H 3.7230624847 3.2528072717 -2.2263659112 H 2.1995538090 3.0451990923 -1.7972424573 O 4.7743432437 0.9897824385 -3.3786826893 H 5.0028404689 1.2402943128 -4.2892676661 H 5.5862382224 1.0694317380 -2.8311195749 O 1.2858676664 0.5485542322 -2.1321092942 H 0.3404912871 0.7429218007 -2.2611289659 H -17.6503088883 -0.3258861538 18.1393879984 O 2.9550141656 -1.0464000112 -3.4285157789 H 3.6214336259 -1.6201854945 -3.8516247821 H 2.1785508578 -1.5818234636 -3.1340980315 O 2.6131045194 1.2573637596 -4.6996854169 H 2.1975040437 0.6590608524 -5.3591811320 H 2.3686382778 2.1876866141 -4.9222172128 O 3.6642394081 0.4298298102 -1.0572344300 H 4.4211028396 -0.1371677036 -0.7896130084 H 2.9200083639 0.2886572599 -0.4172237430 N -16.9880237096 0.4952212470 18.3149024743 H -16.1258884954 0.3452197549 17.7670129619 H -17.3983922335 1.4361756989 18.1330246380 H -16.7131646653 0.5052243843 19.3331449867 23 # ORCA AIMD Position Step 1539, t=1539.00 fs, E_Pot=-756.29897643 Hartree Al 2.8578984011 0.7761975993 -2.8092912095 O 2.9201099085 2.7240975060 -2.4087320465 H 3.7302279337 3.2418410506 -2.2360437116 H 2.2018883216 3.0502710888 -1.7978111459 O 4.7805153339 0.9889417703 -3.3785733323 H 5.0058243598 1.2446213505 -4.2924204049 H 5.5967312064 1.0678396033 -2.8357228442 O 1.2898927945 0.5497809247 -2.1338795254 H 0.3474169822 0.7412765948 -2.2588416905 H -17.6258468930 -0.3133830269 18.1662960459 O 2.9573882209 -1.0449374251 -3.4314189354 H 3.6252995603 -1.6198770693 -3.8534371959 H 2.1857141698 -1.5801393497 -3.1346575195 O 2.6173264003 1.2576771338 -4.7026509750 H 2.1995249607 0.6619229485 -5.3660545123 H 2.3739535747 2.1884270852 -4.9222291289 O 3.6710604937 0.4312390319 -1.0608429877 H 4.4308615774 -0.1371170045 -0.7829972151 H 2.9276379176 0.2898305695 -0.4200755677 N -16.9716137902 0.4948818260 18.3326331292 H -16.0982092787 0.3564868992 17.8006353422 H -17.3960792113 1.4203182523 18.1461748723 H -16.7053714619 0.4967983077 19.3350067362 23 # ORCA AIMD Position Step 1540, t=1540.00 fs, E_Pot=-756.29879664 Hartree Al 2.8634134828 0.7761511641 -2.8127356380 O 2.9235819043 2.7220012973 -2.4106853423 H 3.7384040851 3.2331431077 -2.2446851374 H 2.2082504876 3.0538130429 -1.8022046905 O 4.7867415007 0.9880837339 -3.3782304875 H 5.0098865502 1.2494158927 -4.2985653181 H 5.6067649704 1.0660865352 -2.8412147601 O 1.2940447221 0.5509980493 -2.1356317745 H 0.3553374807 0.7394886589 -2.2568438251 H -17.5998419601 -0.2956681281 18.1926450586 O 2.9596657428 -1.0435978694 -3.4343006831 H 3.6304532060 -1.6210482799 -3.8553914425 H 2.1927787558 -1.5790291994 -3.1355264208 O 2.6214825940 1.2582131452 -4.7057342030 H 2.2011702770 0.6657439796 -5.3722459494 H 2.3784153386 2.1875019067 -4.9230414083 O 3.6779386854 0.4324669146 -1.0642602930 H 4.4372081773 -0.1358762683 -0.7764736081 H 2.9367007896 0.2908056220 -0.4234941687 N -16.9552690571 0.4941857191 18.3507843427 H -16.0693038724 0.3683747517 17.8306260912 H -17.3957239357 1.4046912323 18.1557435318 H -16.6977635184 0.4872629213 19.3389556953 23 # ORCA AIMD Position Step 1541, t=1541.00 fs, E_Pot=-756.29796738 Hartree Al 2.8688954218 0.7762014505 -2.8161237905 O 2.9267402444 2.7198723275 -2.4125949478 H 3.7477069122 3.2270432700 -2.2520919025 H 2.2182720788 3.0560154426 -1.8099634641 O 4.7930643009 0.9872682942 -3.3778652924 H 5.0143019311 1.2538108530 -4.3047636403 H 5.6163088045 1.0641297533 -2.8474072216 O 1.2984919437 0.5521772698 -2.1373600313 H 0.3620311811 0.7380035486 -2.2554293188 H -17.5762133663 -0.2794751393 18.2163310993 O 2.9619746443 -1.0424005996 -3.4372269091 H 3.6360060284 -1.6228481498 -3.8569148915 H 2.1986559398 -1.5791438039 -3.1362873356 O 2.6255737246 1.2589116455 -4.7089532669 H 2.2027056346 0.6706574303 -5.3773286902 H 2.3818550436 2.1857795346 -4.9247628233 O 3.6849478866 0.4334681649 -1.0674601292 H 4.4396215397 -0.1328162758 -0.7707047632 H 2.9464686974 0.2916969455 -0.4271602759 N -16.9386947763 0.4934028437 18.3690470792 H -16.0406528501 0.3805742427 17.8568265942 H -17.3972598713 1.3915310515 18.1620375660 H -16.6890596931 0.4776731072 19.3512895982 23 # ORCA AIMD Position Step 1542, t=1542.00 fs, E_Pot=-756.29756330 Hartree Al 2.8743265869 0.7763431307 -2.8194444291 O 2.9297850844 2.7176856839 -2.4145712725 H 3.7572027025 3.2231282054 -2.2583581873 H 2.2299343179 3.0577936010 -1.8193006555 O 4.7995063538 0.9865524873 -3.3776941217 H 5.0183766397 1.2569553199 -4.3082180697 H 5.6256614223 1.0619444822 -2.8538812623 O 1.3033560461 0.5533002379 -2.1390648276 H 0.3660205560 0.7371162570 -2.2547841042 H -17.5587050809 -0.2714478112 18.2354450923 O 2.9644163465 -1.0413909896 -3.4402549738 H 3.6409899826 -1.6243501364 -3.8573949659 H 2.2027936545 -1.5807466330 -3.1367161638 O 2.6296174996 1.2597221309 -4.7123044794 H 2.2041771909 0.6763758615 -5.3812561266 H 2.3840908269 2.1843854304 -4.9274885310 O 3.6920897548 0.4342638186 -1.0704603416 H 4.4390811103 -0.1283569336 -0.7658639644 H 2.9559203028 0.2926268083 -0.4305760735 N -16.9215622341 0.4928964304 18.3872473075 H -16.0142276954 0.3927953855 17.8796624522 H -17.3999116099 1.3816770172 18.1658727607 H -16.6787141341 0.4690728181 19.3752872425 23 # ORCA AIMD Position Step 1543, t=1543.00 fs, E_Pot=-756.29792593 Hartree Al 2.8796927428 0.7765700284 -2.8226880074 O 2.9330052235 2.7154198423 -2.4167553537 H 3.7654016230 3.2205766423 -2.2637412927 H 2.2403388439 3.0604502335 -1.8277532599 O 4.8060616671 0.9859700767 -3.3778521462 H 5.0217286624 1.2583675533 -4.3074960356 H 5.6352060030 1.0595051622 -2.8601358399 O 1.3086480764 0.5543662439 -2.1407540923 H 0.3674264038 0.7368166734 -2.2549036361 H -17.5483261643 -0.2748026833 18.2490194273 O 2.9670169864 -1.0406275822 -3.4434050877 H 3.6448333162 -1.6249661500 -3.8564810209 H 2.2054405647 -1.5835141537 -3.1368981717 O 2.6336378011 1.2606317974 -4.7157662272 H 2.2054166054 0.6822358547 -5.3843464089 H 2.3850445947 2.1841956841 -4.9312021330 O 3.6992837497 0.4349262918 -1.0733017852 H 4.4377593119 -0.1237823202 -0.7616652653 H 2.9641039364 0.2937623902 -0.4333464173 N -16.9037357513 0.4928969750 18.4054500903 H -15.9916817722 0.4046972832 17.8997245281 H -17.4022031660 1.3745233481 18.1685163611 H -16.6673436729 0.4624208880 19.4092454123 23 # ORCA AIMD Position Step 1544, t=1544.00 fs, E_Pot=-756.29816156 Hartree Al 2.8849778215 0.7768749124 -2.8258441999 O 2.9366450779 2.7130682676 -2.4192571455 H 3.7710222219 3.2186237580 -2.2685051460 H 2.2470456315 3.0650360850 -1.8333145415 O 4.8127022537 0.9855217261 -3.3783498597 H 5.0244013038 1.2581119525 -4.3030637445 H 5.6451712171 1.0567694638 -2.8657444967 O 1.3142715796 0.5553921489 -2.1424437243 H 0.3679585886 0.7367957419 -2.2556028120 H -17.5420690721 -0.2876111837 18.2574389376 O 2.9697215378 -1.0401619857 -3.4466540127 H 3.6476113635 -1.6246659223 -3.8542348369 H 2.2074797732 -1.5866412493 -3.1371689810 O 2.6376516271 1.2616757808 -4.7193136603 H 2.2061525084 0.6874069876 -5.3870994094 H 2.3848300161 2.1854567459 -4.9357131255 O 3.7063977736 0.4355434118 -1.0760184191 H 4.4381966159 -0.1206846757 -0.7575926641 H 2.9704596796 0.2953260612 -0.4354132778 N -16.8854132819 0.4933442681 18.4238846041 H -15.9737804540 0.4159050695 17.9174971050 H -17.4023071354 1.3685656398 18.1714598910 H -16.6563490386 0.4585061526 19.4475274107 23 # ORCA AIMD Position Step 1545, t=1545.00 fs, E_Pot=-756.29770344 Hartree Al 2.8901773263 0.7772524092 -2.8289072951 O 2.9407839469 2.7106568488 -2.4220926484 H 3.7735804052 3.2169043300 -2.2728143610 H 2.2494216509 3.0716766727 -1.8355719241 O 4.8193954150 0.9851757138 -3.3790740789 H 5.0268267465 1.2567832018 -4.2971460475 H 5.6554680356 1.0536727461 -2.8704864730 O 1.3200839166 0.5563984557 -2.1441462935 H 0.3698217815 0.7366546200 -2.2566467430 H -17.5343826180 -0.3044275425 18.2621536550 O 2.9724232986 -1.0400181158 -3.4499492429 H 3.6500268362 -1.6239600266 -3.8510990954 H 2.2099881088 -1.5891833771 -3.1379471078 O 2.6416590882 1.2629243445 -4.7229372608 H 2.2061903819 0.6911929675 -5.3899070772 H 2.3837654492 2.1876843546 -4.9406603440 O 3.7133107594 0.4361693732 -1.0786095806 H 4.4421507058 -0.1201531825 -0.7532972009 H 2.9750306430 0.2975732191 -0.4371417796 N -16.8670415806 0.4939522586 18.4428007298 H -15.9601914646 0.4260652102 17.9332543891 H -17.3985532060 1.3621664593 18.1761279649 H -16.6471305295 0.4578496775 19.4834509896 23 # ORCA AIMD Position Step 1546, t=1546.00 fs, E_Pot=-756.29710713 Hartree Al 2.8952893085 0.7776968232 -2.8318724582 O 2.9453022991 2.7082487163 -2.4251728456 H 3.7736529953 3.2156155730 -2.2766874207 H 2.2489573958 3.0793452985 -1.8359547828 O 4.8261169303 0.9848822561 -3.3798423724 H 5.0296500362 1.2552603218 -4.2928532142 H 5.6657147810 1.0501456047 -2.8743573253 O 1.3259776812 0.5574006839 -2.1458724151 H 0.3747028824 0.7360897400 -2.2578563435 H -17.5199886847 -0.3195378412 18.2649827655 O 2.9750195572 -1.0401843458 -3.4532372323 H 3.6530979973 -1.6236412992 -3.8476994308 H 2.2136881272 -1.5904586426 -3.1395112106 O 2.6456412545 1.2644497832 -4.7266553052 H 2.2055667306 0.6932721990 -5.3928116593 H 2.3822793007 2.1899740414 -4.9456140147 O 3.7199795277 0.4367894754 -1.0810257134 H 4.4497254107 -0.1221476363 -0.7489601542 H 2.9783447646 0.3007264756 -0.4391753867 N -16.8491038262 0.4943907974 18.4623540141 H -15.9496529015 0.4348933501 17.9470972532 H -17.3898996477 1.3542917199 18.1836105010 H -16.6404664286 0.4606419882 19.5119445460 23 # ORCA AIMD Position Step 1547, t=1547.00 fs, E_Pot=-756.29723553 Hartree Al 2.9003187664 0.7782028075 -2.8347366259 O 2.9499548642 2.7059234650 -2.4283524841 H 3.7726314920 3.2153837274 -2.2800340649 H 2.2483031026 3.0863312377 -1.8368942134 O 4.8328563209 0.9845976263 -3.3804945180 H 5.0334362540 1.2542963871 -4.2927754787 H 5.6753814231 1.0461411782 -2.8775115021 O 1.3319272999 0.5583990248 -2.1476230168 H 0.3829166735 0.7350465202 -2.2591955356 H -17.4955907052 -0.3289702719 18.2675981112 O 2.9774574594 -1.0406219727 -3.4564868004 H 3.6577010809 -1.6244003830 -3.8445701947 H 2.2186414251 -1.5903024419 -3.1418769193 O 2.6495630081 1.2662935389 -4.7305082124 H 2.2045935099 0.6937636569 -5.3954437254 H 2.3807768452 2.1914475437 -4.9501935447 O 3.7264489535 0.4373247138 -1.0831825238 H 4.4593975755 -0.1255113229 -0.7453159980 H 2.9811563193 0.3049087603 -0.4421687032 N -16.8319646468 0.4943985723 18.4825514864 H -15.9404107556 0.4422189376 17.9591100442 H -17.3762177594 1.3449140331 18.1944893671 H -16.6363527555 0.4667381776 19.5307030330 23 # ORCA AIMD Position Step 1548, t=1548.00 fs, E_Pot=-756.29821677 Hartree Al 2.9052742052 0.7787645560 -2.8374974767 O 2.9544951447 2.7037507200 -2.4314982707 H 3.7721216894 3.2169258029 -2.2827556538 H 2.2498403387 3.0910098058 -1.8405960529 O 4.8396148265 0.9843092991 -3.3809876609 H 5.0383830982 1.2541028008 -4.2975808033 H 5.6840343763 1.0416573855 -2.8801373857 O 1.3379970387 0.5593767424 -2.1493878396 H 0.3932330551 0.7337422275 -2.2607816070 H -17.4604544633 -0.3312652038 18.2712268390 O 2.9797630476 -1.0412841770 -3.4597045930 H 3.6641206948 -1.6264562233 -3.8418963667 H 2.2242007095 -1.5891240801 -3.1447706539 O 2.6533844306 1.2684467065 -4.7345399995 H 2.2037622744 0.6931054468 -5.3971704236 H 2.3795077117 2.1916708131 -4.9541726194 O 3.7328145635 0.4376733956 -1.0849985332 H 4.4688717181 -0.1285944404 -0.7433108852 H 2.9841043005 0.3100991522 -0.4464997954 N -16.8157868259 0.4938287226 18.5032143686 H -15.9308798963 0.4480450838 17.9696614427 H -17.3583479884 1.3350619332 18.2087567035 H -16.6340533944 0.4756885242 19.5405704211 23 # ORCA AIMD Position Step 1549, t=1549.00 fs, E_Pot=-756.29918630 Hartree Al 2.9101658549 0.7793754433 -2.8401533496 O 2.9587879757 2.7017793432 -2.4345365473 H 3.7731988397 3.2206098063 -2.2848690338 H 2.2546354453 3.0924517279 -1.8481491866 O 4.8463974979 0.9840429451 -3.3814279890 H 5.0442481468 1.2542293812 -4.3056156170 H 5.6915343305 1.0367438676 -2.8823442359 O 1.3443065032 0.5603071849 -2.1511496799 H 0.4034470464 0.7325596401 -2.2628224098 H -17.4164188475 -0.3276606846 18.2764682361 O 2.9820354709 -1.0421339161 -3.4629330092 H 3.6718961433 -1.6294412727 -3.8394462763 H 2.2292593390 -1.5877312279 -3.1477277477 O 2.6570768948 1.2708530976 -4.7387764401 H 2.2035563874 0.6918098535 -5.3973873738 H 2.3784980825 2.1908496353 -4.9575312831 O 3.7391679743 0.4377619272 -1.0864350069 H 4.4761806866 -0.1300564682 -0.7436396060 H 2.9874759950 0.3161308787 -0.4521080980 N -16.8005016144 0.4926725358 18.5239788301 H -15.9200783658 0.4525883552 17.9796130412 H -17.3379396201 1.3265726204 18.2258342369 H -16.6322399780 0.4868024187 19.5454700882 23 # ORCA AIMD Position Step 1550, t=1550.00 fs, E_Pot=-756.29919103 Hartree Al 2.9150050705 0.7800275507 -2.8427040324 O 2.9628707422 2.7000370025 -2.4374733436 H 3.7759246203 3.2261611437 -2.2865827747 H 2.2620082086 3.0907125235 -1.8591666327 O 4.8532031074 0.9838460361 -3.3820157418 H 5.0505454931 1.2538333372 -4.3138244065 H 5.6980837363 1.0314867939 -2.8841195995 O 1.3509654907 0.5611681000 -2.1528944226 H 0.4115529135 0.7318387769 -2.2654951195 H -17.3676170786 -0.3220390611 18.2831462659 O 2.9844048393 -1.0431542754 -3.4662309035 H 3.6800541764 -1.6326100292 -3.8367231533 H 2.2327376692 -1.5869636593 -3.1502885575 O 2.6606374382 1.2734314126 -4.7432115995 H 2.2042580351 0.6902152878 -5.3958078600 H 2.3775635985 2.1897533619 -4.9604436825 O 3.7455571068 0.4375793168 -1.0875186270 H 4.4804858360 -0.1294435284 -0.7464095276 H 2.9911339693 0.3227265551 -0.4584968868 N -16.7858230550 0.4910892574 18.5443702975 H -15.9076639605 0.4562815228 17.9902969790 H -17.3170343557 1.3215052808 18.2447417659 H -16.6292477402 0.4992609785 19.5516020310 23 # ORCA AIMD Position Step 1551, t=1551.00 fs, E_Pot=-756.29844298 Hartree Al 2.9198151685 0.7807136701 -2.8451571728 O 2.9669398544 2.6985283182 -2.4403877419 H 3.7794032961 3.2327075839 -2.2882671267 H 2.2697282213 3.0867814411 -1.8719554036 O 4.8600174955 0.9837608136 -3.3829459268 H 5.0568490951 1.2521305032 -4.3193050410 H 5.7041092549 1.0259838086 -2.8853649134 O 1.3580040364 0.5619503020 -2.1546120423 H 0.4167251171 0.7317103401 -2.2688481767 H -17.3195452809 -0.3200920931 18.2903904196 O 2.9869695510 -1.0443500351 -3.4696430900 H 3.6875656479 -1.6352233114 -3.8332281562 H 2.2341475393 -1.5872766836 -3.1522397550 O 2.6640903029 1.2761069291 -4.7478059827 H 2.2058532782 0.6883596391 -5.3925950283 H 2.3764135519 2.1893534526 -4.9631910325 O 3.7519629823 0.4371855925 -1.0883387619 H 4.4823478462 -0.1273772351 -0.7510449935 H 2.9946671331 0.3295578988 -0.4648937326 N -16.7713318112 0.4894078772 18.5639697221 H -15.8937095336 0.4597290026 18.0032919674 H -17.2974079299 1.3212032699 18.2644511592 H -16.6235518554 0.5122365230 19.5651171214 23 # ORCA AIMD Position Step 1552, t=1552.00 fs, E_Pot=-756.29811207 Hartree Al 2.9246237597 0.7814282377 -2.8475241701 O 2.9712687060 2.6972380419 -2.4433986978 H 3.7823088479 3.2391390468 -2.2903269878 H 2.2747939259 3.0821673036 -1.8841744450 O 4.8668118698 0.9838040455 -3.3843268726 H 5.0630152272 1.2487438598 -4.3205362224 H 5.7100682425 1.0203192126 -2.8859693113 O 1.3653416109 0.5626637904 -2.1563024702 H 0.4198755879 0.7320013506 -2.2727384111 H -17.2773164344 -0.3272359298 18.2971776597 O 2.9897519870 -1.0457393393 -3.4731791944 H 3.6938001519 -1.6369158909 -3.8286944192 H 2.2338470824 -1.5885255851 -3.1537191611 O 2.6674779076 1.2788385131 -4.7524956165 H 2.2080406992 0.6859941219 -5.3883260628 H 2.3747864476 2.1903743884 -4.9660521276 O 3.7582996357 0.4366954971 -1.0890223891 H 4.4834701961 -0.1253603012 -0.7564229346 H 2.9976477599 0.3363061429 -0.4705155696 N -16.7566313484 0.4880331408 18.5826020063 H -15.8782928613 0.4636176626 18.0200100220 H -17.2800739297 1.3255869066 18.2842058888 H -16.6143051226 0.5249109856 19.5889886638 23 # ORCA AIMD Position Step 1553, t=1553.00 fs, E_Pot=-756.29859244 Hartree Al 2.9294591569 0.7821655555 -2.8498188110 O 2.9760702352 2.6961488408 -2.4466032449 H 3.7836371321 3.2446104208 -2.2930399203 H 2.2748150975 3.0781460311 -1.8939317026 O 4.8735470191 0.9839590885 -3.3861374593 H 5.0692665075 1.2438471678 -4.3179157920 H 5.7161872579 1.0145605835 -2.8859339013 O 1.3728179060 0.5633303162 -2.1579706846 H 0.4230600396 0.7323407727 -2.2768860624 H -17.2434457874 -0.3453505995 18.3034194448 O 2.9926902262 -1.0473361969 -3.4768070171 H 3.6987483585 -1.6378619299 -3.8232009748 H 2.2329063188 -1.5900549758 -3.1551598332 O 2.6708408160 1.2816288271 -4.7572077097 H 2.2103721636 0.6827675582 -5.3837822450 H 2.3725805768 2.1929175262 -4.9692085817 O 3.7644415701 0.4362396034 -1.0896931337 H 4.4859086835 -0.1251822131 -0.7612466562 H 2.9999104414 0.3426874609 -0.4748070902 N -16.7415347556 0.4872385692 18.6003879740 H -15.8612264174 0.4685826923 18.0413304678 H -17.2651361832 1.3330093934 18.3036783224 H -16.6016060649 0.5363740126 19.6211505507 23 # ORCA AIMD Position Step 1554, t=1554.00 fs, E_Pot=-756.29895363 Hartree Al 2.9343483968 0.7829211128 -2.8520552432 O 2.9813858568 2.6952651635 -2.4500172519 H 3.7831227251 3.2488598357 -2.2964555474 H 2.2693261055 3.0750462472 -1.9008138474 O 4.8801795787 0.9841797104 -3.3882333745 H 5.0761471094 1.2381068776 -4.3136262478 H 5.7223940228 1.0087539087 -2.8854000461 O 1.3802624721 0.5639713699 -2.1596191271 H 0.4283465245 0.7323544241 -2.2810056197 H -17.2170057676 -0.3711792802 18.3105532375 O 2.9956695922 -1.0491320039 -3.4804685079 H 3.7029979129 -1.6387247783 -3.8171179116 H 2.2326084167 -1.5910503018 -3.1570819999 O 2.6742025399 1.2845132010 -4.7618796407 H 2.2124466713 0.6784657986 -5.3796546009 H 2.3698892584 2.1963774209 -4.9727120659 O 3.7702804313 0.4359106207 -1.0904304791 H 4.4909839512 -0.1280872284 -0.7645491103 H 3.0017223401 0.3484762303 -0.4775928865 N -16.7261286182 0.4870190530 18.6176157944 H -15.8420904566 0.4751022892 18.0674752820 H -17.2520090432 1.3407906079 18.3229019501 H -16.5862808339 0.5456434905 19.6557963598 23 # ORCA AIMD Position Step 1555, t=1555.00 fs, E_Pot=-756.29856504 Hartree Al 2.9393204389 0.7836930434 -2.8542475670 O 2.9870554706 2.6946163972 -2.4535648540 H 3.7813693344 3.2523148811 -2.3003786238 H 2.2601846155 3.0720689307 -1.9061189876 O 4.8866737392 0.9844052938 -3.3904042241 H 5.0843554896 1.2324205985 -4.3107611908 H 5.7283630373 1.0029359410 -2.8846303583 O 1.3875690183 0.5645974909 -2.1612432929 H 0.4367463988 0.7318452580 -2.2849300685 H -17.1949284987 -0.3980992300 18.3209337741 O 2.9985785842 -1.0510887715 -3.4841077937 H 3.7074376945 -1.6403885672 -3.8109400752 H 2.2338784458 -1.5909505712 -3.1598531828 O 2.6775635185 1.2875300716 -4.7664759329 H 2.2140987507 0.6732335471 -5.3762933940 H 2.3669347918 2.1997212166 -4.9765292426 O 3.7757862145 0.4357205813 -1.0912461824 H 4.4984202505 -0.1340870013 -0.7661011925 H 3.0037432608 0.3534985874 -0.4790516813 N -16.7106543200 0.4871425055 18.6345832433 H -15.8204141308 0.4834217317 18.0980880128 H -17.2398648653 1.3461645359 18.3420537559 H -16.5694114365 0.5518437298 19.6865335213 23 # ORCA AIMD Position Step 1556, t=1556.00 fs, E_Pot=-756.29806080 Hartree Al 2.9444044377 0.7844803842 -2.8564096929 O 2.9927974014 2.6942326533 -2.4571279274 H 3.7796015971 3.2559260508 -2.3044363293 H 2.2505880930 3.0678489710 -1.9120267413 O 4.8930092223 0.9845852771 -3.3924714007 H 5.0944608322 1.2275138100 -4.3118785204 H 5.7337136424 0.9971465787 -2.8839082730 O 1.3947320081 0.5652054462 -2.1628320038 H 0.4477828043 0.7308636929 -2.2886682076 H -17.1739606259 -0.4194130223 18.3366534312 O 3.0013626670 -1.0531487127 -3.4876964793 H 3.7127929696 -1.6435628076 -3.8050585437 H 2.2369160114 -1.5897031863 -3.1635351891 O 2.6809063527 1.2906903160 -4.7709905198 H 2.2154656025 0.6676255263 -5.3736355365 H 2.3639359076 2.2019577892 -4.9806269334 O 3.7810219251 0.4356025689 -1.0920946686 H 4.5064284013 -0.1419757262 -0.7664048317 H 3.0067632744 0.3576205953 -0.4795405323 N -16.6953336855 0.4873129931 18.6515170041 H -15.7959419677 0.4935497899 18.1324473410 H -17.2280569223 1.3471103010 18.3612293515 H -16.5519941369 0.5544002182 19.7088323386 23 # ORCA AIMD Position Step 1557, t=1557.00 fs, E_Pot=-756.29839227 Hartree Al 2.9496279087 0.7852832005 -2.8585549935 O 2.9983408283 2.6941212534 -2.4606085875 H 3.7790561400 3.2607297721 -2.3082196445 H 2.2435356960 3.0612655600 -1.9204296692 O 4.8991825847 0.9847020183 -3.3943847394 H 5.1065974725 1.2235733988 -4.3175895704 H 5.7382546028 0.9914326252 -2.8833983613 O 1.4018332811 0.5657798402 -2.1643671617 H 0.4596534888 0.7296785842 -2.2923940006 H -17.1518499462 -0.4306151536 18.3587612179 O 3.0040537743 -1.0552524253 -3.4912455286 H 3.7192122282 -1.6484404122 -3.7995813016 H 2.2411140430 -1.5878128661 -3.1678494741 O 2.6842062275 1.2939598611 -4.7754328565 H 2.2169136347 0.6624705969 -5.3713209517 H 2.3609919122 2.2025343530 -4.9850345809 O 3.7861005029 0.4354520299 -1.0929086853 H 4.5126215926 -0.1499868926 -0.7663231885 H 3.0114179412 0.3607503570 -0.4793975131 N -16.6802620858 0.4872907121 18.6685336169 H -15.7689366887 0.5052953988 18.1696995766 H -17.2163885559 1.3428175075 18.3802946699 H -16.5347925736 0.5531393772 19.7211224872 23 # ORCA AIMD Position Step 1558, t=1558.00 fs, E_Pot=-756.29958510 Hartree Al 2.9550135244 0.7861013598 -2.8606952510 O 3.0035360023 2.6942655873 -2.4639662141 H 3.7803233820 3.2673406994 -2.3114361274 H 2.2406797162 3.0519774329 -1.9321402315 O 4.9052032147 0.9847756214 -3.3962483139 H 5.1203517446 1.2201789668 -4.3261757325 H 5.7420717356 0.9858437030 -2.8830930737 O 1.4089842657 0.5663013365 -2.1658278339 H 0.4700665353 0.7286386789 -2.2963521895 H -17.1277095488 -0.4302471369 18.3870277685 O 3.0067584453 -1.0573542302 -3.4947968864 H 3.7261674699 -1.6546189585 -3.7943209170 H 2.2453170850 -1.5861451411 -3.1722846440 O 2.6874449720 1.2972641059 -4.7798072030 H 2.2188408536 0.6585701586 -5.3689624719 H 2.3580216766 2.2015439171 -4.9898673402 O 3.7911241893 0.4351799125 -1.0936372443 H 4.5151472370 -0.1566430244 -0.7666169644 H 3.0179538489 0.3628493444 -0.4787914133 N -16.6653838244 0.4869416491 18.6856202522 H -15.7402982804 0.5183035881 18.2089580277 H -17.2052080160 1.3337975058 18.3988438606 H -16.5182964299 0.5483100163 19.7250162529 23 # ORCA AIMD Position Step 1559, t=1559.00 fs, E_Pot=-756.30061041 Hartree Al 2.9605813822 0.7869343155 -2.8628425947 O 3.0084100663 2.6946344260 -2.4672292016 H 3.7829847483 3.2756323740 -2.3140032986 H 2.2418049604 3.0405973701 -1.9466074414 O 4.9110868213 0.9848462704 -3.3982570431 H 5.1349333660 1.2165905589 -4.3345694264 H 5.7454669481 0.9804263023 -2.8828410921 O 1.4162494340 0.5667575003 -2.1671967042 H 0.4773998034 0.7279850935 -2.3007148776 H -17.1020687639 -0.4201537339 18.4199565120 O 3.0096080441 -1.0594322451 -3.4983996122 H 3.7327135684 -1.6613162963 -3.7889445990 H 2.2483626528 -1.5855388794 -3.1763239889 O 2.6906211383 1.3005115902 -4.7840985907 H 2.2214870141 0.6564056970 -5.3663978921 H 2.3548012873 2.1996453744 -4.9952945506 O 3.7961413190 0.4347497499 -1.0942692750 H 4.5134575725 -0.1613583064 -0.7676271887 H 3.0261437826 0.3639491426 -0.4776729488 N -16.6505052072 0.4862720042 18.7026500998 H -15.7114381248 0.5320797203 18.2492884471 H -17.1952999801 1.3216593616 18.4162878259 H -16.5027081092 0.5405607567 19.7250259298 23 # ORCA AIMD Position Step 1560, t=1560.00 fs, E_Pot=-756.30044806 Hartree Al 2.9663463195 0.7877803459 -2.8650093633 O 3.0131563022 2.6951872618 -2.4704874407 H 3.7857887887 3.2848412369 -2.3160296259 H 2.2449044722 3.0285144912 -1.9621118255 O 4.9168495283 0.9849515973 -3.4005971204 H 5.1495205441 1.2121328136 -4.3398946369 H 5.7488079216 0.9751976406 -2.8824143573 O 1.4235966228 0.5671540111 -2.1684711142 H 0.4816909412 0.7276873374 -2.3054555761 H -17.0767613376 -0.4054171894 18.4549432570 O 3.0126980384 -1.0614917240 -3.5020869340 H 3.7379501879 -1.6677535655 -3.7831471475 H 2.2496366884 -1.5863967652 -3.1796833281 O 2.6937552144 1.3036280992 -4.7882734530 H 2.2248121607 0.6559407805 -5.3638156831 H 2.3510508927 2.1977671069 -5.0014771631 O 3.8011352547 0.4341907031 -1.0948369883 H 4.5085151199 -0.1646740615 -0.7691755239 H 3.0353429640 0.3641725944 -0.4758228486 N -16.6353320931 0.4854623609 18.7194472941 H -15.6838753659 0.5460463953 18.2896630013 H -17.1876158813 1.3085915359 18.4320374754 H -16.4879869095 0.5308568007 19.7276143926 23 # ORCA AIMD Position Step 1561, t=1561.00 fs, E_Pot=-756.29945333 Hartree Al 2.9723227652 0.7886374156 -2.8672096310 O 3.0180485052 2.6958761342 -2.4738639500 H 3.7872669401 3.2939858459 -2.3176996892 H 2.2469747710 3.0174514201 -1.9763778409 O 4.9225069805 0.9851068936 -3.4033627575 H 5.1635572821 1.2064976717 -4.3407060740 H 5.7523135363 0.9701554216 -2.8816295785 O 1.4309027318 0.5675128711 -2.1696628683 H 0.4845698268 0.7274636657 -2.3103442163 H -17.0544645095 -0.3933856896 18.4887396335 O 3.0160428060 -1.0635592913 -3.5058580450 H 3.7414361240 -1.6734972221 -3.7768271907 H 2.2494131908 -1.5884557129 -3.1824547494 O 2.6968795874 1.3065836710 -4.7922887900 H 2.2285228208 0.6566561879 -5.3617249448 H 2.3466023644 2.1966664065 -5.0084765458 O 3.8060334239 0.4335839691 -1.0954006142 H 4.5024578797 -0.1680480085 -0.7706745531 H 3.0447178174 0.3637304676 -0.4730012966 N -16.6195368719 0.4848627633 18.7359166665 H -15.6588160520 0.5595932618 18.3289271745 H -17.1828189730 1.2965810980 18.4457721902 H -16.4740883160 0.5203046491 19.7388842712 23 # ORCA AIMD Position Step 1562, t=1562.00 fs, E_Pot=-756.29907064 Hartree Al 2.9785242150 0.7895046607 -2.8694565177 O 3.0233058666 2.6966573496 -2.4774595632 H 3.7863897941 3.3023576837 -2.3191441086 H 2.2454860283 3.0087771589 -1.9875794532 O 4.9280702122 0.9852982645 -3.4065187368 H 5.1769207627 1.1998455476 -4.3375145107 H 5.7559230162 0.9652869031 -2.8804216680 O 1.4380115225 0.5678619711 -2.1707905434 H 0.4882992708 0.7269399584 -2.3150681725 H -17.0374496219 -0.3909472664 18.5184090443 O 3.0195713124 -1.0656655229 -3.5096784687 H 3.7433926600 -1.6786305485 -3.7701398350 H 2.2487000401 -1.5909017984 -3.1850411858 O 2.7000211574 1.3094000647 -4.7961067742 H 2.2322099876 0.6577635051 -5.3607702724 H 2.3415257925 2.1965786794 -5.0161810178 O 3.8107405016 0.4330231805 -1.0960171250 H 4.4977331255 -0.1732151958 -0.7714546979 H 3.0535469187 0.3629095445 -0.4691356889 N -16.6028815786 0.4848561633 18.7521647544 H -15.6368247491 0.5721581924 18.3658363936 H -17.1808659432 1.2867068048 18.4576428709 H -16.4613254938 0.5099506347 19.7616147206 23 # ORCA AIMD Position Step 1563, t=1563.00 fs, E_Pot=-756.29961160 Hartree Al 2.9849571746 0.7903804167 -2.8717612432 O 3.0289617049 2.6975072600 -2.4812958389 H 3.7830368296 3.3098751000 -2.3203495774 H 2.2399319419 3.0029002490 -1.9952772461 O 4.9335384046 0.9854861988 -3.4099086194 H 5.1899199289 1.1927418642 -4.3326021554 H 5.7593056545 0.9605886538 -2.8788563351 O 1.4448050887 0.5682227899 -2.1718690179 H 0.4945483789 0.7258443739 -2.3193906322 H -17.0258080790 -0.4006102477 18.5424728630 O 3.0231623240 -1.0678252278 -3.5134929623 H 3.7445786236 -1.6836559382 -3.7634383475 H 2.2487416500 -1.5927312548 -3.1879465783 O 2.7031817700 1.3121311171 -4.7997089546 H 2.2355735678 0.6585571235 -5.3614490336 H 2.3361683892 2.1971376529 -5.0242889991 O 3.8151915365 0.4325605743 -1.0967031358 H 4.4959922021 -0.1812836882 -0.7712080501 H 3.0614097058 0.3620353079 -0.4644308268 N -16.5853784036 0.4855973516 18.7685020185 H -15.6176501690 0.5833076097 18.3991211183 H -17.1808508720 1.2788841369 18.4682872176 H -16.4505093447 0.5006687075 19.7936995310 23 # ORCA AIMD Position Step 1564, t=1564.00 fs, E_Pot=-756.29977857 Hartree Al 2.9916179487 0.7912628741 -2.8741301506 O 3.0348369126 2.6984250375 -2.4853044870 H 3.7780045326 3.3171105841 -2.3211545775 H 2.2322247545 2.9991836632 -2.0005841943 O 4.9388973643 0.9856192378 -3.4133155593 H 5.2031251085 1.1859325904 -4.3291337760 H 5.7620443400 0.9560744763 -2.8770451041 O 1.4512536753 0.5686036956 -2.1729045327 H 0.5036352681 0.7241233348 -2.3232630902 H -17.0167894900 -0.4188799542 18.5612651564 O 3.0267023076 -1.0700278714 -3.5172499959 H 3.7459587039 -1.6892280887 -3.7571352555 H 2.2504085753 -1.5931829068 -3.1915199148 O 2.7063316047 1.3148280785 -4.8031062891 H 2.2386132781 0.6587191813 -5.3638751852 H 2.3310575675 2.1976138894 -5.0323750343 O 3.8193944437 0.4321657408 -1.0974140287 H 4.4973004450 -0.1920360544 -0.7703034869 H 3.0682821223 0.3614302176 -0.4593943479 N -16.5673435850 0.4868753348 18.7853133298 H -15.6003713996 0.5928048374 18.4276801463 H -17.1811660987 1.2720888611 18.4786623340 H -16.4426132366 0.4931587006 19.8294979949 23 # ORCA AIMD Position Step 1565, t=1565.00 fs, E_Pot=-756.29897672 Hartree Al 2.9985001872 0.7921502619 -2.8765662441 O 3.0406335358 2.6994195091 -2.4893720193 H 3.7726599401 3.3250478486 -2.3213185153 H 2.2256254259 2.9964184468 -2.0054477409 O 4.9441334818 0.9856548451 -3.4165602277 H 5.2170336157 1.1800073695 -4.3297082319 H 5.7638054859 0.9517726347 -2.8750794072 O 1.4574318908 0.5689990486 -2.1738934598 H 0.5143738454 0.7219601390 -2.3268644896 H -17.0061230050 -0.4387322772 18.5762158961 O 3.0301378721 -1.0722434932 -3.5209245224 H 3.7482941210 -1.6958240985 -3.7515469998 H 2.2538201498 -1.5920121966 -3.1958012467 O 2.7094201364 1.3175116881 -4.8063396511 H 2.2416738868 0.6584090139 -5.3677245609 H 2.3267150003 2.1973146788 -5.0400079582 O 3.8234311360 0.4317311758 -1.0980563740 H 4.5002528463 -0.2039901135 -0.7697072683 H 3.0744564180 0.3613743168 -0.4547189473 N -16.5492608315 0.4882484396 18.8029291264 H -15.5837732557 0.6006210237 18.4508061179 H -17.1799511388 1.2649281616 18.4897698428 H -16.4382790029 0.4879558870 19.8626739875 23 # ORCA AIMD Position Step 1566, t=1566.00 fs, E_Pot=-756.29819396 Hartree Al 3.0055969333 0.7930408094 -2.8790712902 O 3.0460858896 2.7005023982 -2.4933972137 H 3.7682641612 3.3345409783 -2.3206667412 H 2.2230443519 2.9934925441 -2.0116098648 O 4.9492491317 0.9855780610 -3.4195962794 H 5.2316742461 1.1751101692 -4.3349609110 H 5.7645494490 0.9477162727 -2.8729315210 O 1.4634865173 0.5693951278 -2.1748269733 H 0.5246421690 0.7196832025 -2.3305303445 H -16.9899866748 -0.4534587180 18.5888689561 O 3.0335064752 -1.0744389642 -3.5245287171 H 3.7517631576 -1.7034345424 -3.7467762547 H 2.2582586471 -1.5895592511 -3.2004867081 O 2.7123941377 1.3201588969 -4.8094657209 H 2.2453409101 0.6581366791 -5.3723648075 H 2.3234937375 2.1959400124 -5.0468604506 O 3.8274170250 0.4311206190 -1.0985275317 H 4.5028598123 -0.2151497478 -0.7705584072 H 3.0803162786 0.3620764444 -0.4510774338 N -16.5315682628 0.4892812958 18.8215405913 H -15.5669985451 0.6068589934 18.4683898285 H -17.1756134495 1.2562740513 18.5023770987 H -16.4375254160 0.4854236324 19.8885580369 23 # ORCA AIMD Position Step 1567, t=1567.00 fs, E_Pot=-756.29849839 Hartree Al 3.0128983800 0.7939315935 -2.8816456912 O 3.0510710235 2.7016946087 -2.4973228225 H 3.7653762491 3.3457866594 -2.3192325815 H 2.2258254321 2.9898233728 -2.0199067280 O 4.9542666803 0.9854043794 -3.4225287200 H 5.2464604160 1.1709037305 -4.3432275776 H 5.7645372013 0.9439395418 -2.8704662760 O 1.4695637663 0.5697795751 -2.1756979251 H 0.5324318382 0.7176034940 -2.3345981653 H -16.9661296962 -0.4588885267 18.6003453486 O 3.0369197289 -1.0765892121 -3.5281020399 H 3.7559167975 -1.7115336988 -3.7427189020 H 2.2624450409 -1.5865662080 -3.2050413107 O 2.7152161607 1.3227106341 -4.8125335820 H 2.2502058706 0.6584478681 -5.3771316662 H 2.3214852659 2.1937489528 -5.0527663936 O 3.8314481330 0.4302280944 -1.0987579878 H 4.5035593044 -0.2239231835 -0.7736901488 H 3.0861021377 0.3636650391 -0.4489251649 N -16.5145252611 0.4896801774 18.8411554196 H -15.5500335404 0.6116676046 18.4810065458 H -17.1672552685 1.2457132908 18.5168132830 H -16.4397514084 0.4857341197 19.9052008373 23 # ORCA AIMD Position Step 1568, t=1568.00 fs, E_Pot=-756.29972586 Hartree Al 3.0203867395 0.7948174911 -2.8842875393 O 3.0556478492 2.7030301359 -2.5011439720 H 3.7636581139 3.3580934395 -2.3173233934 H 2.2332575938 2.9855125203 -2.0300089918 O 4.9592175518 0.9851649306 -3.4255451200 H 5.2604179686 1.1668102496 -4.3515123220 H 5.7642054079 0.9404827516 -2.8675261938 O 1.4757321215 0.5701508639 -2.1765099300 H 0.5369620162 0.7158523673 -2.3392216951 H -16.9341865552 -0.4540663371 18.6111701380 O 3.0405097523 -1.0786828365 -3.5316872652 H 3.7599414957 -1.7193105003 -3.7391757926 H 2.2650881663 -1.5838153151 -3.2089212039 O 2.7178755776 1.3250935401 -4.8155653755 H 2.2566370905 0.6596216571 -5.3815946771 H 2.3205393078 2.1914862645 -5.0577142293 O 3.8355658193 0.4290181853 -1.0987383537 H 4.5018673640 -0.2297433225 -0.7793210783 H 3.0917597076 0.3661842112 -0.4483807825 N -16.4981773656 0.4893316713 18.8615786976 H -15.5337522230 0.6152069472 18.4898722889 H -17.1548979196 1.2337385411 18.5328711320 H -16.4438649284 0.4888565108 19.9136954715 23 # ORCA AIMD Position Step 1569, t=1569.00 fs, E_Pot=-756.30065684 Hartree Al 3.0280379600 0.7956915986 -2.8869939746 O 3.0600278687 2.7045444355 -2.5049051400 H 3.7621786398 3.3701492192 -2.3154444418 H 2.2427557666 2.9812538036 -2.0405614376 O 4.9641282745 0.9848873586 -3.4288138699 H 5.2726414173 1.1623171606 -4.3570068083 H 5.7639606274 0.9373916721 -2.8640361978 O 1.4819525342 0.5705220057 -2.1772812934 H 0.5391419566 0.7143167240 -2.3442881049 H -16.8956216974 -0.4413527486 18.6212075889 O 3.0443647563 -1.0807241571 -3.5353074595 H 3.7630755658 -1.7260468412 -3.7359692871 H 2.2655045839 -1.5817194804 -3.2118324092 O 2.7203908503 1.3272497721 -4.8185499500 H 2.2646524069 0.6614990568 -5.3857216031 H 2.3203653840 2.1900910370 -5.0617939587 O 3.8397471455 0.4275402524 -1.0985250298 H 4.4985450564 -0.2333042144 -0.7869823135 H 3.0969408394 0.3696020361 -0.4492103467 N -16.4823748579 0.4883132352 18.8824427493 H -15.5194522928 0.6176998527 18.4966608557 H -17.1394759857 1.2216457643 18.5498237947 H -16.4484953946 0.4945609084 19.9180555354 23 # ORCA AIMD Position Step 1570, t=1570.00 fs, E_Pot=-756.30041181 Hartree Al 3.0358275470 0.7965463016 -2.8897630818 O 3.0644822888 2.7062584600 -2.5086814722 H 3.7600357133 3.3806072995 -2.3141279065 H 2.2507966999 2.9780098136 -2.0497204133 O 4.9690133559 0.9845805531 -3.4324046968 H 5.2826815320 1.1572047113 -4.3583003233 H 5.7639923600 0.9347257536 -2.8601092512 O 1.4881158835 0.5709155646 -2.1780422476 H 0.5410629363 0.7127246947 -2.3494828259 H -16.8534381666 -0.4261319627 18.6296622215 O 3.0484869497 -1.0827294491 -3.5389531091 H 3.7649672581 -1.7314359645 -3.7330476916 H 2.2639901812 -1.5800930140 -3.2138819066 O 2.7228008932 1.3291616807 -4.8214516680 H 2.2739310944 0.6635212119 -5.3898765435 H 2.3207054066 2.1902968393 -5.0651067761 O 3.8439193706 0.4259121530 -1.0982238105 H 4.4952983460 -0.2363227095 -0.7956665983 H 3.1011415473 0.3738116785 -0.4509416095 N -16.4668319990 0.4868906431 18.9033032688 H -15.5081247220 0.6195157430 18.5032006941 H -17.1225318103 1.2111534131 18.5666013005 H -16.4522416726 0.5024536355 19.9243008945 23 # ORCA AIMD Position Step 1571, t=1571.00 fs, E_Pot=-756.29962020 Hartree Al 3.0437346230 0.7973748237 -2.8925944638 O 3.0692115266 2.7081758399 -2.5125369561 H 3.7568779116 3.3886556846 -2.3137508248 H 2.2545114655 2.9764855007 -2.0560437515 O 4.9738696346 0.9842300773 -3.4362582978 H 5.2907356155 1.1516117964 -4.3558879403 H 5.7642188681 0.9325582431 -2.8560518786 O 1.4941177003 0.5713536720 -2.1788243282 H 0.5448519238 0.7108099990 -2.3544780063 H -16.8114262151 -0.4155522010 18.6353108382 O 3.0527943275 -1.0847135271 -3.5425865530 H 3.7658205057 -1.7357162935 -3.7305046873 H 2.2616735900 -1.5782556411 -3.2155185960 O 2.7251478442 1.3308586670 -4.8242270112 H 2.2839695508 0.6649619290 -5.3946527394 H 2.3214748948 2.1923000163 -5.0676871733 O 3.8479954582 0.4242746773 -1.0979543067 H 4.4940098140 -0.2408377163 -0.8041959216 H 3.1039441565 0.3786410227 -0.4530657006 N -16.4512341950 0.4854634818 18.9237969449 H -15.4998471666 0.6212434399 18.5111372786 H -17.1056823548 1.2037892127 18.5820936820 H -16.4539331926 0.5120127510 19.9382336840 23 # ORCA AIMD Position Step 1572, t=1572.00 fs, E_Pot=-756.29950880 Hartree Al 3.0517386324 0.7981715706 -2.8954870948 O 3.0742321109 2.7102921101 -2.5164782856 H 3.7531388773 3.3943133718 -2.3144271943 H 2.2532165481 2.9766586562 -2.0593096624 O 4.9786705626 0.9838020313 -3.4402020738 H 5.2975987794 1.1459808932 -4.3519775080 H 5.7643860060 0.9309740490 -2.8522880850 O 1.4999199434 0.5718495003 -2.1796502555 H 0.5516451069 0.7084512187 -2.3591051861 H -16.7728337090 -0.4156256769 18.6372816519 O 3.0571596705 -1.0866732377 -3.5461569983 H 3.7662830268 -1.7395645281 -3.7285422785 H 2.2599748843 -1.5753918977 -3.2173088300 O 2.7274594735 1.3323995213 -4.8268418124 H 2.2942995948 0.6652713991 -5.4005915799 H 2.3228029280 2.1956754316 -5.0694810118 O 3.8519209629 0.4227298110 -1.0978091440 H 4.4957522606 -0.2482158056 -0.8116674834 H 3.1052366722 0.3838497122 -0.4552350487 N -16.4353952396 0.4844042590 18.9437823004 H -15.4935215346 0.6236917377 18.5216593150 H -17.0900340448 1.2002564984 18.5955148670 H -16.4527447648 0.5225591213 19.9624704211 23 # ORCA AIMD Position Step 1573, t=1573.00 fs, E_Pot=-756.29990040 Hartree Al 3.0598130751 0.7989318710 -2.8984364041 O 3.0793589120 2.7125995760 -2.5204428065 H 3.7499157968 3.3983712352 -2.3160051053 H 2.2487535736 2.9777288721 -2.0606578140 O 4.9833671359 0.9832551557 -3.4440121936 H 5.3043726949 1.1408876174 -4.3496023644 H 5.7642761972 0.9300568306 -2.8492160892 O 1.5055760458 0.5724038270 -2.1805288258 H 0.5611185269 0.7057287550 -2.3634418451 H -16.7390230567 -0.4276977091 18.6361941798 O 3.0614671441 -1.0885803186 -3.5496198965 H 3.7671223884 -1.7437897517 -3.7273828471 H 2.2599680225 -1.5709584216 -3.2196735867 O 2.7297406719 1.3338390227 -4.8292828680 H 2.3046717602 0.6643801824 -5.4079090464 H 2.3249435726 2.1995795322 -5.0703988590 O 3.8557084971 0.4212940061 -1.0978276679 H 4.5000985858 -0.2583837334 -0.8177526656 H 3.1053113601 0.3891259871 -0.4573700791 N -16.4193878740 0.4838428212 18.9633407616 H -15.4870666390 0.6277817166 18.5353802801 H -17.0758124500 1.2000691665 18.6066815958 H -16.4481273099 0.5331981892 19.9948662133 23 # ORCA AIMD Position Step 1574, t=1574.00 fs, E_Pot=-756.29964149 Hartree Al 3.0679296929 0.7996526995 -2.9014353585 O 3.0843003042 2.7150843392 -2.5243327864 H 3.7485509459 3.4020314274 -2.3181638506 H 2.2444013725 2.9785229450 -2.0619561044 O 4.9879076770 0.9825579576 -3.4475109204 H 5.3119927494 1.1367823616 -4.3512240817 H 5.7638704271 0.9298726912 -2.8470729822 O 1.5112215892 0.5730062587 -2.1814526608 H 0.5715878566 0.7028937908 -2.3678170594 H -16.7092752314 -0.4475485407 18.6345327139 O 3.0656621262 -1.0903892065 -3.5529544983 H 3.7688508475 -1.7489864588 -3.7271650772 H 2.2619698965 -1.5649150259 -3.2227246912 O 2.7319780114 1.3351997155 -4.8315600648 H 2.3151392860 0.6627959102 -5.4163876715 H 2.3281202536 2.2031047408 -5.0703954217 O 3.8594330693 0.4198995744 -1.0979987286 H 4.5052546388 -0.2698842706 -0.8226681646 H 3.1048072415 0.3941254160 -0.4596482151 N -16.4035135861 0.4836006166 18.9826491815 H -15.4780392135 0.6343576370 18.5524381510 H -17.0624004684 1.2016773681 18.6160639679 H -16.4397303347 0.5428980302 20.0298013418 23 # ORCA AIMD Position Step 1575, t=1575.00 fs, E_Pot=-756.29865728 Hartree Al 3.0760628535 0.8003319512 -2.9044766235 O 3.0888057769 2.7177328942 -2.5280651908 H 3.7500353543 3.4062928334 -2.3206033291 H 2.2431769804 2.9780651450 -2.0648555034 O 4.9922660445 0.9817030541 -3.4506605608 H 5.3207329892 1.1337626274 -4.3573519978 H 5.7634563829 0.9304572166 -2.8458577582 O 1.5170267025 0.5736437022 -2.1824095032 H 0.5808858065 0.7002477335 -2.3726644237 H -16.6818675306 -0.4681164486 18.6357182074 O 3.0697817355 -1.0920539037 -3.5561742745 H 3.7714324154 -1.7552477610 -3.7278771268 H 2.2654018531 -1.5577775652 -3.2262102690 O 2.7341576100 1.3364602742 -4.8336977817 H 2.3259597846 0.6614276524 -5.4254853274 H 2.3323754814 2.2056686374 -5.0695532167 O 3.8631953436 0.4184415209 -1.0982888294 H 4.5089299541 -0.2806776362 -0.8268554119 H 3.1044792757 0.3985082046 -0.4623684479 N -16.3881129610 0.4833464578 19.0018410650 H -15.4645536719 0.6439534972 18.5728174411 H -17.0487559457 1.2030558566 18.6245765388 H -16.4274097869 0.5506891042 20.0611721434 23 # ORCA AIMD Position Step 1576, t=1576.00 fs, E_Pot=-756.29799289 Hartree Al 3.0841938641 0.8009686222 -2.9075548823 O 3.0927745302 2.7205436221 -2.5316015522 H 3.7545060637 3.4113944785 -2.3232227590 H 2.2466012353 2.9759637850 -2.0701276512 O 4.9964546347 0.9807085539 -3.4535789567 H 5.3300698354 1.1315455270 -4.3662550248 H 5.7635576386 0.9318157363 -2.8453776004 O 1.5231205904 0.5743084727 -2.1833924965 H 0.5874914061 0.6980004582 -2.3783149583 H -16.6552257699 -0.4829992537 18.6427680124 O 3.0739383920 -1.0935401448 -3.5593194002 H 3.7742890777 -1.7621498832 -3.7293671286 H 2.2690555479 -1.5504317483 -3.2296250954 O 2.7362816584 1.3375658796 -4.8357164740 H 2.3373948138 0.6612218627 -5.4346042550 H 2.3375119401 2.2072090762 -5.0681057520 O 3.8670729000 0.4168373600 -1.0986755328 H 4.5093509834 -0.2891385788 -0.8306237816 H 3.1049515797 0.4019850021 -0.4657841088 N -16.3733756688 0.4827998079 19.0209377077 H -15.4461652187 0.6566143608 18.5967215717 H -17.0339239480 1.2023741595 18.6332503841 H -16.4113042285 0.5558491212 20.0846637987 23 # ORCA AIMD Position Step 1577, t=1577.00 fs, E_Pot=-756.29836632 Hartree Al 3.0923021213 0.8015601419 -2.9106664001 O 3.0962867214 2.7235253484 -2.5349574793 H 3.7611908099 3.4167225569 -2.3261590706 H 2.2542166844 2.9725199051 -2.0774189236 O 5.0005147348 0.9796074148 -3.4564675688 H 5.3389872884 1.1296389215 -4.3749087795 H 5.7647172450 0.9339350920 -2.8453927264 O 1.5295349247 0.5750048933 -2.1844113099 H 0.5914012219 0.6961636202 -2.3848089596 H -16.6284315077 -0.4883396575 18.6575065418 O 3.0782665980 -1.0948300654 -3.5624359276 H 3.7765695636 -1.7689894440 -3.7314103174 H 2.2716296338 -1.5437858505 -3.2324288713 O 2.7383754530 1.3384512433 -4.8376161065 H 2.3495298662 0.6628074758 -5.4433675371 H 2.3431241764 2.2081673341 -5.0664038184 O 3.8710916074 0.4150701870 -1.0991674271 H 4.5059236362 -0.2947608065 -0.8339412415 H 3.1064786974 0.4043588147 -0.4699491922 N -16.3592707188 0.4818245844 19.0398376640 H -15.4240263174 0.6718656646 18.6246207327 H -17.0174818815 1.1985265810 18.6429086475 H -16.3919004262 0.5579895030 20.0987231244 23 # ORCA AIMD Position Step 1578, t=1578.00 fs, E_Pot=-756.29942377 Hartree Al 3.1003630080 0.8021033795 -2.9138061549 O 3.0995713735 2.7266792036 -2.5382006152 H 3.7687320015 3.4211370679 -2.3296895778 H 2.2637299199 2.9686418061 -2.0853494722 O 5.0044963170 0.9784310015 -3.4595029344 H 5.3465090186 1.1275992293 -4.3805437739 H 5.7672585085 0.9367961870 -2.8457720455 O 1.5361952743 0.5757472261 -2.1854913912 H 0.5941392401 0.6945659287 -2.3918717410 H -16.6013245015 -0.4835092099 18.6802439101 O 3.0828536533 -1.0959224578 -3.5655511185 H 3.7775564199 -1.7751523340 -3.7338086853 H 2.2723847455 -1.5383866061 -3.2343124757 O 2.7404832795 1.3390697428 -4.8393686291 H 2.3621791749 0.6662732171 -5.4518022103 H 2.3487334015 2.2092332042 -5.0648254850 O 3.8752151061 0.4131999913 -1.0998089096 H 4.4993776214 -0.2983460820 -0.8364042501 H 3.1089193277 0.4055544418 -0.4747019726 N -16.3455689332 0.4804504255 19.0583404168 H -15.4004144797 0.6888044421 18.6570004685 H -16.9997554184 1.1913937447 18.6539582765 H -16.3700315761 0.5570940708 20.1048266356 23 # ORCA AIMD Position Step 1579, t=1579.00 fs, E_Pot=-756.30018785 Hartree Al 3.1083493910 0.8025944355 -2.9169693244 O 3.1029154367 2.7299782180 -2.5414336425 H 3.7758019162 3.4236078043 -2.3340430959 H 2.2718820120 2.9655389559 -2.0919990794 O 5.0084432177 0.9771970386 -3.4627560737 H 5.3521206921 1.1252181239 -4.3818253800 H 5.7711143293 0.9403765696 -2.8466111270 O 1.5429772021 0.5765526203 -2.1866655557 H 0.5979029875 0.6929697207 -2.3990619394 H -16.5744375949 -0.4712343642 18.7097145235 O 3.0876945957 -1.0968288542 -3.5686583923 H 3.7769803902 -1.7804017751 -3.7364696789 H 2.2715733282 -1.5341898000 -3.2353731210 O 2.7426570919 1.3394171326 -4.8409254173 H 2.3749097075 0.6711652373 -5.4603395522 H 2.3539627543 2.2109791288 -5.0636705388 O 3.8793627180 0.4113466497 -1.1006693593 H 4.4914776266 -0.3017433115 -0.8373550904 H 3.1117733616 0.4056198342 -0.4797003540 N -16.3319155979 0.4788696879 19.0762135131 H -15.3778148554 0.7062947818 18.6939563892 H -16.9817793126 1.1818175734 18.6663495641 H -16.3467959969 0.5535146140 20.1071634071 23 # ORCA AIMD Position Step 1580, t=1580.00 fs, E_Pot=-756.30009846 Hartree Al 3.1162365284 0.8030295298 -2.9201518852 O 3.1065367090 2.7333659226 -2.5447545384 H 3.7816373273 3.4237519370 -2.3392425330 H 2.2759943249 2.9642316187 -2.0957548556 O 5.0123826157 0.9759047623 -3.4661669379 H 5.3559611087 1.1225907649 -4.3793446916 H 5.7758604096 0.9446471899 -2.8481915004 O 1.5497829033 0.5774336967 -2.1879617449 H 0.6044370996 0.6912011121 -2.4060055655 H -16.5488387932 -0.4573485082 18.7432126664 O 3.0926959974 -1.0975634804 -3.5717209661 H 3.7751222883 -1.7849840267 -3.7394334381 H 2.2703290018 -1.5306332540 -3.2360719240 O 2.7449404377 1.3395368965 -4.8422354647 H 2.3871960380 0.6767157735 -5.4696338824 H 2.3586772263 2.2135553756 -5.0630762407 O 3.8834490532 0.4096400616 -1.1018174872 H 4.4842540230 -0.3070646146 -0.8361617814 H 3.1143736218 0.4047108680 -0.4845684540 N -16.3179183780 0.4774266185 19.0932909467 H -15.3580255688 0.7232170510 18.7348994723 H -16.9650549228 1.1713218753 18.6796755580 H -16.3234226236 0.5478996059 20.1115714546 23 # ORCA AIMD Position Step 1581, t=1581.00 fs, E_Pot=-756.29966790 Hartree Al 3.1240050830 0.8034060047 -2.9233507117 O 3.1104716126 2.7367715511 -2.5482091490 H 3.7862960892 3.4220577450 -2.3450432743 H 2.2755173527 2.9650965384 -2.0961546817 O 5.0163171840 0.9745372450 -3.4695697706 H 5.3587599019 1.1200768876 -4.3753987419 H 5.7809230040 0.9495663492 -2.8508178224 O 1.5565939209 0.5783938855 -2.1893921934 H 0.6142257016 0.6892306516 -2.4125870014 H -16.5257564259 -0.4494201945 18.7772147700 O 3.0977218255 -1.0981319124 -3.5746892782 H 3.7726678191 -1.7895026367 -3.7428431251 H 2.2701008013 -1.5269567165 -3.2370064305 O 2.7473539486 1.3395017927 -4.8432672378 H 2.3986337490 0.6822200779 -5.4802399148 H 2.3630173519 2.2166027825 -5.0629959341 O 3.8874313926 0.4081533161 -1.1032879612 H 4.4790186685 -0.3156001429 -0.8325808106 H 3.1161402640 0.4030551087 -0.4890775434 N -16.3032479857 0.4765526024 19.1095783896 H -15.3416055108 0.7386893470 18.7784942532 H -16.9511170234 1.1615925186 18.6934149174 H -16.3011423643 0.5410188452 20.1233784627 23 # ORCA AIMD Position Step 1582, t=1582.00 fs, E_Pot=-756.29979041 Hartree Al 3.1316387954 0.8037228534 -2.9265613438 O 3.1145555458 2.7401242333 -2.5517729000 H 3.7905514703 3.4197340340 -2.3509827088 H 2.2724191849 2.9677724681 -2.0941090974 O 5.0202264817 0.9730712838 -3.4727611185 H 5.3615222563 1.1181607119 -4.3730909518 H 5.7858491214 0.9550676817 -2.8546217277 O 1.5634799555 0.5794264662 -2.1909494266 H 0.6263002595 0.6871846021 -2.4190070270 H -16.5058706314 -0.4535198252 18.8086912823 O 3.1026530374 -1.0985276877 -3.5775216994 H 3.7703926726 -1.7946090869 -3.7468691023 H 2.2719873130 -1.5225705214 -3.2386412770 O 2.7498903379 1.3393809304 -4.8440257067 H 2.4090942383 0.6873702225 -5.4922812113 H 2.3673045987 2.2194322552 -5.0632481404 O 3.8913330807 0.4068567958 -1.1050571336 H 4.4757444000 -0.3270375137 -0.8270065656 H 3.1168062511 0.4009111710 -0.4932870731 N -16.2877473111 0.4765842021 19.1253019758 H -15.3277597053 0.7522025354 18.8228064368 H -16.9410077603 1.1538559096 18.7072459969 H -16.2811258372 0.5335470927 20.1448272788 23 # ORCA AIMD Position Step 1583, t=1583.00 fs, E_Pot=-756.30028696 Hartree Al 3.1391205239 0.8039802007 -2.9297759566 O 3.1185144059 2.7433622026 -2.5553755793 H 3.7954991647 3.4182625547 -2.3565222637 H 2.2700832004 2.9714634273 -2.0913244005 O 5.0240851655 0.9714916309 -3.4755944906 H 5.3650060095 1.1172234327 -4.3748734360 H 5.7904583735 0.9610679060 -2.8594768690 O 1.5705684009 0.5805182793 -2.1926106857 H 0.6386924095 0.6852818857 -2.4257024837 H -16.4885811272 -0.4704370483 18.8364687968 O 3.1074359352 -1.0987392716 -3.5802011766 H 3.7688283550 -1.8006677904 -3.7516247152 H 2.2762563491 -1.5172979758 -3.2411071097 O 2.7525187331 1.3392108853 -4.8445556751 H 2.4187730341 0.6923761029 -5.5053098536 H 2.3718848815 2.2213592623 -5.0636004113 O 3.8952269004 0.4056286218 -1.1070434293 H 4.4732321955 -0.3395851415 -0.8204137468 H 3.1164777020 0.3985446433 -0.4975723495 N -16.2715121785 0.4775273866 19.1408403959 H -15.3145827679 0.7636856823 18.8656157717 H -16.9348535170 1.1484124001 18.7212704324 H -16.2644373126 0.5259619734 20.1739272647 23 # ORCA AIMD Position Step 1584, t=1584.00 fs, E_Pot=-756.30019068 Hartree Al 3.1464361387 0.8041789157 -2.9329862590 O 3.1221105273 2.7464483455 -2.5589428883 H 3.8019058829 3.4187138453 -2.3612627695 H 2.2716389503 2.9753975361 -2.0894264281 O 5.0278884485 0.9698039360 -3.4780643255 H 5.3692602796 1.1173349788 -4.3812553238 H 5.7949372150 0.9674696891 -2.8649676628 O 1.5779841763 0.5816546417 -2.1943476903 H 0.6493362673 0.6837398127 -2.4331472436 H -16.4720056785 -0.4948433038 18.8613761287 O 3.1121052383 -1.0987617478 -3.5827421964 H 3.7680180578 -1.8074972337 -3.7570960131 H 2.2822295791 -1.5114370984 -3.2441585553 O 2.7552011062 1.3389857772 -4.8449295506 H 2.4280818274 0.6977972023 -5.5184272690 H 2.3769793149 2.2220341088 -5.0638507218 O 3.8991896826 0.4043113387 -1.1091347224 H 4.4699049803 -0.3508716323 -0.8140207490 H 3.1155554408 0.3962196930 -0.5025236000 N -16.2548577862 0.4790074510 19.1565957925 H -15.2997567372 0.7734080884 18.9048566901 H -16.9317159735 1.1445338822 18.7360507330 H -16.2519152211 0.5186020793 20.2056690467 23 # ORCA AIMD Position Step 1585, t=1585.00 fs, E_Pot=-756.29939271 Hartree Al 3.1535781240 0.8043200426 -2.9361850733 O 3.1252596771 2.7493870802 -2.5624312481 H 3.8096846633 3.4212037652 -2.3651168879 H 2.2786595907 2.9791626937 -2.0892623542 O 5.0316667958 0.9680353883 -3.4803156888 H 5.3735544272 1.1182086598 -4.3905412731 H 5.7997193928 0.9741822135 -2.8705286898 O 1.5857831631 0.5828274469 -2.1961456093 H 0.6572402998 0.6826565965 -2.4415743034 H -16.4538641133 -0.5186216084 18.8850392852 O 3.1167688146 -1.0986024101 -3.5851864561 H 3.7675702253 -1.8144254178 -3.7631506236 H 2.2885303144 -1.5056191150 -3.2472683958 O 2.7579107705 1.3386690340 -4.8452222533 H 2.4374614770 0.7041819058 -5.5306526903 H 2.3826133226 2.2216179884 -5.0638777465 O 3.9032636360 0.4027797808 -1.1112285890 H 4.4646721488 -0.3590484975 -0.8088616944 H 3.1145130283 0.3941973406 -0.5087630255 N -16.2381582630 0.4804940011 19.1728942805 H -15.2816235827 0.7817114921 18.9390739696 H -16.9298566634 1.1408189329 18.7523933384 H -16.2440067190 0.5117797248 20.2345788244 23 # ORCA AIMD Position Step 1586, t=1586.00 fs, E_Pot=-756.29873450 Hartree Al 3.1605472195 0.8044036725 -2.9393693303 O 3.1280621261 2.7522175143 -2.5658445338 H 3.8178925654 3.4248922395 -2.3683215657 H 2.2906742117 2.9828359659 -2.0906171450 O 5.0354781822 0.9662246348 -3.4825671061 H 5.3767644397 1.1193523993 -4.3998157144 H 5.8052152623 0.9811306690 -2.8756800869 O 1.5939195227 0.5840374854 -2.1980114280 H 0.6630008281 0.6819702615 -2.4508223047 H -16.4323771124 -0.5347003940 18.9087260613 O 3.1215551131 -1.0982796765 -3.5875837025 H 3.7669209278 -1.8205763453 -3.7696011895 H 2.2936690965 -1.5005148516 -3.2498623304 O 2.7606420286 1.3382177814 -4.8454875919 H 2.4472095686 0.7117378257 -5.5412933168 H 2.3886388157 2.2207238971 -5.0636368411 O 3.9074405459 0.4009862502 -1.1132638916 H 4.4574288814 -0.3635117324 -0.8054861991 H 3.1136432507 0.3927329513 -0.5167332683 N -16.2216819998 0.4815521334 19.1899383691 H -15.2600699310 0.7887172750 18.9676540803 H -16.9272977816 1.1357829812 18.7709939729 H -16.2406922906 0.5058267121 20.2566817506 23 # ORCA AIMD Position Step 1587, t=1587.00 fs, E_Pot=-756.29888016 Hartree Al 3.1673450079 0.8044283774 -2.9425358605 O 3.1307604858 2.7549845432 -2.5692366317 H 3.8251969219 3.4284553756 -2.3713016880 H 2.3053418990 2.9869316511 -2.0922813149 O 5.0393872566 0.9644085698 -3.4850038855 H 5.3779284790 1.1203046323 -4.4064139530 H 5.8115455020 0.9882438499 -2.8802235830 O 1.6022651551 0.5852917277 -2.1999726620 H 0.6684860870 0.6815034610 -2.4603713503 H -16.4066866885 -0.5390683558 18.9328603552 O 3.1265465290 -1.0978193552 -3.5899677499 H 3.7656754477 -1.8252503874 -3.7762914511 H 2.2967257467 -1.4965017838 -3.2515882420 O 2.7634099321 1.3376096605 -4.8457448508 H 2.4573678216 0.7201377564 -5.5501936780 H 2.3948217463 2.2201841384 -5.0631205815 O 3.9116642716 0.3989750460 -1.1152357840 H 4.4491353011 -0.3651043708 -0.8038431150 H 3.1129065922 0.3920631146 -0.5265666846 N -16.2055144606 0.4819572367 19.2077874192 H -15.2367105952 0.7942100875 18.9907780236 H -16.9224192522 1.1284060042 18.7920991855 H -16.2415156736 0.5010856560 20.2704573891 23 # ORCA AIMD Position Step 1588, t=1588.00 fs, E_Pot=-756.29969391 Hartree Al 3.1739764623 0.8043925854 -2.9456839899 O 3.1336429111 2.7577087350 -2.5726945782 H 3.8305216483 3.4307228385 -2.3744774831 H 2.3192944459 2.9921947198 -2.0924795355 O 5.0434457607 0.9626109208 -3.4877027758 H 5.3766380726 1.1208245883 -4.4090345808 H 5.8184375829 0.9954555958 -2.8842985529 O 1.6106683352 0.5865949404 -2.2020544141 H 0.6757092852 0.6810772545 -2.4696316367 H -16.3768901457 -0.5313271540 18.9569774333 O 3.1317343274 -1.0972501711 -3.5923376032 H 3.7638113100 -1.8281919145 -3.7831674082 H 2.2978108627 -1.4934626768 -3.2525101134 O 2.7662365362 1.3368603696 -4.8459789920 H 2.4677588662 0.7286041449 -5.5577446660 H 2.4009919396 2.2206756032 -5.0622921547 O 3.9158475211 0.3968664551 -1.1171916795 H 4.4414925185 -0.3658157653 -0.8033535241 H 3.1119416865 0.3923743511 -0.5380634962 N -16.1895739298 0.4817052862 19.2263598314 H -15.2142415649 0.7977954283 19.0092125843 H -16.9143763832 1.1184263040 18.8153106686 H -16.2456998340 0.4978710047 20.2770926030 23 # ORCA AIMD Position Step 1589, t=1589.00 fs, E_Pot=-756.30041275 Hartree Al 3.1804440896 0.8042937828 -2.9488112111 O 3.1369131550 2.7603785453 -2.5762959291 H 3.8336067838 3.4312339355 -2.3780963246 H 2.3296785934 2.9991587362 -2.0897426014 O 5.0476766485 0.9608388771 -3.4906072170 H 5.3732029054 1.1209801033 -4.4082287526 H 5.8253081619 1.0026724005 -2.8882978015 O 1.6190217041 0.5879457398 -2.2042704230 H 0.6858960873 0.6805990229 -2.4781693939 H -16.3439521114 -0.5147568331 18.9797890796 O 3.1370193263 -1.0965952551 -3.5946592267 H 3.7617431779 -1.8296709321 -3.7902935016 H 2.2980095408 -1.4908357156 -3.2530786992 O 2.7691423526 1.3360275554 -4.8461577817 H 2.4780526576 0.7361231503 -5.5646790676 H 2.4071258807 2.2224509730 -5.0610508514 O 3.9199063428 0.3948075434 -1.1192070291 H 4.4363008373 -0.3679591744 -0.8032113551 H 3.1101917348 0.3937580945 -0.5507656004 N -16.1736765498 0.4809895574 19.2454707018 H -15.1952743132 0.7992285885 19.0240284136 H -16.9032850003 1.1064371920 18.8395456854 H -16.2522733035 0.4964316693 20.2802595430 23 # ORCA AIMD Position Step 1590, t=1590.00 fs, E_Pot=-756.30036131 Hartree Al 3.1867538071 0.8041304590 -2.9519149376 O 3.1405891049 2.7629670284 -2.5800604918 H 3.8351604226 3.4303999563 -2.3821684941 H 2.3356396647 3.0077362273 -2.0837761978 O 5.0520668794 0.9590814181 -3.4935561861 H 5.3685342813 1.1211303100 -4.4061855291 H 5.8315405520 1.0097993901 -2.8926543886 O 1.6273018235 0.5893348630 -2.2066116858 H 0.6989073387 0.6801029942 -2.4859088655 H -16.3094585665 -0.4958803637 18.9993657073 O 3.1422602052 -1.0958643220 -3.5968833014 H 3.7601608580 -1.8303399094 -3.7978311255 H 2.2988128431 -1.4879019666 -3.2539026293 O 2.7721345669 1.3351910024 -4.8462550026 H 2.4879553216 0.7418562558 -5.5716864783 H 2.4133800272 2.2252302784 -5.0592343482 O 3.9237984089 0.3929017534 -1.1213480904 H 4.4346151364 -0.3730339309 -0.8028201430 H 3.1071749173 0.3961691709 -0.5641521232 N -16.1576073013 0.4801648131 19.2649033837 H -15.1813656626 0.7987086090 19.0363873956 H -16.8901264095 1.0937071961 18.8631805537 H -16.2602316401 0.4968958908 20.2852024276 23 # ORCA AIMD Position Step 1591, t=1591.00 fs, E_Pot=-756.29983609 Hartree Al 3.1929186691 0.8039024129 -2.9549939765 O 3.1444933712 2.7654522107 -2.5839311389 H 3.8366214860 3.4293115733 -2.3865063565 H 2.3387312571 3.0170995279 -2.0757531671 O 5.0565721641 0.9573161351 -3.4963544782 H 5.3638082994 1.1217881290 -4.4058524602 H 5.8367804262 1.0167599959 -2.8976272400 O 1.6355695084 0.5907463440 -2.2090453435 H 0.7132668287 0.6797391712 -2.4931580741 H -16.2751769895 -0.4827247908 19.0136325828 O 3.1473368257 -1.0950539148 -3.5989686680 H 3.7597270584 -1.8308893467 -3.8059530926 H 2.3014417109 -1.4841209436 -3.2554789928 O 2.7752049801 1.3344215112 -4.8462717747 H 2.4973473261 0.7454709999 -5.5790264372 H 2.4200098430 2.2283615710 -5.0566754254 O 3.9275430685 0.3911575298 -1.1236400433 H 4.4362026968 -0.3808999511 -0.8021391170 H 3.1027378611 0.3994044017 -0.5778156140 N -16.1412072877 0.4796451277 19.2845111283 H -15.1724895619 0.7970263118 19.0473655736 H -16.8763366779 1.0817737636 18.8843785027 H -16.2685886994 0.4992082203 20.2968151855 23 # ORCA AIMD Position Step 1592, t=1592.00 fs, E_Pot=-756.29978114 Hartree Al 3.1989565899 0.8036109784 -2.9580475494 O 3.1483555690 2.7678310379 -2.5878009510 H 3.8395625443 3.4292045542 -2.3908633453 H 2.3418656696 3.0259939612 -2.0677238988 O 5.0611355382 0.9555233170 -3.4988699467 H 5.3599684816 1.1233757774 -4.4095053805 H 5.8411238307 1.0235177360 -2.9031711886 O 1.6439268740 0.5921615484 -2.2115252845 H 0.7268365272 0.6797072268 -2.5004366186 H -16.2424459674 -0.4811946025 19.0213743046 O 3.1522010239 -1.0941555692 -3.6009018142 H 3.7607837041 -1.8316918061 -3.8147428270 H 2.3063108628 -1.4793777007 -3.2579785804 O 2.7783347191 1.3337535556 -4.8462427035 H 2.5063257985 0.7472584184 -5.5863515897 H 2.4272375756 2.2311396188 -5.0532844055 O 3.9312047777 0.3894932494 -1.1260602276 H 4.4396649573 -0.3898603511 -0.8016786601 H 3.0971890962 0.4031154545 -0.5915666350 N -16.1244831375 0.4796864329 19.3042863189 H -15.1669201756 0.7955600091 19.0578023050 H -16.8632053935 1.0719084761 18.9015345632 H -16.2762495980 0.5030648995 20.3173041855 23 # ORCA AIMD Position Step 1593, t=1593.00 fs, E_Pot=-756.30017369 Hartree Al 3.2048872209 0.8032593512 -2.9610737380 O 3.1519542760 2.7701282068 -2.5915592338 H 3.8449599018 3.4307913662 -2.3951236671 H 2.3477389583 3.0332417295 -2.0616517176 O 5.0657104325 0.9537011595 -3.5011097842 H 5.3573316767 1.1259869338 -4.4174876802 H 5.8451042972 1.0300815829 -2.9089547536 O 1.6524465100 0.5935637722 -2.2140085468 H 0.7378437037 0.6801659324 -2.5081706764 H -16.2117731890 -0.4914755606 19.0232827491 O 3.1568926811 -1.0931647559 -3.6027038259 H 3.7632065144 -1.8326099524 -3.8241233212 H 2.3128699858 -1.4740466499 -3.2611824310 O 2.7815047762 1.3331772940 -4.8462224642 H 2.5151157686 0.7479586722 -5.5928648748 H 2.4351321863 2.2331112127 -5.0491111227 O 3.9348497672 0.3877939443 -1.1285598471 H 4.4431359594 -0.3975885460 -0.8021549179 H 3.0912508533 0.4068562532 -0.6054114165 N -16.1076709712 0.4801828625 19.3243218387 H -15.1617276716 0.7960327787 19.0682576946 H -16.8512360899 1.0645982464 18.9137489487 H -16.2818374760 0.5079124634 20.3450432085 23 # ORCA AIMD Position Step 1594, t=1594.00 fs, E_Pot=-756.30010147 Hartree Al 3.2107322464 0.8028517608 -2.9640714561 O 3.1552183157 2.7723982223 -2.5951316900 H 3.8527341449 3.4338378865 -2.3994302825 H 2.3576789774 3.0381454506 -2.0586372261 O 5.0702768770 0.9518704969 -3.5032248630 H 5.3555497902 1.1293183626 -4.4279608384 H 5.8494674600 1.0364974303 -2.9145328263 O 1.6611131966 0.5949432345 -2.2164730011 H 0.7458162742 0.6811537497 -2.5163991386 H -16.1829821536 -0.5080489064 19.0220153985 O 3.1615214791 -1.0920831815 -3.6044236306 H 3.7664766430 -1.8330717993 -3.8338676264 H 2.3198298384 -1.4688684648 -3.2645753405 O 2.7847080920 1.3326494072 -4.8462600971 H 2.5239259289 0.7484163104 -5.5977143088 H 2.4435600537 2.2342512294 -5.0443629861 O 3.9385110352 0.3859779652 -1.1310973703 H 4.4450872324 -0.4022590091 -0.8040662598 H 3.0858128758 0.4101528060 -0.6194307172 N -16.0911640779 0.4807081138 19.3447023342 H -15.1538422858 0.8000476684 19.0791346111 H -16.8398488897 1.0593391881 18.9211117790 H -16.2837774880 0.5130579876 20.3756280450 23 # ORCA AIMD Position Step 1595, t=1595.00 fs, E_Pot=-756.29936231 Hartree Al 3.2165176002 0.8023926454 -2.9670428172 O 3.1582536193 2.7747090817 -2.5985070634 H 3.8618311172 3.4372538524 -2.4041619915 H 2.3711777208 3.0406811724 -2.0585457828 O 5.0748440741 0.9500658840 -3.5054327129 H 5.3539547417 1.1328321267 -4.4379130519 H 5.8548323189 1.0428160882 -2.9195860800 O 1.6698157971 0.5962990034 -2.2189251455 H 0.7518185213 0.6825750577 -2.5246828848 H -16.1556624482 -0.5232842033 19.0211032532 O 3.1662184007 -1.0909150917 -3.6061193277 H 3.7699439282 -1.8323797578 -3.8436879618 H 2.3257287183 -1.4646708486 -3.2675741290 O 2.7879583128 1.3321163919 -4.8463743855 H 2.5328169711 0.7492269137 -5.6004172876 H 2.4522198141 2.2349420805 -5.0393710273 O 3.9421753598 0.3840397131 -1.1336670053 H 4.4448688493 -0.4033150517 -0.8074139670 H 3.0816332175 0.4125730683 -0.6336363071 N -16.0753229903 0.4807863869 19.3654161660 H -15.1414935633 0.8085151735 19.0909795592 H -16.8276028753 1.0548690791 18.9246521644 H -16.2806590057 0.5178338770 20.4041401433 23 # ORCA AIMD Position Step 1596, t=1596.00 fs, E_Pot=-756.29863337 Hartree Al 3.2222719543 0.8018860897 -2.9699927844 O 3.1612968587 2.7771085756 -2.6017451671 H 3.8707984996 3.4396544770 -2.4097653513 H 2.3860694944 3.0414642799 -2.0600571035 O 5.0794427117 0.9483218150 -3.5079116525 H 5.3520033900 1.1360219674 -4.4446463355 H 5.8613771650 1.0490455107 -2.9241203724 O 1.6783919931 0.5976357062 -2.2213903282 H 0.7577972300 0.6842616082 -2.5322913873 H -16.1294785638 -0.5310096275 19.0237175366 O 3.1710729161 -1.0896641422 -3.6078332110 H 3.7731346959 -1.8300762443 -3.8533523602 H 2.3296434914 -1.4620320546 -3.2698106916 O 2.7912887756 1.3315409201 -4.8465420244 H 2.5416345671 0.7505226011 -5.6011168023 H 2.4607389670 2.2357681397 -5.0345197767 O 3.9457893501 0.3820600251 -1.1363104695 H 4.4428664278 -0.4016867394 -0.8116363037 H 3.0790986031 0.4137774782 -0.6478584427 N -16.0603078084 0.4801268669 19.3863197329 H -15.1251485440 0.8212899856 19.1047366678 H -16.8128479760 1.0497250284 18.9259734337 H -16.2716282417 0.5217146767 20.4270332639 23 # ORCA AIMD Position Step 1597, t=1597.00 fs, E_Pot=-756.29854460 Hartree Al 3.2280209562 0.8013354155 -2.9729280120 O 3.1646227058 2.7795970856 -2.6049585471 H 3.8784665786 3.4400142776 -2.4165519835 H 2.3992960006 3.0414985269 -2.0611324264 O 5.0841112753 0.9466613969 -3.5107283053 H 5.3495603014 1.1386324513 -4.4468882052 H 5.8687598928 1.0551239503 -2.9284822277 O 1.6866916744 0.5989577630 -2.2238922425 H 0.7655394590 0.6860629424 -2.5385344259 H -16.1042392994 -0.5281363671 19.0319816807 O 3.1760883437 -1.0883338768 -3.6095724823 H 3.7759335767 -1.8261621085 -3.8627687464 H 2.3316817247 -1.4610500406 -3.2713283957 O 2.7947411230 1.3309209830 -4.8467032283 H 2.5500386402 0.7519837239 -5.6005561181 H 2.4688010973 2.2372001957 -5.0301653696 O 3.9492791029 0.3801855038 -1.1391083329 H 4.4402915048 -0.3994720539 -0.8157487201 H 3.0781111002 0.4135418440 -0.6617086349 N -16.0460365239 0.4786913081 19.4071498649 H -15.1072087040 0.8372534842 19.1216775724 H -16.7944303164 1.0428043241 18.9267824727 H -16.2566224981 0.5243614958 20.4430379660 23 # ORCA AIMD Position Step 1598, t=1598.00 fs, E_Pot=-756.29907257 Hartree Al 3.2337860253 0.8007450734 -2.9758542937 O 3.1684256239 2.7821258866 -2.6082617683 H 3.8844271186 3.4381138365 -2.4245605803 H 2.4082673220 3.0417123123 -2.0599391354 O 5.0888791331 0.9450891444 -3.5138159434 H 5.3469756388 1.1407708729 -4.4452650649 H 5.8762704237 1.0609279996 -2.9332110893 O 1.6946282040 0.6002634378 -2.2264317306 H 0.7757477047 0.6879246959 -2.5430750997 H -16.0798478744 -0.5150524315 19.0466809047 O 3.1811778699 -1.0869262063 -3.6113067333 H 3.7786217779 -1.8211320644 -3.8720196725 H 2.3329625982 -1.4613496879 -3.2725738301 O 2.7983506132 1.3302939686 -4.8467822067 H 2.5576040278 0.7530377170 -5.5998103044 H 2.4762463375 2.2393248866 -5.0265673858 O 3.9525793371 0.3785743466 -1.1421529499 H 4.4386075638 -0.3990574955 -0.8187013125 H 3.0781767290 0.4117566204 -0.6746434221 N -16.0322481958 0.4766660816 19.4275721569 H -15.0908158176 0.8547362894 19.1430389355 H -16.7721365772 1.0337109470 18.9285049813 H -16.2364251399 0.5256377885 20.4533668755 23 # ORCA AIMD Position Step 1599, t=1599.00 fs, E_Pot=-756.29948958 Hartree Al 3.2395810175 0.8001201620 -2.9787744844 O 3.1727209142 2.7846200831 -2.6117093763 H 3.8892003641 3.4346821203 -2.4335097458 H 2.4122830856 3.0424595535 -2.0558938214 O 5.0937506430 0.9435917045 -3.5170079050 H 5.3449794893 1.1428691348 -4.4420376889 H 5.8831806922 1.0663000480 -2.9387672549 O 1.7022029870 0.6015438734 -2.2289828144 H 0.7877284547 0.6899094612 -2.5460407112 H -16.0562289392 -0.4956100207 19.0671342070 O 3.1862099969 -1.0854399047 -3.6129870771 H 3.7817176541 -1.8157650447 -3.8812918203 H 2.3350519336 -1.4623247471 -3.2741695052 O 2.8021371746 1.3297190312 -4.8467179835 H 2.5639581430 0.7531871781 -5.5998364440 H 2.4830748891 2.2418051733 -5.0238769482 O 3.9556716711 0.3773233201 -1.1455094511 H 4.4387697715 -0.4019406816 -0.8198669502 H 3.0785887487 0.4084083873 -0.6860776301 N -16.0186063207 0.4744123541 19.4472655483 H -15.0784179647 0.8720661296 19.1695633592 H -16.7468658659 1.0228928516 18.9320467514 H -16.2125531034 0.5256036567 20.4613779822 23 # ORCA AIMD Position Step 1600, t=1600.00 fs, E_Pot=-756.29911803 Hartree Al 3.2454142457 0.7994674695 -2.9816877592 O 3.1773357822 2.7870042957 -2.6152717100 H 3.8940044626 3.4311521737 -2.4428818406 H 2.4129420882 3.0433798348 -2.0500013628 O 5.0987045025 0.9421419358 -3.5201082531 H 5.3444129186 1.1455324913 -4.4402325948 H 5.8890678001 1.0711174793 -2.9453160465 O 1.7094919606 0.6027857566 -2.2315000605 H 0.7997139424 0.6921709436 -2.5479407708 H -16.0332058813 -0.4766715870 19.0912416937 O 3.1910715345 -1.0838732708 -3.6145716723 H 3.7857237974 -1.8107919246 -3.8907885319 H 2.3392638365 -1.4634397368 -3.2766303446 O 2.8061013977 1.3292485937 -4.8464911846 H 2.5689239324 0.7523264036 -5.6010428984 H 2.4894127953 2.2440030697 -5.0221415351 O 3.9586011037 0.3764161812 -1.1491856778 H 4.4407046354 -0.4078996325 -0.8193771275 H 3.0787219196 0.4035544200 -0.6955906438 N -16.0047859817 0.4724126031 19.4660282827 H -15.0709505016 0.8879938256 19.2012487740 H -16.7204918576 1.0115319309 18.9376865517 H -16.1869690684 0.5244861009 20.4716010920 23 # ORCA AIMD Position Step 1601, t=1601.00 fs, E_Pot=-756.29841358 Hartree Al 3.2512964149 0.7987958369 -2.9845936866 O 3.1820069853 2.7892221709 -2.6188615273 H 3.9001202216 3.4290510774 -2.4521031640 H 2.4132490204 3.0437117000 -2.0442734796 O 5.1037062135 0.9407144031 -3.5229948804 H 5.3458444123 1.1492364328 -4.4421652168 H 5.8940502547 1.0753398841 -2.9525834303 O 1.7165955994 0.6039746495 -2.2339308259 H 0.8096006099 0.6948933192 -2.5494312198 H -16.0104088418 -0.4662096184 19.1161723272 O 3.1957231945 -1.0822299679 -3.6160483679 H 3.7908364658 -1.8065263917 -3.9005906390 H 2.3460888848 -1.4644953583 -3.2801529422 O 2.8102290615 1.3289008188 -4.8461333521 H 2.5725768577 0.7508686715 -5.6030929396 H 2.4954090973 2.2452900492 -5.0213501908 O 3.9614516108 0.3757311368 -1.1531274585 H 4.4433936182 -0.4150993074 -0.8180886312 H 3.0783485751 0.3973036597 -0.7030711645 N -15.9905626430 0.4711459877 19.4838707668 H -15.0674431602 0.9019798042 19.2372806547 H -16.6954536720 1.0012044267 18.9451951515 H -16.1616211520 0.5225613095 20.4878545799 23 # ORCA AIMD Position Step 1602, t=1602.00 fs, E_Pot=-756.29841397 Hartree Al 3.2572323641 0.7981146699 -2.9874885951 O 3.1865166571 2.7912484867 -2.6223870552 H 3.9082121359 3.4293588544 -2.4607369603 H 2.4161247302 3.0427640171 -2.0406700666 O 5.1087277842 0.9393036633 -3.5256885481 H 5.3492876621 1.1540426480 -4.4482227396 H 5.8987060985 1.0790077787 -2.9599556655 O 1.7235725134 0.6051023217 -2.2362427854 H 0.8161178081 0.6981826626 -2.5509084522 H -15.9872528961 -0.4698111038 19.1397293514 O 3.2002162636 -1.0805232050 -3.6174438487 H 3.7968489885 -1.8027437226 -3.9105910158 H 2.3550104687 -1.4657029106 -3.2845311842 O 2.8144998493 1.3286543810 -4.8457139617 H 2.5751758507 0.7495688256 -5.6051060251 H 2.5011416685 2.2453187433 -5.0214725887 O 3.9643019753 0.3751033353 -1.1572392094 H 4.4455146449 -0.4210904142 -0.8171706316 H 3.0776901967 0.3898294375 -0.7087735385 N -15.9758779228 0.4708773870 19.5010114473 H -15.0652265483 0.9142639630 19.2761720118 H -16.6741419524 0.9933748811 18.9541287238 H -16.1380503051 0.5200285533 20.5113927360 23 # ORCA AIMD Position Step 1603, t=1603.00 fs, E_Pot=-756.29898039 Hartree Al 3.2632242606 0.7974350940 -2.9903671154 O 3.1907961964 2.7930950307 -2.6257941946 H 3.9177902406 3.4320095020 -2.4686126563 H 2.4232117309 3.0402912455 -2.0402442988 O 5.1137619342 0.9379322376 -3.5283494091 H 5.3541894288 1.1595201993 -4.4566684069 H 5.9038053798 1.0822025460 -2.9666893013 O 1.7303870083 0.6061681910 -2.2384297774 H 0.8194238134 0.7020081263 -2.5523115637 H -15.9630764215 -0.4870228642 19.1617491287 O 3.2046686905 -1.0787724235 -3.6188141715 H 3.8032523431 -1.7988192248 -3.9205153430 H 2.3647161752 -1.4676033131 -3.2892504139 O 2.8188947929 1.3284619062 -4.8453104716 H 2.5770305201 0.7491710231 -5.6060987751 H 2.5065737232 2.2441590893 -5.0224744663 O 3.9671793369 0.3743961852 -1.1614173950 H 4.4461598814 -0.4239496696 -0.8176212847 H 3.0773721986 0.3813974273 -0.7132399501 N -15.9608563478 0.4714569940 19.5177566855 H -15.0606843606 0.9256603930 19.3160658340 H -16.6581312409 0.9888019085 18.9642988091 H -16.1172351331 0.5169437809 20.5401603757 23 # ORCA AIMD Position Step 1604, t=1604.00 fs, E_Pot=-756.29911084 Hartree Al 3.2692670725 0.7967682092 -2.9932214996 O 3.1949482880 2.7947976954 -2.6290926343 H 3.9273814782 3.4360154950 -2.4758150000 H 2.4343704016 3.0365985262 -2.0427419118 O 5.1188298438 0.9366413178 -3.5311946398 H 5.3597079887 1.1649558598 -4.4646322965 H 5.9099051437 1.0849842635 -2.9722251673 O 1.7369200531 0.6071805318 -2.2405152783 H 0.8210866385 0.7062013529 -2.5531265098 H -15.9373706967 -0.5115568357 19.1839358707 O 3.2092156047 -1.0769975583 -3.6202228961 H 3.8094937928 -1.7940488191 -3.9300604292 H 2.3736416128 -1.4708258232 -3.2936955359 O 2.8234040977 1.3282738754 -4.8449807250 H 2.5783646370 0.7500615612 -5.6054362171 H 2.5115719162 2.2422731897 -5.0243138022 O 3.9700528723 0.3735482501 -1.1655815084 H 4.4452767809 -0.4230370086 -0.8199261484 H 3.0780868929 0.3723647860 -0.7171377038 N -15.9457256690 0.4723889224 19.5343778190 H -15.0505374463 0.9370915293 19.3551964833 H -16.6476433122 0.9871977874 18.9760847303 H -16.0996909624 0.5132771967 20.5699299555 23 # ORCA AIMD Position Step 1605, t=1605.00 fs, E_Pot=-756.29860536 Hartree Al 3.2753521609 0.7961227844 -2.9960448353 O 3.1992034114 2.7963857291 -2.6323644053 H 3.9352156130 3.4400467003 -2.4825432035 H 2.4477394979 3.0324812669 -2.0466423721 O 5.1239814193 0.9354746120 -3.5343946553 H 5.3650980978 1.1696810947 -4.4695798996 H 5.9170300156 1.0873197698 -2.9764110908 O 1.7430307822 0.6081525491 -2.2425351918 H 0.8231950336 0.7105396111 -2.5526941514 H -15.9099548574 -0.5349656318 19.2084392364 O 3.2139490858 -1.0752158713 -3.6217155374 H 3.8152561873 -1.7879929529 -3.9390278587 H 2.3807173292 -1.4757434742 -3.2974407935 O 2.8280317176 1.3280640462 -4.8447461290 H 2.5792330842 0.7520682588 -5.6031045785 H 2.5159781679 2.2403059328 -5.0269138303 O 3.9728486994 0.3725870676 -1.1696971943 H 4.4437785242 -0.4192188327 -0.8239367134 H 3.0802730214 0.3631668759 -0.7210547797 N -15.9306692740 0.4731344749 19.5510591591 H -15.0334133129 0.9488501168 19.3923145965 H -16.6414864197 0.9873245055 18.9904506922 H -16.0856416391 0.5090128262 20.5962421787 23 # ORCA AIMD Position Step 1606, t=1606.00 fs, E_Pot=-756.29814145 Hartree Al 3.2814693476 0.7955057458 -2.9988314460 O 3.2038241175 2.7978555320 -2.6357397366 H 3.9400148804 3.4431008436 -2.4889624560 H 2.4604820129 3.0289545631 -2.0497059440 O 5.1292831736 0.9344620747 -3.5380042014 H 5.3699791822 1.1733496319 -4.4703912236 H 5.9246119920 1.0890660808 -2.9795302983 O 1.7486240422 0.6090954163 -2.2445159391 H 0.8272743457 0.7148582016 -2.5505686625 H -15.8809795773 -0.5502974182 19.2366217887 O 3.2188748660 -1.0734446553 -3.6233001456 H 3.8206194451 -1.7806755990 -3.9474265678 H 2.3859040442 -1.4822209557 -3.3004577237 O 2.8327908447 1.3278446964 -4.8445935119 H 2.5795155505 0.7544952582 -5.5996959473 H 2.5197024142 2.2388025952 -5.0301277026 O 3.9754787522 0.3716093319 -1.1737792669 H 4.4432794460 -0.4145013708 -0.8289937238 H 3.0839132967 0.3542618130 -0.7253435430 N -15.9157192873 0.4733653514 19.5678948956 H -15.0106250170 0.9601780535 19.4268199831 H -16.6375818700 0.9874864731 19.0085421944 H -16.0751583324 0.5042125681 20.6159985500 23 # ORCA AIMD Position Step 1607, t=1607.00 fs, E_Pot=-756.29834847 Hartree Al 3.2876034608 0.7949231189 -3.0015744524 O 3.2089872206 2.7991670366 -2.6393390610 H 3.9415302516 3.4449622963 -2.4951015773 H 2.4700824618 3.0268267423 -2.0499766521 O 5.1347934089 0.9336100844 -3.5419469792 H 5.3744332114 1.1760608869 -4.4677626310 H 5.9317350248 1.0900113758 -2.9821168537 O 1.7536908132 0.6100132433 -2.2464613667 H 0.8336081969 0.7191224379 -2.5467288838 H -15.8508340400 -0.5537998341 19.2686220538 O 3.2239112980 -1.0717040984 -3.6249469795 H 3.8260391899 -1.7725727966 -3.9554711450 H 2.3901825026 -1.4896009008 -3.3031060027 O 2.8376929103 1.3276648955 -4.8444939647 H 2.5789923674 0.7563683063 -5.5961274349 H 2.5227858460 2.2379907066 -5.0337168612 O 3.9778781928 0.3707308870 -1.1778718120 H 4.4455240451 -0.4111625564 -0.8342728498 H 3.0884886183 0.3460652669 -0.7300534271 N -15.9007572942 0.4730255670 19.5849069518 H -14.9855504982 0.9695196361 19.4585683194 H -16.6337248347 0.9861046698 19.0311397209 H -16.0682374241 0.4990350223 20.6282254474 23 # ORCA AIMD Position Step 1608, t=1608.00 fs, E_Pot=-756.29913293 Hartree Al 3.2937339077 0.7943809063 -3.0042654388 O 3.2146875834 2.8002610777 -2.6432056207 H 3.9406693854 3.4463262391 -2.5008296043 H 2.4756997164 3.0262859662 -2.0468531737 O 5.1405361880 0.9328974633 -3.5460472881 H 5.3789469298 1.1783375233 -4.4639692657 H 5.9375577084 1.0899645489 -2.9846643664 O 1.7583128776 0.6109004050 -2.2483485364 H 0.8410710132 0.7234567557 -2.5416087403 H -15.8200003457 -0.5453553277 19.3033729485 O 3.2289308015 -1.0700164729 -3.6266052901 H 3.8321510749 -1.7643896366 -3.9634941028 H 2.3950395438 -1.4969570763 -3.3059363209 O 2.8427364292 1.3275903827 -4.8444304745 H 2.5774745495 0.7568133722 -5.5931886324 H 2.5254069620 2.2377203027 -5.0373647461 O 3.9800416342 0.3700210120 -1.1820137379 H 4.4516535389 -0.4106236335 -0.8392508210 H 3.0931156302 0.3388719833 -0.7349641636 N -15.8855925184 0.4722821930 19.6020698571 H -14.9621503223 0.9752549795 19.4876163427 H -16.6282131581 0.9821157075 19.0582467811 H -16.0648434316 0.4937254264 20.6342173932 23 # ORCA AIMD Position Step 1609, t=1609.00 fs, E_Pot=-756.29971787 Hartree Al 3.2998323324 0.7938855670 -3.0068930982 O 3.2207322975 2.8010848264 -2.6472771596 H 3.9391455306 3.4485171659 -2.5059094541 H 2.4786266691 3.0267859686 -2.0414988864 O 5.1464909591 0.9322838589 -3.5501048499 H 5.3841893487 1.1809046746 -4.4619381129 H 5.9417137140 1.0888383759 -2.9873663431 O 1.7626289654 0.6117458945 -2.2501424548 H 0.8477438478 0.7280775481 -2.5358912471 H -15.7888970708 -0.5285492558 19.3387417275 O 3.2338269347 -1.0684055981 -3.6282336429 H 3.8394613255 -1.7567166001 -3.9717663704 H 2.4017150470 -1.5034634194 -3.3093989751 O 2.8479012652 1.3276721189 -4.8444233127 H 2.5749621846 0.7554356514 -5.5910970687 H 2.5278276644 2.2375865953 -5.0407229576 O 3.9820401295 0.3694530043 -1.1862089398 H 4.4616428548 -0.4126296639 -0.8440483864 H 3.0968547872 0.3328193136 -0.7397329188 N -15.8700483030 0.4714561607 19.6193534627 H -14.9434161397 0.9764898218 19.5140517620 H -16.6203161060 0.9752394300 19.0888334981 H -16.0649147021 0.4885872585 20.6372682738 23 # ORCA AIMD Position Step 1610, t=1610.00 fs, E_Pot=-756.29955454 Hartree Al 3.3058719012 0.7934436652 -3.0094457010 O 3.2268420857 2.8016130081 -2.6514215180 H 3.9387413100 3.4528883466 -2.5101313715 H 2.4814644137 3.0273354390 -2.0361813409 O 5.1526063717 0.9317285107 -3.5539886555 H 5.3906813708 1.1843451419 -4.4638726657 H 5.9444557571 1.0866863969 -2.9900405551 O 1.7667756102 0.6125390497 -2.2518132638 H 0.8518209660 0.7332047063 -2.5301985540 H -15.7576996123 -0.5101353925 19.3718773647 O 3.2385652451 -1.0668946087 -3.6298216214 H 3.8481052065 -1.7497368271 -3.9803710552 H 2.4106815341 -1.5087118644 -3.3136498474 O 2.8531538884 1.3279239673 -4.8445347515 H 2.5716892600 0.7524532968 -5.5893522760 H 2.5303036388 2.2371495092 -5.0434840464 O 3.9839951139 0.3689127337 -1.1904221191 H 4.4743370132 -0.4153742022 -0.8493675604 H 3.0990952070 0.3278710321 -0.7440907147 N -15.8540191146 0.4709599564 19.6367722005 H -14.9305720012 0.9734681207 19.5379916750 H -16.6103458626 0.9659556937 19.1209302740 H -16.0683165749 0.4839209074 20.6417450004 23 # ORCA AIMD Position Step 1611, t=1611.00 fs, E_Pot=-756.29909070 Hartree Al 3.3118305180 0.7930627238 -3.0119138390 O 3.2327991059 2.8018682624 -2.6554989072 H 3.9404044537 3.4600263811 -2.5134727916 H 2.4867078895 3.0269656609 -2.0331390273 O 5.1588258174 0.9312115596 -3.5577092081 H 5.3985055157 1.1887645605 -4.4700703193 H 5.9466037323 1.0836930625 -2.9921861686 O 1.7708212560 0.6132773045 -2.2533529008 H 0.8526335805 0.7389315730 -2.5247978006 H -15.7263545351 -0.4980243273 19.3999345370 O 3.2432038338 -1.0655019816 -3.6313994003 H 3.8577585158 -1.7431447266 -3.9891342519 H 2.4214335454 -1.5128494128 -3.3184761554 O 2.8584582765 1.3283178650 -4.8448509044 H 2.5680657302 0.7485425386 -5.5869669976 H 2.5329964182 2.2361673783 -5.0454396313 O 3.9860260148 0.3682580042 -1.1945977571 H 4.4880450488 -0.4164944293 -0.8560648031 H 3.0998051779 0.3238633263 -0.7479922839 N -15.8375163171 0.4711637578 19.6544374494 H -14.9227553582 0.9676993857 19.5595828050 H -16.5994423447 0.9553083814 19.1519445613 H -16.0746332826 0.4799390092 20.6514319995 23 # ORCA AIMD Position Step 1612, t=1612.00 fs, E_Pot=-756.29908258 Hartree Al 3.3176896985 0.7927502461 -3.0142895757 O 3.2385412829 2.8019265261 -2.6594129723 H 3.9438164484 3.4693314796 -2.5161828472 H 2.4956440332 3.0250776049 -2.0336553846 O 5.1651095890 0.9307435765 -3.5614109810 H 5.4072662053 1.1937161492 -4.4787608989 H 5.9491841478 1.0801010812 -2.9932421561 O 1.7747384371 0.6139704423 -2.2547806433 H 0.8510732147 0.7451540130 -2.5195014392 H -15.6948951157 -0.4975887912 19.4211444811 O 3.2478696386 -1.0642346606 -3.6330273267 H 3.8677931527 -1.7363414761 -3.9977029398 H 2.4326832250 -1.5164957883 -3.3233721590 O 2.8637872233 1.3287989367 -4.8454499255 H 2.5645158954 0.7444803438 -5.5829428072 H 2.5359251850 2.2347163786 -5.0465116909 O 3.9882017279 0.3673851561 -1.1986863525 H 4.5012677818 -0.4141816146 -0.8646832310 H 3.0995497418 0.3205666399 -0.7516560451 N -15.8206978413 0.4721734798 19.6725525117 H -14.9172025473 0.9617923797 19.5789996292 H -16.5890369222 0.9445266661 19.1791936443 H -16.0828797492 0.4767027831 20.6678906627 23 # ORCA AIMD Position Step 1613, t=1613.00 fs, E_Pot=-756.29938255 Hartree Al 3.3234313325 0.7925126031 -3.0165662091 O 3.2441713967 2.8018940925 -2.6631383644 H 3.9476689239 3.4792311013 -2.5187312993 H 2.5078764062 3.0215922002 -2.0376287686 O 5.1714456442 0.9303566058 -3.5652885699 H 5.4163270433 1.1984446725 -4.4870848868 H 5.9529667960 1.0761171946 -2.9929040367 O 1.7784322533 0.6146377955 -2.2561322436 H 0.8491155072 0.7516120407 -2.5138373130 H -15.6638971153 -0.5083554802 19.4356456884 O 3.2527040674 -1.0630848738 -3.6347711704 H 3.8775566408 -1.7287627292 -4.0057044416 H 2.4428997757 -1.5204591355 -3.3277451772 O 2.8691299745 1.3293094752 -4.8463731023 H 2.5613059779 0.7407895256 -5.5767231624 H 2.5389735074 2.2331651736 -5.0467484929 O 3.9905199341 0.3662727247 -1.2026662242 H 4.5132355733 -0.4079106078 -0.8751626596 H 3.0992523237 0.3177288695 -0.7554599148 N -15.8038535985 0.4736694932 19.6913365207 H -14.9100754902 0.9588860279 19.5964530331 H -16.5800626717 0.9345228228 19.2005867302 H -16.0913517418 0.4741290676 20.6898228364 23 # ORCA AIMD Position Step 1614, t=1614.00 fs, E_Pot=-756.29940798 Hartree Al 3.3290375071 0.7923547166 -3.0187386309 O 3.2499021361 2.8018639576 -2.6667278312 H 3.9504355800 3.4878943098 -2.5216496334 H 2.5214351522 3.0169193277 -2.0436212845 O 5.1778520815 0.9300848056 -3.5694837530 H 5.4251508224 1.2022716324 -4.4925003783 H 5.9581008645 1.0718370822 -2.9913593771 O 1.7818068712 0.6153003224 -2.2574425107 H 0.8487832121 0.7580240406 -2.5073489147 H -15.6345143971 -0.5244634522 19.4452883746 O 3.2578003526 -1.0620352269 -3.6366738282 H 3.8866611366 -1.7201828510 -4.0129230093 H 2.4510272955 -1.5253352224 -3.3311873489 O 2.8744964613 1.3298127026 -4.8476110026 H 2.5584261558 0.7375256573 -5.5684369405 H 2.5419501012 2.2320068928 -5.0462871797 O 3.9929151835 0.3649923310 -1.2065581601 H 4.5241384528 -0.3986294403 -0.8867896294 H 3.0998387120 0.3150891155 -0.7597615044 N -15.7873154144 0.4750386088 19.7109294959 H -14.8981037804 0.9616034370 19.6122626439 H -16.5722585331 0.9254856936 19.2152112430 H -16.0978689130 0.4720667046 20.7139595924 23 # ORCA AIMD Position Step 1615, t=1615.00 fs, E_Pot=-756.29918282 Hartree Al 3.3344919010 0.7922799415 -3.0208043411 O 3.2559635150 2.8018784290 -2.6702894827 H 3.9511797919 3.4940288906 -2.5253520970 H 2.5334917527 3.0117433945 -2.0494279120 O 5.1843674234 0.9299465220 -3.5740193688 H 5.4335506433 1.2048952787 -4.4938405991 H 5.9640530914 1.0672321952 -2.9893071579 O 1.7848288510 0.6159724594 -2.2587312698 H 0.8511735012 0.7642258921 -2.4998484226 H -15.6079884140 -0.5383807843 19.4526168789 O 3.2631619624 -1.0610694148 -3.6387371009 H 3.8951416160 -1.7108606011 -4.0193995019 H 2.4570278812 -1.5311761988 -3.3336797518 O 2.8799143836 1.3303071411 -4.8491097180 H 2.5555839042 0.7342848716 -5.5588544890 H 2.5446758561 2.2316230450 -5.0452976851 O 3.9952919240 0.3636861820 -1.2104258820 H 4.5349799402 -0.3884045551 -0.8983799796 H 3.1018865051 0.3123750625 -0.7647141022 N -15.7713176447 0.4757216845 19.7313318544 H -14.8805038997 0.9708924411 19.6269789460 H -16.5640231340 0.9168403136 19.2235157865 H -16.1003214043 0.4703806074 20.7367471941 23 # ORCA AIMD Position Step 1616, t=1616.00 fs, E_Pot=-756.29914856 Hartree Al 3.3397767411 0.7922899844 -3.0227626316 O 3.2625002861 2.8019203237 -2.6739313713 H 3.9499893193 3.4973694034 -2.5300154383 H 2.5415629009 3.0066651757 -2.0530825396 O 5.1910256436 0.9299326142 -3.5787912444 H 5.4417772606 1.2065185175 -4.4917104466 H 5.9699352048 1.0622101928 -2.9876916773 O 1.7875552660 0.6166577176 -2.2600000485 H 0.8560335321 0.7702471514 -2.4914958657 H -15.5851393652 -0.5442103905 19.4599563665 O 3.2687055731 -1.0601796981 -3.6409232223 H 3.9034025578 -1.7014566118 -4.0254067364 H 2.4618870142 -1.5374553581 -3.3355927759 O 2.8854182130 1.3308240785 -4.8507936049 H 2.5523118408 0.7304323344 -5.5490738675 H 2.5470549070 2.2320976663 -5.0439384055 O 3.9975715540 0.3625138308 -1.2143571091 H 4.5470458675 -0.3795662782 -0.9086565475 H 3.1054281164 0.3092943044 -0.7701691982 N -15.7559055259 0.4754526211 19.7523911086 H -14.8596205470 0.9856157538 19.6414310641 H -16.5530173560 0.9076151450 19.2269857173 H -16.0972120468 0.4689792561 20.7557176158 23 # ORCA AIMD Position Step 1617, t=1617.00 fs, E_Pot=-756.29956512 Hartree Al 3.3448737846 0.7923868373 -3.0246142402 O 3.2694902238 2.8019283525 -2.6776952545 H 3.9479720944 3.4987497530 -2.5355406470 H 2.5447801972 3.0018633056 -2.0539374049 O 5.1978295749 0.9300044264 -3.5836052685 H 5.4504462289 1.2077921206 -4.4882437908 H 5.9749649436 1.0567013974 -2.9873374583 O 1.7901217335 0.6173476322 -2.2612336648 H 0.8618565761 0.7763100282 -2.4827491982 H -15.5661238475 -0.5391508433 19.4689448256 O 3.2743044034 -1.0593667899 -3.6431746262 H 3.9119940865 -1.6927839976 -4.0313146303 H 2.4671096597 -1.5433373610 -3.3374979988 O 2.8910328929 1.3314074731 -4.8525950289 H 2.5481717029 0.7254760420 -5.5400626814 H 2.5491034943 2.2331563078 -5.0423349528 O 3.9997407999 0.3615828856 -1.2184318664 H 4.5611032571 -0.3736037024 -0.9167162046 H 3.1099776298 0.3055376469 -0.7756871306 N -15.7409546508 0.4742832272 19.7738262397 H -14.8397277516 1.0031740282 19.6566078279 H -16.5370835244 0.8969473388 19.2275808242 H -16.0879925423 0.4678034111 20.7701942975 23 # ORCA AIMD Position Step 1618, t=1618.00 fs, E_Pot=-756.30025114 Hartree Al 3.3497681397 0.7925741020 -3.0263622759 O 3.2767366942 2.8018226439 -2.6815270029 H 3.9468540926 3.4997792659 -2.5416089595 H 2.5443910216 2.9970093177 -2.0530722921 O 5.2047390365 0.9301051989 -3.5882522956 H 5.4603058698 1.2095685622 -4.4862254986 H 5.9788601581 1.0507185450 -2.9886287168 O 1.7926943030 0.6180253937 -2.2624090763 H 0.8665270469 0.7827486508 -2.4741739138 H -15.5503543269 -0.5238451679 19.4803254594 O 3.2798500396 -1.0586358367 -3.6454419116 H 3.9213024504 -1.6854693181 -4.0374020956 H 2.4740202577 -1.5480928755 -3.3399062323 O 2.8967623327 1.3320852349 -4.8544809578 H 2.5429542607 0.7194157686 -5.5322315818 H 2.5509140919 2.2342703308 -5.0405836988 O 4.0018768227 0.3608992992 -1.2226932546 H 4.5767804943 -0.3703903374 -0.9223561608 H 3.1147452644 0.3008011063 -0.7806616097 N -15.7262609176 0.4725022324 19.7952841048 H -14.8250478704 1.0206235382 19.6734319549 H -16.5149971638 0.8844575013 19.2272063689 H -16.0731707499 0.4668087893 20.7814115760 23 # ORCA AIMD Position Step 1619, t=1619.00 fs, E_Pot=-756.30073096 Hartree Al 3.3544440712 0.7928559926 -3.0280102183 O 3.2839624123 2.8015359796 -2.6853091401 H 3.9482482431 3.5021110141 -2.5478217803 H 2.5430240857 2.9915226209 -2.0526476750 O 5.2116837439 0.9301842155 -3.5926023417 H 5.4718711949 1.2124898463 -4.4877395443 H 5.9820145800 1.0443813426 -2.9913736576 O 1.7953985133 0.6186802311 -2.2635148068 H 0.8685647885 0.7897953579 -2.4661658678 H -15.5364908776 -0.5023333466 19.4938389419 O 3.2853067208 -1.0579922524 -3.6477096319 H 3.9312945114 -1.6796991889 -4.0436897640 H 2.4831758126 -1.5514339851 -3.3430406890 O 2.9025873746 1.3328469619 -4.8564606701 H 2.5367994765 0.7128695692 -5.5253160854 H 2.5525812320 2.2348973588 -5.0387836736 O 4.0041274044 0.3603753932 -1.2271372190 H 4.5926038572 -0.3683619367 -0.9260211206 H 3.1189448696 0.2948395526 -0.7845431558 N -15.7116285925 0.4705461285 19.8164171393 H -14.8181260088 1.0356652393 19.6925431420 H -16.4869342191 0.8704641876 19.2273091572 H -16.0542098345 0.4659530507 20.7922173625 23 # ORCA AIMD Position Step 1620, t=1620.00 fs, E_Pot=-756.30067560 Hartree Al 3.3588939937 0.7932381936 -3.0295649412 O 3.2909477547 2.8010456912 -2.6889217375 H 3.9528115362 3.5065516443 -2.5538901662 H 2.5433587884 2.9849526612 -2.0547631912 O 5.2185937324 0.9302212035 -3.5966720698 H 5.4851083984 1.2166336952 -4.4930375106 H 5.9853758583 1.0378773037 -2.9948946373 O 1.7982628707 0.6193149644 -2.2645562547 H 0.8678889096 0.7974458893 -2.4587991797 H -15.5225538687 -0.4812994010 19.5083131061 O 3.2907272299 -1.0574351404 -3.6500030731 H 3.9414838133 -1.6751715316 -4.0499129370 H 2.4941733898 -1.5536587879 -3.3467656102 O 2.9084759142 1.3336437341 -4.8585717015 H 2.5301208535 0.7068713957 -5.5185820132 H 2.5541399610 2.2346838043 -5.0370476692 O 4.0066394410 0.3598840819 -1.2317232304 H 4.6067055042 -0.3654320716 -0.9284538408 H 3.1222180319 0.2875229401 -0.7870726046 N -15.6969307498 0.4689070462 19.8369809152 H -14.8191407719 1.0472034902 19.7141811881 H -16.4545094610 0.8559588720 19.2286557192 H -16.0331355264 0.4651874602 20.8060794949 23 # ORCA AIMD Position Step 1621, t=1621.00 fs, E_Pot=-756.30031325 Hartree Al 3.3631146817 0.7937262570 -3.0310347177 O 3.2976241077 2.8003882595 -2.6922933152 H 3.9598879427 3.5126091850 -2.5597420998 H 2.5470264160 2.9772220181 -2.0605465402 O 5.2254279043 0.9302344318 -3.6006126213 H 5.4993926845 1.2214584247 -4.5004243338 H 5.9900508769 1.0313891362 -2.9983502032 O 1.8012178067 0.6199500095 -2.2655580130 H 0.8659581490 0.8054122953 -2.4518274753 H -15.5063067281 -0.4680960279 19.5221938766 O 3.2962304206 -1.0569502660 -3.6523773892 H 3.9511544714 -1.6713082490 -4.0556539042 H 2.5058132300 -1.5555534323 -3.3506391605 O 2.9143995577 1.3344070610 -4.8608539919 H 2.5233950664 0.7024483459 -5.5112601512 H 2.5555283671 2.2335973858 -5.0355049168 O 4.0094946568 0.3593205911 -1.2363927405 H 4.6176873247 -0.3600237114 -0.9302870804 H 3.1248021927 0.2788880343 -0.7884163050 N -15.6821467931 0.4679886195 19.8569097093 H -14.8258279530 1.0555806028 19.7381609643 H -16.4204975411 0.8424101090 19.2312994982 H -16.0119368817 0.4644446310 20.8256254749 23 # ORCA AIMD Position Step 1622, t=1622.00 fs, E_Pot=-756.30008868 Hartree Al 3.3671090330 0.7943244571 -3.0324296183 O 3.3040863101 2.7996382928 -2.6954279743 H 3.9678275777 3.5187447969 -2.5654818878 H 2.5540636029 2.9687142079 -2.0697414120 O 5.2321901449 0.9302672521 -3.6046201252 H 5.5137698381 1.2260906023 -4.5072385557 H 5.9967679133 1.0250261889 -3.0011669890 O 1.8041475013 0.6206146173 -2.2665495122 H 0.8648986858 0.8132579152 -2.4449033780 H -15.4859878618 -0.4673019815 19.5346750040 O 3.3019454564 -1.0565100224 -3.6548910868 H 3.9596919121 -1.6675748565 -4.0605424852 H 2.5166395459 -1.5580555957 -3.3541196179 O 2.9203442705 1.3350759625 -4.8633246180 H 2.5169495162 0.7002131476 -5.5029548853 H 2.5566126379 2.2319029739 -5.0342818477 O 4.0126749185 0.3586422833 -1.2410889731 H 4.6252102556 -0.3517196940 -0.9317684202 H 3.1274689461 0.2691610070 -0.7891257362 N -15.6673727411 0.4678896503 19.8763083768 H -14.8338351945 1.0625387851 19.7639282064 H -16.3882173216 0.8313810851 19.2348134596 H -15.9919969012 0.4636234475 20.8512823040 23 # ORCA AIMD Position Step 1623, t=1623.00 fs, E_Pot=-756.29994063 Hartree Al 3.3708830853 0.7950348583 -3.0337610280 O 3.3105381621 2.7988627048 -2.6984076298 H 3.9747912987 3.5231850535 -2.5712510812 H 2.5629464874 2.9601937446 -2.0807903423 O 5.2389272590 0.9303649499 -3.6088315281 H 5.5273399002 1.2297402391 -4.5111761268 H 6.0054835306 1.0187844464 -3.0033464701 O 1.8069602777 0.6213343770 -2.2675533468 H 0.8664206617 0.8205981756 -2.4377927007 H -15.4609827070 -0.4780213321 19.5466499622 O 3.3079496109 -1.0560840604 -3.6575775963 H 3.9668684075 -1.6637469164 -4.0644347949 H 2.5256157863 -1.5618154233 -3.3568210751 O 2.9263133378 1.3356200165 -4.8659664168 H 2.5108248894 0.7001380384 -5.4938420825 H 2.5572534429 2.2300229287 -5.0334713348 O 4.0160740166 0.3578778105 -1.2457724461 H 4.6301487428 -0.3413808148 -0.9326822052 H 3.1311610060 0.2587298827 -0.7899311207 N -15.6527804318 0.4682870556 19.8953507918 H -14.8378390373 1.0706544216 19.7907388482 H -16.3606008285 0.8240099783 19.2388174536 H -15.9738779499 0.4626017750 20.8809337664 23 # ORCA AIMD Position Step 1624, t=1624.00 fs, E_Pot=-756.29965359 Hartree Al 3.3744411385 0.7958560930 -3.0350397422 O 3.3172053904 2.7980805585 -2.7013657460 H 3.9795538144 3.5247796930 -2.5770984648 H 2.5711852843 2.9525842843 -2.0913899928 O 5.2457091515 0.9305535015 -3.6132637970 H 5.5395817971 1.2320400651 -4.5112860793 H 6.0153982175 1.0125518669 -3.0054440380 O 1.8096409034 0.6221211996 -2.2685819008 H 0.8710638831 0.8272776423 -2.4304701814 H -15.4318815274 -0.4945721191 19.5604480678 O 3.3142286727 -1.0556541957 -3.6604278684 H 3.9729583550 -1.6600065079 -4.0674921923 H 2.5326488394 -1.5668525268 -3.3587114314 O 2.9323262802 1.3360508177 -4.8687350273 H 2.5047334187 0.7015650649 -5.4845993967 H 2.5573753102 2.2283511226 -5.0330974708 O 4.0195428525 0.3571079366 -1.2504305745 H 4.6343196421 -0.3307585115 -0.9324486658 H 3.1365518267 0.2480545858 -0.7914803731 N -15.6385194431 0.4686095550 19.9141644067 H -14.8335967190 1.0820459019 19.8179649463 H -16.3392374168 0.8205499566 19.2436073396 H -15.9575249873 0.4612636608 20.9108607605 23 # ORCA AIMD Position Step 1625, t=1625.00 fs, E_Pot=-756.29937639 Hartree Al 3.3777903515 0.7967852507 -3.0362782244 O 3.3242372894 2.7972495742 -2.7044323809 H 3.9819454356 3.5234727249 -2.5829072936 H 2.5764620237 2.9466895467 -2.0994553199 O 5.2525991430 0.9308277454 -3.6178112456 H 5.5504791642 1.2331674426 -4.5083044743 H 6.0253075394 1.0061758640 -3.0082849651 O 1.8122639696 0.6229682305 -2.2696336852 H 0.8779034718 0.8334412595 -2.4231549418 H -15.3999901453 -0.5097636209 19.5786138116 O 3.3206823505 -1.0552221738 -3.6633934587 H 3.9786330193 -1.6568544476 -4.0701174526 H 2.5386159068 -1.5725235379 -3.3601318951 O 2.9384043564 1.3364148398 -4.8715754847 H 2.4982218148 0.7034865870 -5.4761408162 H 2.5570479367 2.2270778464 -5.0330995864 O 4.0229523447 0.3564213695 -1.2550710104 H 4.6397686137 -0.3217158007 -0.9304365087 H 3.1437624080 0.2375820953 -0.7941267954 N -15.6246041066 0.4683812161 19.9327739166 H -14.8199400737 1.0969196119 19.8453273734 H -16.3240045659 0.8203059553 19.2504257512 H -15.9426639904 0.4595192936 20.9372866780 23 # ORCA AIMD Position Step 1626, t=1626.00 fs, E_Pot=-756.29930460 Hartree Al 3.3809375084 0.7978181996 -3.0374890315 O 3.3316184320 2.7962773678 -2.7076678312 H 3.9829404418 3.5204118844 -2.5883949692 H 2.5779545760 2.9429025599 -2.1041867232 O 5.2596213204 0.9311514481 -3.6222893866 H 5.5604720314 1.2337771745 -4.5043926709 H 6.0341613595 0.9995313733 -3.0125255173 O 1.8149672593 0.6238545804 -2.2707006120 H 0.8850072189 0.8394577482 -2.4162022495 H -15.3667383693 -0.5179217627 19.6028101302 O 3.3271725673 -1.0548075657 -3.6664094944 H 3.9846666154 -1.6548513601 -4.0727752230 H 2.5448827812 -1.5778285034 -3.3616140862 O 2.9445534682 1.3367687390 -4.8744491305 H 2.4909324927 0.7049910400 -5.4691969412 H 2.5564922626 2.2261441502 -5.0333391039 O 4.0262614058 0.3558579260 -1.2596998389 H 4.6478308728 -0.3152479712 -0.9263947942 H 3.1522236087 0.2276670907 -0.7978223094 N -15.6108676892 0.4674551985 19.9511082757 H -14.7993783039 1.1130399492 19.8728937022 H -16.3133883916 0.8219321688 19.2611541604 H -15.9291312170 0.4573153433 20.9576562970 23 # ORCA AIMD Position Step 1627, t=1627.00 fs, E_Pot=-756.29953184 Hartree Al 3.3838909886 0.7989505445 -3.0386855816 O 3.3391603072 2.7950534981 -2.7110346465 H 3.9842530702 3.5175222839 -2.5931844555 H 2.5768547550 2.9411258729 -2.1064425141 O 5.2667474547 0.9314713460 -3.6265093219 H 5.5702070858 1.2347313852 -4.5022781978 H 6.0415027785 0.9925650232 -3.0183233778 O 1.8178903502 0.6247563923 -2.2717749152 H 0.8903444398 0.8457303795 -2.4099512693 H -15.3333028604 -0.5162115826 19.6334051729 O 3.3335868288 -1.0544399429 -3.6694244221 H 3.9915779516 -1.6543003129 -4.0757706363 H 2.5526342866 -1.5818634888 -3.3636240168 O 2.9507492425 1.3371496733 -4.8773523045 H 2.4828696513 0.7056607659 -5.4639766341 H 2.5560406164 2.2253118150 -5.0336316066 O 4.0295451916 0.3553757264 -1.2642990195 H 4.6585133226 -0.3109195839 -0.9207502343 H 3.1608321443 0.2185293206 -0.8021735749 N -15.5970365795 0.4659951119 19.9690541762 H -14.7765154917 1.1268489785 19.9008371393 H -16.3052949709 0.8239017165 19.2775649765 H -15.9170298337 0.4546279715 20.9712455091 23 # ORCA AIMD Position Step 1628, t=1628.00 fs, E_Pot=-756.30007065 Hartree Al 3.3866631014 0.8001785541 -3.0398820766 O 3.3465908897 2.7934944843 -2.7144237444 H 3.9875471071 3.5166478371 -2.5969461872 H 2.5757283898 2.9409234413 -2.1081839411 O 5.2739093689 0.9317432348 -3.6303642346 H 5.5801448714 1.2366831082 -4.5039959359 H 6.0476576605 0.9852927057 -3.0252248289 O 1.8211037368 0.6256605535 -2.2728566074 H 0.8928554493 0.8524602315 -2.4045642108 H -15.3003346650 -0.5050184652 19.6694336588 O 3.3398860516 -1.0541489594 -3.6724226072 H 3.9993897691 -1.6550339076 -4.0790992664 H 2.5623437605 -1.5842005950 -3.3663524496 O 2.9569361913 1.3375563519 -4.8803203260 H 2.4744966695 0.7057174924 -5.4600642344 H 2.5560458124 2.2243173798 -5.0337858102 O 4.0329629593 0.3548645081 -1.2688198762 H 4.6706034859 -0.3070839662 -0.9145365751 H 3.1683337441 0.2102624518 -0.8066359081 N -15.5828475925 0.4643536093 19.9865170142 H -14.7558786722 1.1351369020 19.9292224300 H -16.2978432440 0.8249064453 19.3005875263 H -15.9067697821 0.4514611942 20.9792774124 23 # ORCA AIMD Position Step 1629, t=1629.00 fs, E_Pot=-756.30064892 Hartree Al 3.3892694443 0.8014977985 -3.0410922415 O 3.3536935561 2.7915917362 -2.7177125923 H 3.9935579323 3.5185485559 -2.5995528688 H 2.5771755316 2.9417920102 -2.1113886363 O 5.2810307914 0.9319560495 -3.6338869332 H 5.5902051652 1.2397008878 -4.5098216762 H 6.0535926656 0.9777911100 -3.0323201422 O 1.8245709616 0.6265760528 -2.2739565517 H 0.8930931985 0.8594679803 -2.3999749676 H -15.2678067608 -0.4878182106 19.7087622487 O 3.3461167700 -1.0539532843 -3.6754290161 H 4.0076500033 -1.6564424098 -4.0824603957 H 2.5735618852 -1.5850406100 -3.3696306773 O 2.9630391528 1.3379517219 -4.8834096265 H 2.4666306648 0.7058194352 -5.4566655653 H 2.5568023236 2.2230378037 -5.0336502486 O 4.0366786747 0.3541975453 -1.2731929871 H 4.6824346885 -0.3017914161 -0.9089879062 H 3.1738133345 0.2029251266 -0.8108009885 N -15.5681340042 0.4629623776 20.0034771577 H -14.7404421429 1.1362019560 19.9579296882 H -16.2898930898 0.8240995330 19.3298694973 H -15.8989656417 0.4478429765 20.9844978230 23 # ORCA AIMD Position Step 1630, t=1630.00 fs, E_Pot=-756.30085056 Hartree Al 3.3917310374 0.8029028706 -3.0423298424 O 3.3604027142 2.7894286394 -2.7208132533 H 4.0016990799 3.5224259457 -2.6011666568 H 2.5827248659 2.9433773835 -2.1172047244 O 5.2880577691 0.9321378446 -3.6372333187 H 5.5997457794 1.2432240798 -4.5181609936 H 6.0604751835 0.9701469155 -3.0386327160 O 1.8281716299 0.6275289961 -2.2750918346 H 0.8928658939 0.8662703573 -2.3959548534 H -15.2349848564 -0.4704902165 19.7484861725 O 3.3523849398 -1.0538501911 -3.6784953351 H 4.0156989544 -1.6577233199 -4.0854232583 H 2.5850907291 -1.5851231962 -3.3729929414 O 2.9689880401 1.3382830076 -4.8866725086 H 2.4601238978 0.7066605229 -5.4529857630 H 2.5584873323 2.2215717502 -5.0331347588 O 4.0407832724 0.3532820494 -1.2773480177 H 4.6927397927 -0.2936613694 -0.9050514459 H 3.1770720970 0.1966117026 -0.8146102883 N -15.5528668533 0.4622412861 20.0200294854 H -14.7310260351 1.1303491623 19.9867076004 H -16.2812575795 0.8211829618 19.3636888855 H -15.8942227260 0.4438134163 20.9903373725 23 # ORCA AIMD Position Step 1631, t=1631.00 fs, E_Pot=-756.30063422 Hartree Al 3.3940733792 0.8043860159 -3.0436070684 O 3.3668159854 2.7871481775 -2.7237013555 H 4.0104419200 3.5263164162 -2.6021850198 H 2.5922852764 2.9455913313 -2.1255530884 O 5.2949778235 0.9323384489 -3.6405963002 H 5.6078872971 1.2463707452 -4.5264683781 H 6.0690869186 0.9624286971 -3.0435893000 O 1.8317695797 0.6285488378 -2.2762782619 H 0.8942155587 0.8723155008 -2.3922592624 H -15.2008666844 -0.4594025638 19.7857059637 O 3.3588031042 -1.0538149128 -3.6816738786 H 4.0230281416 -1.6582204254 -4.0876511384 H 2.5955028379 -1.5853798806 -3.3758797207 O 2.9747398329 1.3385074096 -4.8901340980 H 2.4555418776 0.7085709065 -5.4486044149 H 2.5611529306 2.2202354286 -5.0322196473 O 4.0452545240 0.3520905377 -1.2812347293 H 4.7012241331 -0.2824202839 -0.9030493786 H 3.1787046296 0.1914945234 -0.8184027517 N -15.5371586900 0.4624574864 20.0364003269 H -14.7261544950 1.1199802711 20.0152589522 H -16.2726503776 0.8163768149 19.3991910104 H -15.8927693815 0.4394070410 20.9996662594 23 # ORCA AIMD Position Step 1632, t=1632.00 fs, E_Pot=-756.30023068 Hartree Al 3.3963246919 0.8059366625 -3.0449351175 O 3.3731376046 2.7848904660 -2.7264213526 H 4.0181795075 3.5280693413 -2.6030893013 H 2.6041848217 2.9486208658 -2.1351892837 O 5.3018195284 0.9326036912 -3.6441079824 H 5.6139372222 1.2483656519 -4.5324832122 H 6.0794020344 0.9546722335 -3.0473279350 O 1.8352798983 0.6296530232 -2.2775249787 H 0.8984056113 0.8772416032 -2.3887420675 H -15.1651453943 -0.4583897873 19.8185083633 O 3.3654335108 -1.0538120479 -3.6849909853 H 4.0295453986 -1.6576811333 -4.0890662752 H 2.6037832577 -1.5864926109 -3.3778930395 O 2.9802882074 1.3386111264 -4.8937817317 H 2.4529691362 0.7113320928 -5.4436398199 H 2.5647690275 2.2194440330 -5.0309467327 O 4.0499671780 0.3506667574 -1.2848400784 H 4.7086998557 -0.2689516287 -0.9025749848 H 3.1798035285 0.1877762335 -0.8227376400 N -15.5212271698 0.4635474295 20.0529072974 H -14.7223916939 1.1092475144 20.0433333547 H -16.2652542512 0.8102193266 19.4330185413 H -15.8940911532 0.4346498957 21.0136539954 23 # ORCA AIMD Position Step 1633, t=1633.00 fs, E_Pot=-756.29971873 Hartree Al 3.3985143971 0.8075412241 -3.0463240023 O 3.3795899228 2.7827390438 -2.7290661774 H 4.0240237695 3.5262811363 -2.6042860006 H 2.6157689944 2.9528281432 -2.1441811117 O 5.3086329705 0.9329539114 -3.6477822043 H 5.6176927097 1.2488688540 -4.5351725568 H 6.0905824098 0.9468977262 -3.0506575480 O 1.8387064628 0.6308372399 -2.2788320131 H 0.9053221524 0.8810389329 -2.3854078136 H -15.1290645119 -0.4665553469 19.8464976517 O 3.3722507881 -1.0538124235 -3.6884306173 H 4.0356436402 -1.6563360550 -4.0898921968 H 2.6098396197 -1.5885370698 -3.3790054748 O 2.9856597801 1.3386167411 -4.8975678729 H 2.4519966351 0.7142200904 -5.4387081370 H 2.5692851632 2.2195501548 -5.0294024588 O 4.0547400059 0.3491088792 -1.2881951590 H 4.7167891935 -0.2549320629 -0.9026415231 H 3.1815009670 0.1855929916 -0.8281114452 N -15.5053219734 0.4650544098 20.0698734280 H -14.7153995893 1.1030380625 20.0707917805 H -16.2599741658 0.8032339659 19.4621964446 H -15.8968202684 0.4295791897 21.0314318966 23 # ORCA AIMD Position Step 1634, t=1634.00 fs, E_Pot=-756.29924436 Hartree Al 3.4006697245 0.8091835921 -3.0477824630 O 3.3863136684 2.7806998679 -2.7317300295 H 4.0282525116 3.5208484949 -2.6060001305 H 2.6245491115 2.9585094297 -2.1507756183 O 5.3154565971 0.9333740343 -3.6515146086 H 5.6195356580 1.2480998463 -4.5351002871 H 6.1014043123 0.9391463185 -3.0546814214 O 1.8421398927 0.6320766377 -2.2801925298 H 0.9135381272 0.8840376830 -2.3823938912 H -15.0951824032 -0.4790766702 19.8704235446 O 3.3791487853 -1.0538035601 -3.6919386838 H 4.0420467463 -1.6547721120 -4.0905604561 H 2.6145424818 -1.5909484923 -3.3795844532 O 2.9908980125 1.3385747655 -4.9014258251 H 2.4519247006 0.7162862676 -5.4346859384 H 2.5746813843 2.2207011439 -5.0277086365 O 4.0594115814 0.3475304681 -1.2913626465 H 4.7271832926 -0.2421212052 -0.9021077041 H 3.1845177487 0.1849208369 -0.8346845525 N -15.4896328049 0.4663436400 20.0875415522 H -14.7020195412 1.1050896709 20.0975984082 H -16.2566024656 0.7955932201 19.4849892774 H -15.8990221937 0.4242806669 21.0507813911 23 # ORCA AIMD Position Step 1635, t=1635.00 fs, E_Pot=-756.29896760 Hartree Al 3.4028177000 0.8108482787 -3.0493189386 O 3.3932925303 2.7787169473 -2.7344519634 H 4.0322439301 3.5129406951 -2.6082402773 H 2.6294536438 2.9656435295 -2.1543338842 O 5.3222864511 0.9338181756 -3.6551279396 H 5.6203134955 1.2467636631 -4.5341996918 H 6.1108714463 0.9314749813 -3.0603052950 O 1.8457128490 0.6333336418 -2.2815958459 H 0.9209184119 0.8867656126 -2.3798895597 H -15.0662218536 -0.4900224780 19.8914278727 O 3.3859885879 -1.0537887694 -3.6954470647 H 4.0494800305 -1.6536361975 -4.0915052712 H 2.6192772786 -1.5928440235 -3.3802135496 O 2.9960413279 1.3385403148 -4.9052936642 H 2.4520898129 0.7167897302 -5.4323290993 H 2.5809886020 2.2227656245 -5.0260067423 O 4.0639119755 0.3460082175 -1.2944092415 H 4.7407106235 -0.2314846397 -0.9002210954 H 3.1889574666 0.1855201015 -0.8421607230 N -15.4742089684 0.4669474490 20.1060222925 H -14.6823538199 1.1161545368 20.1237378823 H -16.2534713176 0.7869804329 19.5012819891 H -15.8987588838 0.4188840910 21.0692750685 23 # ORCA AIMD Position Step 1636, t=1636.00 fs, E_Pot=-756.29882789 Hartree Al 3.4049836732 0.8125200467 -3.0509418567 O 3.4003469503 2.7767114047 -2.7371914620 H 4.0380297316 3.5045380618 -2.6108371372 H 2.6313652184 2.9737487173 -2.1556785930 O 5.3290656003 0.9342283282 -3.6584458762 H 5.6210305416 1.2457528445 -4.5349483259 H 6.1186693842 0.9239557772 -3.0678790419 O 1.8495314627 0.6345764763 -2.2830335314 H 0.9257114582 0.8896527892 -2.3780326280 H -15.0440389006 -0.4947867938 19.9104828523 O 3.3926614066 -1.0537807128 -3.6989037684 H 4.0583092778 -1.6533007686 -4.0929473451 H 2.6252942344 -1.5934719462 -3.3814283599 O 3.0011035672 1.3385463650 -4.9091336789 H 2.4522031096 0.7155718719 -5.4319626797 H 2.5882533130 2.2253888558 -5.0244671626 O 4.0683019681 0.3445537068 -1.2973784039 H 4.7567421476 -0.2227652276 -0.8969965908 H 3.1942904063 0.1869576058 -0.8498084694 N -15.4589517673 0.4667491698 20.1252920210 H -14.6600013758 1.1336970719 20.1490968709 H -16.2478779470 0.7767906210 19.5122842244 H -15.8945948371 0.4135440259 21.0852422894 23 # ORCA AIMD Position Step 1637, t=1637.00 fs, E_Pot=-756.29887903 Hartree Al 3.4071924074 0.8141857949 -3.0526595417 O 3.4072217474 2.7746319704 -2.7398490290 H 4.0474356232 3.4974866230 -2.6135745894 H 2.6325857445 2.9820176601 -2.1566380010 O 5.3356993834 0.9345623724 -3.6613766988 H 5.6224351615 1.2457217214 -4.5391690402 H 6.1253447244 0.9166487179 -3.0770728318 O 1.8536125246 0.6357947584 -2.2845032426 H 0.9275125160 0.8927710112 -2.3768267080 H -15.0291033389 -0.4912705320 19.9281621663 O 3.3991349697 -1.0537919419 -3.7022949966 H 4.0683367292 -1.6536639984 -4.0947725092 H 2.6331780918 -1.5925776720 -3.3834938016 O 3.0060691108 1.3385866922 -4.9129400288 H 2.4524894378 0.7131832428 -5.4333680720 H 2.5964798365 2.2281334674 -5.0232896473 O 4.0727455372 0.3431228134 -1.3002836044 H 4.7733853035 -0.2147232301 -0.8931442762 H 3.1996076035 0.1886970052 -0.8566512658 N -15.4436981181 0.4659363557 20.1452216846 H -14.6401125458 1.1534034348 20.1734575554 H -16.2370441551 0.7644944634 19.5198338905 H -15.8859332760 0.4083978650 21.0983094053 23 # ORCA AIMD Position Step 1638, t=1638.00 fs, E_Pot=-756.29927541 Hartree Al 3.4094678344 0.8158330303 -3.0544793118 O 3.4137216084 2.7725002529 -2.7423159601 H 4.0611603929 3.4924843223 -2.6163555028 H 2.6355838437 2.9896392473 -2.1590736916 O 5.3420871871 0.9348177524 -3.6639681109 H 5.6246981930 1.2467229820 -4.5470004176 H 6.1321215811 0.9095854874 -3.0870317250 O 1.8578698466 0.6370040802 -2.2860090376 H 0.9274918364 0.8957666629 -2.3761367931 H -15.0203725721 -0.4802075724 19.9445761174 O 3.4054623851 -1.0538231896 -3.7056477957 H 4.0788717573 -1.6541997512 -4.0965804806 H 2.6426338256 -1.5905394618 -3.3863103442 O 3.0109043050 1.3386196240 -4.9167281946 H 2.4535504313 0.7106691098 -5.4359496723 H 2.6055798985 2.2306352164 -5.0227045371 O 4.0774239286 0.3416564622 -1.3031196184 H 4.7883781969 -0.2059116759 -0.8896036596 H 3.2040933924 0.1902382387 -0.8617886275 N -15.4283261819 0.4648653625 20.1656179718 H -14.6270404645 1.1711123889 20.1965769233 H -16.2190326303 0.7499493044 19.5257208845 H -15.8731165562 0.4035319833 21.1094768001 23 # ORCA AIMD Position Step 1639, t=1639.00 fs, E_Pot=-756.29988789 Hartree Al 3.4118329728 0.8174496946 -3.0564061710 O 3.4198018493 2.7704177932 -2.7445175226 H 4.0783753654 3.4886610292 -2.6192904126 H 2.6419344637 2.9961065341 -2.1640949837 O 5.3481546186 0.9350335404 -3.6663866148 H 5.6274153709 1.2481792930 -4.5568042145 H 6.1403720698 0.9027622337 -3.0967893565 O 1.8621583985 0.6382340120 -2.2875570768 H 0.9277088321 0.8980501599 -2.3757624116 H -15.0153805560 -0.4650247401 19.9593772134 O 3.4117521812 -1.0538528574 -3.7090142061 H 4.0890574111 -1.6542372353 -4.0978793381 H 2.6526268420 -1.5882544861 -3.3894655517 O 3.0155795809 1.3385880644 -4.9205150849 H 2.4560222712 0.7091291669 -5.4390676596 H 2.6153506242 2.2327249232 -5.0229579632 O 4.0824450022 0.3401183781 -1.3058776212 H 4.8000690435 -0.1953989396 -0.8870256873 H 3.2074743807 0.1912469468 -0.8646962615 N -15.4128106777 0.4639528344 20.1862704823 H -14.6230042863 1.1840441258 20.2182698027 H -16.1933425417 0.7335618235 19.5312006300 H -15.8573324721 0.3989585610 21.1208319748 23 # ORCA AIMD Position Step 1640, t=1640.00 fs, E_Pot=-756.30040339 Hartree Al 3.4143086987 0.8190228234 -3.0584420084 O 3.4255796433 2.7685229237 -2.7464420289 H 4.0971334671 3.4840788886 -2.6226341333 H 2.6517393274 3.0013983238 -2.1716559063 O 5.3538781824 0.9352690509 -3.6688308109 H 5.6299138934 1.2492013804 -4.5660567118 H 6.1509368936 0.8961634961 -3.1057576257 O 1.8663472471 0.6395099093 -2.2891510057 H 0.9300026870 0.8991022991 -2.3755386698 H -15.0106492937 -0.4510318224 19.9719047904 O 3.4181151428 -1.0538370733 -3.7124447833 H 4.0982575586 -1.6532963749 -4.0983129328 H 2.6618585627 -1.5867884746 -3.3924301735 O 3.0200892614 1.3384453832 -4.9243002065 H 2.4602413362 0.7092874462 -5.4423596424 H 2.6255013515 2.2344486864 -5.0242936115 O 4.0877890998 0.3385165958 -1.3085577972 H 4.8080577753 -0.1831702811 -0.8854385802 H 3.2102491897 0.1916206940 -0.8653873416 N -15.3972322805 0.4635757716 20.2070088340 H -14.6276436423 1.1913687623 20.2384608299 H -16.1611167838 0.7162973062 19.5367454761 H -15.8402780971 0.3946157985 21.1348490659 23 # ORCA AIMD Position Step 1641, t=1641.00 fs, E_Pot=-756.30064216 Hartree Al 3.4169123766 0.8205382782 -3.0605854578 O 3.4312780801 2.7669225802 -2.7481498478 H 4.1153130555 3.4767692380 -2.6266247295 H 2.6636035999 3.0060115171 -2.1805789110 O 5.3592938628 0.9355752118 -3.6714334577 H 5.6316249265 1.2490207892 -4.5725815836 H 6.1636324596 0.8897873566 -3.1140539650 O 1.8703797199 0.6408386606 -2.2907900052 H 0.9350996012 0.8987189934 -2.3754040953 H -15.0026279418 -0.4434350714 19.9816216875 O 3.4246080766 -1.0537230029 -3.7159627617 H 4.1063477147 -1.6513309592 -4.0978190642 H 2.6694003532 -1.5869167469 -3.3948227482 O 3.0244602392 1.3381756820 -4.9280567040 H 2.4660569646 0.7112437282 -5.4459165004 H 2.6357232354 2.2359947773 -5.0269285975 O 4.0933124629 0.3369039842 -1.3111792000 H 4.8133339718 -0.1701111095 -0.8841757602 H 3.2135212865 0.1914625116 -0.8643397489 N -15.3817532951 0.4639234085 20.2277501444 H -14.6380933859 1.1943962841 20.2572148711 H -16.1249490451 0.6995281817 19.5420311026 H -15.8236159161 0.3903999207 21.1533535343 23 # ORCA AIMD Position Step 1642, t=1642.00 fs, E_Pot=-756.30051455 Hartree Al 3.4196572994 0.8219805650 -3.0628329229 O 3.4371384007 2.7656438019 -2.7497560127 H 4.1314963652 3.4656463263 -2.6313403529 H 2.6751772003 3.0108026611 -2.1889827176 O 5.3644797089 0.9359736666 -3.6742094893 H 5.6323356018 1.2473050484 -4.5754646860 H 6.1772862192 0.8836679185 -3.1224151625 O 1.8742949568 0.6422037793 -2.2924684542 H 0.9422785238 0.8970977523 -2.3754232585 H -14.9889416975 -0.4446397280 19.9887897720 O 3.4312008135 -1.0534686687 -3.7195497565 H 4.1137577670 -1.6487613250 -4.0966472059 H 2.6751911203 -1.5887657280 -3.3966241365 O 3.0287469257 1.3378014328 -4.9317345456 H 2.4728544775 0.7144762463 -5.4502647519 H 2.6457578405 2.2375723034 -5.0310313283 O 4.0988049480 0.3353614147 -1.3137800304 H 4.8178580284 -0.1576462384 -0.8821073236 H 3.2185231227 0.1909809558 -0.8622286889 N -15.3665711958 0.4648330279 20.2484964380 H -14.6494687104 1.1963924747 20.2747473344 H -16.0882906265 0.6847414914 19.5462208315 H -15.8084465602 0.3862251312 21.1766293315 23 # ORCA AIMD Position Step 1643, t=1643.00 fs, E_Pot=-756.30008593 Hartree Al 3.4225500919 0.8233346637 -3.0651791215 O 3.4433239746 2.7646269839 -2.7513847893 H 4.1454530310 3.4509277546 -2.6366327749 H 2.6842172134 3.0166489258 -2.1950826946 O 5.3695172252 0.9364504280 -3.6770617174 H 5.6322578607 1.2442769742 -4.5754118254 H 6.1903089205 0.8778573466 -3.1317567996 O 1.8782071406 0.6435715746 -2.2941786112 H 0.9497025569 0.8947381203 -2.3757548967 H -14.9691288857 -0.4527593379 19.9948840379 O 3.4377868617 -1.0530561488 -3.7231524442 H 4.1212765030 -1.6463009979 -4.0952394057 H 2.6800742753 -1.5917815911 -3.3981966753 O 3.0330131276 1.3373746068 -4.9352754237 H 2.4797951979 0.7181071366 -5.4561478906 H 2.6554606565 2.2392809891 -5.0367003045 O 4.1040798970 0.3339631858 -1.3164026950 H 4.8236656272 -0.1470909252 -0.8781430255 H 3.2261061530 0.1903789591 -0.8596279253 N -15.3518610669 0.4657787902 20.2692793386 H -14.6561535102 1.2015882083 20.2914006004 H -16.0544573424 0.6731321849 19.5486029159 H -15.7950645500 0.3820853289 21.2031750911 23 # ORCA AIMD Position Step 1644, t=1644.00 fs, E_Pot=-756.29973029 Hartree Al 3.4255912374 0.8245875727 -3.0676181523 O 3.4498410910 2.7637543983 -2.7531149441 H 4.1582003366 3.4340992634 -2.6421340523 H 2.6897853448 3.0240281770 -2.1980602322 O 5.3744531908 0.9369643379 -3.6798282808 H 5.6319228676 1.2406124710 -4.5744691447 H 6.2013857540 0.8723916506 -3.1426920324 O 1.8822484083 0.6449057448 -2.2959141229 H 0.9552917674 0.8921985238 -2.3765826843 H -14.9442952688 -0.4628108147 20.0022540426 O 3.4442337532 -1.0524940261 -3.7267072978 H 4.1296778717 -1.6446300669 -4.0940214644 H 2.6853637110 -1.5950329911 -3.4001018105 O 3.0373079694 1.3369538755 -4.9386355001 H 2.4861824511 0.7213217326 -5.4641803850 H 2.6648163309 2.2410515945 -5.0439502956 O 4.1090629748 0.3327396936 -1.3190662258 H 4.8318192207 -0.1389860513 -0.8718507485 H 3.2363838711 0.1897718988 -0.8567890102 N -15.3377044100 0.4661310854 20.2900866490 H -14.6540128492 1.2130907259 20.3075741809 H -16.0256034187 0.6652661410 19.5493690549 H -15.7831248377 0.3780713578 21.2303315745 23 # ORCA AIMD Position Step 1645, t=1645.00 fs, E_Pot=-756.29956728 Hartree Al 3.4287730376 0.8257273804 -3.0701425935 O 3.4565253406 2.7628983288 -2.7549490363 H 4.1716217842 3.4174173724 -2.6473340246 H 2.6928248265 3.0327842270 -2.1984678336 O 5.3792794755 0.9374693785 -3.6823542549 H 5.6319288143 1.2371430377 -4.5751851695 H 6.2100186187 0.8672350904 -3.1552214668 O 1.8864966120 0.6461867563 -2.2976749481 H 0.9578666916 0.8897828312 -2.3780233162 H -14.9161895985 -0.4693140548 20.0133016604 O 3.4504461932 -1.0518117035 -3.7301714666 H 4.1393249740 -1.6440472980 -4.0931791455 H 2.6922135467 -1.5976578087 -3.4028256303 O 3.0416450936 1.3365771773 -4.9418057553 H 2.4917998251 0.7237604818 -5.4745226721 H 2.6739144912 2.2426935776 -5.0527172485 O 4.1138317572 0.3316591488 -1.3217487234 H 4.8418596400 -0.1327885611 -0.8637884376 H 3.2486364513 0.1891651024 -0.8535623275 N -15.3240211564 0.4655190872 20.3108153679 H -14.6425516801 1.2306046389 20.3236540441 H -16.0021325786 0.6609638971 19.5500899640 H -15.7720081080 0.3743293135 21.2552672153 23 # ORCA AIMD Position Step 1646, t=1646.00 fs, E_Pot=-756.29937178 Hartree Al 3.4320848544 0.8267455058 -3.0727452256 O 3.4631316049 2.7619734864 -2.7568264513 H 4.1874830671 3.4029632671 -2.6517370485 H 2.6956823066 3.0422336814 -2.1978613250 O 5.3839408724 0.9379399482 -3.6845728779 H 5.6326212585 1.2344525304 -4.5793945648 H 6.2167198167 0.8622722529 -3.1686515700 O 1.8909283655 0.6474193632 -2.2994666702 H 0.9577946979 0.8873952134 -2.3800832016 H -14.8864034764 -0.4684156963 20.0297637775 O 3.4564103273 -1.0510485216 -3.7335414100 H 4.1499532435 -1.6442882122 -4.0925667166 H 2.7011084060 -1.5992299596 -3.4065649495 O 3.0459963765 1.3362465782 -4.9448209129 H 2.4970462978 0.7256800526 -5.4867215736 H 2.6829006659 2.2439662636 -5.0628564310 O 4.1185769055 0.3306467671 -1.3243918745 H 4.8521451035 -0.1272069152 -0.8553344783 H 3.2615605541 0.1884860499 -0.8495146259 N -15.3105775904 0.4639859593 20.3312741509 H -14.6248746407 1.2502627271 20.3400180501 H -15.9830458208 0.6595090246 19.5533664004 H -15.7612268460 0.3709889079 21.2759742099 23 # ORCA AIMD Position Step 1647, t=1647.00 fs, E_Pot=-756.29923746 Hartree Al 3.4355135550 0.8276369737 -3.0754178486 O 3.4694753536 2.7609746309 -2.7586662400 H 4.2063798109 3.3916723066 -2.6550313277 H 2.7009231256 3.0515490980 -2.1979501130 O 5.3883643293 0.9383899467 -3.6865508927 H 5.6338702697 1.2325619771 -4.5872499939 H 6.2227635646 0.8573150416 -3.1818481383 O 1.8954340436 0.6486287372 -2.3013003048 H 0.9568126822 0.8846041516 -2.3826691189 H -14.8559366542 -0.4587567968 20.0523758450 O 3.4621981556 -1.0502361663 -3.7368539737 H 4.1608263810 -1.6446542573 -4.0917963775 H 2.7116540740 -1.5999205499 -3.4111319411 O 3.0503068297 1.3359331458 -4.9477493211 H 2.5027515071 0.7277525441 -5.4998720162 H 2.6919280410 2.2447008411 -5.0741623681 O 4.1235092039 0.3296215540 -1.3269262079 H 4.8608600041 -0.1208686669 -0.8480585801 H 3.2737350948 0.1876691288 -0.8441914106 N -15.2970883506 0.4618826992 20.3512383819 H -14.6056470948 1.2667442568 20.3570732110 H -15.9667452924 0.6599357388 19.5619120695 H -15.7506414816 0.3680995915 21.2917661101 23 # ORCA AIMD Position Step 1648, t=1648.00 fs, E_Pot=-756.29951533 Hartree Al 3.4390495829 0.8283990358 -3.0781526925 O 3.4755332529 2.7599771964 -2.7604094215 H 4.2272144637 3.3829384638 -2.6571757872 H 2.7102237393 3.0601599728 -2.1998232450 O 5.3924932696 0.9388694695 -3.6884646630 H 5.6351134241 1.2309324808 -4.5971635044 H 6.2295960550 0.8521532871 -3.1936682806 O 1.8998777960 0.6498421298 -2.3031846268 H 0.9569873204 0.8809233580 -2.3856703100 H -14.8249769822 -0.4415924278 20.0807962538 O 3.4679330285 -1.0493838797 -3.7401681795 H 4.1710955038 -1.6443252259 -4.0904323387 H 2.7227444249 -1.6004003086 -3.4160323747 O 3.0545180418 1.3355974188 -4.9506680773 H 2.5098128118 0.7306652434 -5.5129663803 H 2.7011285951 2.2448743938 -5.0863915981 O 4.1287601589 0.3285274846 -1.3292923319 H 4.8669515009 -0.1128998856 -0.8431015145 H 3.2842211359 0.1867508557 -0.8374403404 N -15.2833269236 0.4596903700 20.3705178188 H -14.5889810478 1.2756416004 20.3752488619 H -15.9518051576 0.6612741336 19.5776257539 H -15.7405055228 0.3656088653 21.3033257552 23 # ORCA AIMD Position Step 1649, t=1649.00 fs, E_Pot=-756.30023605 Hartree Al 3.4426788415 0.8290282486 -3.0809373551 O 3.4814513397 2.7590926002 -2.7620482077 H 4.2476617755 3.3751174822 -2.6583485702 H 2.7237445507 3.0679790846 -2.2035221454 O 5.3963176056 0.9394392415 -3.6905133119 H 5.6356468251 1.2287800765 -4.6066954122 H 6.2380536150 0.8466473332 -3.2034420310 O 1.9041676942 0.6510755773 -2.3051267557 H 0.9597673842 0.8760519371 -2.3890169134 H -14.7928502134 -0.4205082308 20.1136916329 O 3.4737325501 -1.0484754515 -3.7435379172 H 4.1802319764 -1.6427396946 -4.0882210190 H 2.7330215071 -1.6015045267 -3.4206607531 O 3.0585927202 1.3352142638 -4.9536377934 H 2.5188078293 0.7347039272 -5.5252774367 H 2.7105890114 2.2446384241 -5.0992757422 O 4.1343243137 0.3273508526 -1.3314518688 H 4.8706796426 -0.1032452679 -0.8407722825 H 3.2929031416 0.1859280186 -0.8296620144 N -15.2691885379 0.4578859502 20.3890159831 H -14.5772427555 1.2748732773 20.3949555311 H -15.9374986890 0.6627125329 19.6009232133 H -15.7313699119 0.3633688810 21.3124223883 23 # ORCA AIMD Position Step 1650, t=1650.00 fs, E_Pot=-756.30099305 Hartree Al 3.4463849777 0.8295200402 -3.0837561726 O 3.4874744842 2.7584047585 -2.7636336441 H 4.2652956693 3.3664790950 -2.6588146630 H 2.7401180317 3.0754511555 -2.2080477113 O 5.3998855088 0.9401425025 -3.6928265684 H 5.6349477387 1.2254625101 -4.6137431336 H 6.2478595189 0.8407917348 -3.2112452636 O 1.9082981928 0.6523246399 -2.3071282442 H 0.9652802878 0.8700235836 -2.3927353104 H -14.7582646570 -0.4005180863 20.1490709636 O 3.4796535762 -1.0474817122 -3.7469875069 H 4.1882827631 -1.6398220047 -4.0852042000 H 2.7414893851 -1.6037965020 -3.4245705355 O 3.0625257371 1.3347884696 -4.9566853367 H 2.5297990216 0.7395550886 -5.5365951043 H 2.7203661500 2.2442685053 -5.1125413550 O 4.1400621459 0.3261189926 -1.3333942592 H 4.8735893441 -0.0926141179 -0.8404908292 H 3.3004543445 0.1855254500 -0.8217602051 N -15.2547030565 0.4568360049 20.4067691310 H -14.5707103271 1.2651456802 20.4165501062 H -15.9239666444 0.6636714467 19.6305142231 H -15.7238297227 0.3611758625 21.3212979358 23 # ORCA AIMD Position Step 1651, t=1651.00 fs, E_Pot=-756.30132677 Hartree Al 3.4501512602 0.8298694160 -3.0865921240 O 3.4938449517 2.7579281113 -2.7652590518 H 4.2786845077 3.3560520686 -2.6587974515 H 2.7570130468 3.0833587408 -2.2117678598 O 5.4032861127 0.9409873980 -3.6954163114 H 5.6328846974 1.2207489287 -4.6174285183 H 6.2577021435 0.8347287626 -3.2177988881 O 1.9123540615 0.6535653129 -2.3091851353 H 0.9722797946 0.8631938112 -2.3969536980 H -14.7201386625 -0.3862630784 20.1849316896 O 3.4856638181 -1.0463806107 -3.7505003494 H 4.1958812996 -1.6360047119 -4.0817118449 H 2.7479892214 -1.6072215340 -3.4276816279 O 3.0663445597 1.3343579845 -4.9598028372 H 2.5423390831 0.7443435825 -5.5472541166 H 2.7304999868 2.2440753356 -5.1259186277 O 4.1457651546 0.3248851665 -1.3351353896 H 4.8779424203 -0.0821378739 -0.8410981881 H 3.3078962060 0.1858863379 -0.8148300214 N -15.2400028216 0.4566602195 20.4239510190 H -14.5675578838 1.2499726323 20.4403272905 H -15.9121254594 0.6638204115 19.6635905280 H -15.7181677958 0.3588272161 21.3318831805 23 # ORCA AIMD Position Step 1652, t=1652.00 fs, E_Pot=-756.30110318 Hartree Al 3.4539608945 0.8300718011 -3.0894292035 O 3.5007074374 2.7576089556 -2.7670206082 H 4.2879536081 3.3439723372 -2.6583974348 H 2.7721232147 3.0924392303 -2.2131367456 O 5.4066072075 0.9419466193 -3.6981833623 H 5.6297525242 1.2148983414 -4.6184334822 H 6.2659195210 0.8286765213 -3.2240464092 O 1.9164740528 0.6547647321 -2.3112902155 H 0.9787130114 0.8560723217 -2.4018667493 H -14.6787395616 -0.3799524332 20.2199349061 O 3.4916581056 -1.0451711114 -3.7540280608 H 4.2039828717 -1.6320200941 -4.0782130941 H 2.7532411393 -1.6110865728 -3.4303006467 O 3.0700943610 1.3339824918 -4.9629600836 H 2.5557128943 0.7479335611 -5.5579226893 H 2.7410439571 2.2442790979 -5.1391571861 O 4.1512499747 0.3237011009 -1.3367043169 H 4.8857612471 -0.0728180146 -0.8414472956 H 3.3160978410 0.1872482997 -0.8097666181 N -15.2252583655 0.4571215684 20.4408302938 H -14.5642446889 1.2351425884 20.4665278720 H -15.9032504929 0.6630165353 19.6965036908 H -15.7140577447 0.3561812430 21.3451315212 23 # ORCA AIMD Position Step 1653, t=1653.00 fs, E_Pot=-756.30067209 Hartree Al 3.4577984696 0.8301240147 -3.0922538066 O 3.5080366637 2.7573592989 -2.7689677676 H 4.2948272693 3.3314590890 -2.6575629352 H 2.7842904900 3.1028769016 -2.2115212139 O 5.4098927519 0.9429705154 -3.7009638268 H 5.6261643275 1.2085419859 -4.6187035476 H 6.2712595959 0.8228372773 -3.2307128271 O 1.9207815783 0.6558962343 -2.3134376476 H 0.9828054228 0.8490755504 -2.4076496869 H -14.6363286462 -0.3804259072 20.2536301734 O 3.4975126318 -1.0438765936 -3.7575158770 H 4.2134187119 -1.6285424181 -4.0751042892 H 2.7584318070 -1.6143770428 -3.4329383751 O 3.0738182316 1.3337200448 -4.9661289900 H 2.5692716174 0.7493518233 -5.5692285526 H 2.7520490300 2.2449610540 -5.1520358928 O 4.1564525847 0.3225881461 -1.3381181883 H 4.8977798501 -0.0649912130 -0.8410867143 H 3.3253422740 0.1896545295 -0.8069332570 N -15.2105996326 0.4576854083 20.4576910738 H -14.5567476380 1.2270778381 20.4953140800 H -15.8982253552 0.6611576004 19.7258693881 H -15.7105173407 0.3531857660 21.3608374603 23 # ORCA AIMD Position Step 1654, t=1654.00 fs, E_Pot=-756.30049507 Hartree Al 3.4616509862 0.8300247550 -3.0950553169 O 3.5156420534 2.7571043012 -2.7710763914 H 4.3020031596 3.3203216379 -2.6561248737 H 2.7940184660 3.1140505387 -2.2075854738 O 5.4131209224 0.9440099813 -3.7036000218 H 5.6228207629 1.2024126877 -4.6206210420 H 6.2734607812 0.8173012618 -3.2379961197 O 1.9253170390 0.6569514852 -2.3156258944 H 0.9840514285 0.8423225998 -2.4143718455 H -14.5965103739 -0.3841999639 20.2861021773 O 3.5031479009 -1.0425385870 -3.7609305884 H 4.2244565933 -1.6258337435 -4.0725091116 H 2.7646241212 -1.6162174066 -3.4360514327 O 3.0775361481 1.3336017560 -4.9693057130 H 2.5827616271 0.7482028821 -5.5813669622 H 2.7635510473 2.2460482062 -5.1643824900 O 4.1614610994 0.3215269793 -1.3393713855 H 4.9130106625 -0.0581531295 -0.8405422332 H 3.3352165842 0.1929392222 -0.8060439787 N -15.1960491699 0.4578166702 20.4747530066 H -14.5428225225 1.2299542825 20.5266469794 H -15.8966703584 0.6579956286 19.7497550389 H -15.7061632456 0.3498626329 21.3779512178 23 # ORCA AIMD Position Step 1655, t=1655.00 fs, E_Pot=-756.30045561 Hartree Al 3.4655061499 0.8297767713 -3.0978247273 O 3.5232660434 2.7568214432 -2.7732607569 H 4.3119759805 3.3121509158 -2.6539234521 H 2.8030401818 3.1247042895 -2.2029679548 O 5.4162111319 0.9450378811 -3.7060145605 H 5.6202464651 1.1970228381 -4.6258664853 H 6.2733808005 0.8120176951 -3.2455127770 O 1.9300172027 0.6579408805 -2.3178604567 H 0.9835430466 0.8356191887 -2.4219427976 H -14.5628801340 -0.3873954162 20.3174713323 O 3.5085656105 -1.0412029252 -3.7642746894 H 4.2366501669 -1.6236288312 -4.0702449570 H 2.7722907427 -1.6162279214 -3.4398360734 O 3.0812404572 1.3336190953 -4.9725215165 H 2.5964096499 0.7448295426 -5.5939127996 H 2.7755316989 2.2473490612 -5.1760713079 O 4.1664738146 0.3204767189 -1.3404499570 H 4.9292524769 -0.0513063457 -0.8409742305 H 3.3447433735 0.1967711992 -0.8062765938 N -15.1814940298 0.4572877642 20.4921366490 H -14.5237402758 1.2434498979 20.5600672204 H -15.8966085960 0.6530850174 19.7681730862 H -15.6996306576 0.3462618836 21.3951817147 23 # ORCA AIMD Position Step 1656, t=1656.00 fs, E_Pot=-756.30019120 Hartree Al 3.4693551594 0.8293865081 -3.1005552458 O 3.5307313815 2.7565632578 -2.7754142007 H 4.3257283047 3.3074308247 -2.6509749000 H 2.8132815099 3.1334823545 -2.1994614457 O 5.4190555405 0.9460648209 -3.7082578490 H 5.6185947670 1.1924026216 -4.6344626302 H 6.2726861190 0.8068037095 -3.2524953638 O 1.9347537914 0.6588846974 -2.3201506424 H 0.9833491924 0.8286033756 -2.4301609391 H -14.5378309719 -0.3872514171 20.3476291420 O 3.5138488409 -1.0399000139 -3.7675859604 H 4.2490356077 -1.6212859834 -4.0679156131 H 2.7811136723 -1.6146867967 -3.4441406292 O 3.0849059127 1.3337287574 -4.9758306304 H 2.6107699654 0.7401430234 -5.6059886193 H 2.7879069508 2.2486460890 -5.1870533407 O 4.1717043206 0.3194019916 -1.3413564616 H 4.9441638141 -0.0434979316 -0.8434864681 H 3.3528137090 0.2007632938 -0.8065892410 N -15.1667425640 0.4562564883 20.5098780618 H -14.5038157179 1.2631095689 20.5946003529 H -15.8949279117 0.6458954008 19.7827076039 H -15.6899677977 0.3424150418 21.4115509162 23 # ORCA AIMD Position Step 1657, t=1657.00 fs, E_Pot=-756.29987448 Hartree Al 3.4731980500 0.8288631459 -3.1032437079 O 3.5380356870 2.7564436609 -2.7774501677 H 4.3421834693 3.3052283018 -2.6475743236 H 2.8259181951 3.1394516001 -2.1982532192 O 5.4215616290 0.9471316160 -3.7104865442 H 5.6176757746 1.1881295996 -4.6447492384 H 6.2731632654 0.8014359326 -3.2581697111 O 1.9394044148 0.6597983957 -2.3225020407 H 0.9853433325 0.8209815474 -2.4388235701 H -14.5219752516 -0.3828153629 20.3761935669 O 3.5191258485 -1.0386293582 -3.7709205084 H 4.2605674937 -1.6181282456 -4.0651091958 H 2.7901363197 -1.6124124430 -3.4485383278 O 3.0885109602 1.3338731121 -4.9792853380 H 2.6263995440 0.7352183878 -5.6166585796 H 2.8005232649 2.2497735651 -5.1973615274 O 4.1772844343 0.3182937315 -1.3421220126 H 4.9562346975 -0.0342553356 -0.8485426796 H 3.3587649020 0.2045888355 -0.8061544548 N -15.1516418432 0.4551100073 20.5279715397 H -14.4880445474 1.2830050053 20.6289368189 H -15.8884080976 0.6360336833 19.7955471865 H -15.6768574194 0.3383098132 21.4267115910 23 # ORCA AIMD Position Step 1658, t=1658.00 fs, E_Pot=-756.29995352 Hartree Al 3.4770349288 0.8282173565 -3.1058851591 O 3.5453419424 2.7565867679 -2.7793322656 H 4.3588584293 3.3037141360 -2.6442352257 H 2.8408664287 3.1423906093 -2.1995027277 O 5.4236935024 0.9482821379 -3.7128789161 H 5.6171684305 1.1836097073 -4.6542841265 H 6.2758511207 0.7958008406 -3.2621988005 O 1.9439138510 0.6606852162 -2.3249170701 H 0.9903928895 0.8126714285 -2.4478001382 H -14.5139801900 -0.3751459138 20.4025496362 O 3.5245132537 -1.0373582199 -3.7743284244 H 4.2706012220 -1.6138179754 -4.0616065536 H 2.7981862222 -1.6104129296 -3.4525073558 O 3.0920584513 1.3340046122 -4.9829100028 H 2.6435255282 0.7308556547 -5.6253608267 H 2.8131543222 2.2506704937 -5.2070989904 O 4.1832044680 0.3171778573 -1.3428038821 H 4.9653502994 -0.0237916634 -0.8556685448 H 3.3627721369 0.2080579117 -0.8047121222 N -15.1361649727 0.4542832413 20.5464039811 H -14.4799792956 1.2982700611 20.6617481708 H -15.8747537451 0.6234499988 19.8085132312 H -15.6606895247 0.3338761109 21.4410449038 23 # ORCA AIMD Position Step 1659, t=1659.00 fs, E_Pot=-756.30048657 Hartree Al 3.4808659514 0.8274593523 -3.1084732975 O 3.5528928148 2.7570670181 -2.7810881474 H 4.3731872041 3.3010719562 -2.6414895603 H 2.8567725632 3.1428424789 -2.2023017821 O 5.4254906394 0.9495394183 -3.7155460701 H 5.6168325496 1.1783695445 -4.6609853754 H 6.2805165162 0.7899873233 -3.2649249661 O 1.9483165219 0.6615357108 -2.3273893246 H 0.9979632255 0.8038190827 -2.4571085310 H -14.5107667542 -0.3670659426 20.4259592214 O 3.5300626130 -1.0360384371 -3.7778323483 H 4.2791458350 -1.6085325688 -4.0574503922 H 2.8044325073 -1.6094386252 -3.4556809593 O 3.0955787416 1.3341031445 -4.9866831000 H 2.6619242767 0.7273156358 -5.6321677083 H 2.8255413531 2.2513769058 -5.2164343137 O 4.1893109855 0.3161089191 -1.3434778166 H 4.9727847910 -0.0129022376 -0.8635327834 H 3.3658564640 0.2111215443 -0.8026000398 N -15.1204242444 0.4541515653 20.5651711878 H -14.4809219901 1.3062639692 20.6919436317 H -15.8531748101 0.6085206861 19.8224997965 H -15.6424873221 0.3289855074 21.4555215860 23 # ORCA AIMD Position Step 1660, t=1660.00 fs, E_Pot=-756.30113600 Hartree Al 3.4846930160 0.8265994617 -3.1110026711 O 3.5609058813 2.7578748329 -2.7827975407 H 4.3836870198 3.2962727679 -2.6396929282 H 2.8715126135 3.1418639964 -2.2050601837 O 5.4270511029 0.9508923306 -3.7184825289 H 5.6166517102 1.1722738887 -4.6640455381 H 6.2857938888 0.7842857509 -3.2672483246 O 1.9527198741 0.6623311777 -2.3299008910 H 1.0062895628 0.7947354326 -2.4669215915 H -14.5082753026 -0.3622412721 20.4457692314 O 3.5357322529 -1.0346305207 -3.7814158593 H 4.2868484131 -1.6029374566 -4.0529196180 H 2.8088498221 -1.6096111599 -3.4580533251 O 3.0991245363 1.3341823011 -4.9905382243 H 2.6809683512 0.7242878151 -5.6377878225 H 2.8374319242 2.2519608297 -5.2255656152 O 4.1953706086 0.3151537950 -1.3442262878 H 4.9805934947 -0.0026393862 -0.8703825958 H 3.3694827961 0.2138043812 -0.8004846838 N -15.1046317927 0.4549326861 20.5842953751 H -14.4897781031 1.3070103671 20.7188449019 H -15.8245875838 0.5920311846 19.8372453994 H -15.6236409403 0.3234717224 21.4712935140 23 # ORCA AIMD Position Step 1661, t=1661.00 fs, E_Pot=-756.30152025 Hartree Al 3.4885171129 0.8256492801 -3.1134686984 O 3.5694852187 2.7589260454 -2.7845545835 H 4.3905285499 3.2894349440 -2.6389087049 H 2.8830844330 3.1405178309 -2.2062356488 O 5.4284843363 0.9522997408 -3.7215766745 H 5.6168541717 1.1655715752 -4.6641981436 H 6.2899120669 0.7790759142 -3.2702044879 O 1.9572502429 0.6630528819 -2.3324313969 H 1.0133099512 0.7857481998 -2.4774633414 H -14.5027767770 -0.3635470812 20.4617114283 O 3.5414083626 -1.0331200892 -3.7850329508 H 4.2946935777 -1.5979502531 -4.0484091520 H 2.8122177675 -1.6104128366 -3.4599739575 O 3.1027594538 1.3342788233 -4.9943853466 H 2.6998201932 0.7211112356 -5.6433057467 H 2.8485966921 2.2524684973 -5.2346858203 O 4.2011820874 0.3143669734 -1.3451181653 H 4.9905187914 0.0061527331 -0.8747378331 H 3.3749266629 0.2161177971 -0.7989471986 N -15.0890239352 0.4565669784 20.6038294661 H -14.5032160815 1.3032907678 20.7423077735 H -15.7914625157 0.5750720011 19.8513987050 H -15.6055711473 0.3171689282 21.4892375159 23 # ORCA AIMD Position Step 1662, t=1662.00 fs, E_Pot=-756.30139227 Hartree Al 3.4923405047 0.8246217639 -3.1158701284 O 3.5785644471 2.7600994798 -2.7864204941 H 4.3955061188 3.2817682318 -2.6388684749 H 2.8905865763 3.1393355723 -2.2051368368 O 5.4298629704 0.9537086672 -3.7246597489 H 5.6178258914 1.1587867184 -4.6634230914 H 6.2915604869 0.7746509439 -3.2744960767 O 1.9619827782 0.6636920312 -2.3349651810 H 1.0177339903 0.7770392594 -2.4888817246 H -14.4922694089 -0.3712619878 20.4742056150 O 3.5469621941 -1.0315233743 -3.7886321236 H 4.3035011495 -1.5943465914 -4.0442286345 H 2.8157445293 -1.6109830511 -3.4619815506 O 3.1065372836 1.3344307241 -4.9981418193 H 2.7177587406 0.7171766450 -5.6497321458 H 2.8588635489 2.2528686697 -5.2439605391 O 4.2066759245 0.3137665368 -1.3461866008 H 5.0029219471 0.0132607751 -0.8760455497 H 3.3828063905 0.2180096459 -0.7981596648 N -15.0737861804 0.4586287728 20.6238364536 H -14.5162628531 1.3002324540 20.7627593283 H -15.7571682980 0.5588100096 19.8630146373 H -15.5893640598 0.3099778318 21.5094993629 23 # ORCA AIMD Position Step 1663, t=1663.00 fs, E_Pot=-756.30096978 Hartree Al 3.4961672366 0.8235321029 -3.1182097332 O 3.5879195167 2.7612812477 -2.7883936401 H 4.4013668104 3.2751305606 -2.6390538765 H 2.8947101218 3.1380621394 -2.2023261098 O 5.4311968446 0.9550756413 -3.7275790708 H 5.6199398621 1.1525046676 -4.6640844360 H 6.2904652222 0.7710893326 -3.2801953645 O 1.9668941318 0.6642535516 -2.3374997421 H 1.0197988770 0.7685787632 -2.5011179578 H -14.4769030496 -0.3825754224 20.4844173936 O 3.5523157793 -1.0298816140 -3.7921823325 H 4.3134670540 -1.5924112254 -4.0404531086 H 2.8204953209 -1.6105626259 -3.4645495357 O 3.1104863821 1.3346515876 -5.0017638555 H 2.7344387954 0.7123391343 -5.6575462277 H 2.8681208289 2.2530487166 -5.2535078589 O 4.2119493898 0.3133300328 -1.3474244160 H 5.0164616195 0.0191689235 -0.8748641593 H 3.3928752078 0.2193529302 -0.7977569990 N -15.0590133772 0.4604218097 20.6443473429 H -14.5236991554 1.3036784888 20.7809934132 H -15.7248912573 0.5442237233 19.8704861417 H -15.5755508106 0.3019406230 21.5313397973 23 # ORCA AIMD Position Step 1664, t=1664.00 fs, E_Pot=-756.30082866 Hartree Al 3.5000042117 0.8223983221 -3.1204938302 O 3.5972683931 2.7623998284 -2.7904162645 H 4.4105589063 3.2712330824 -2.6389028917 H 2.8973751058 3.1358932474 -2.1993030386 O 5.4324370894 0.9563847717 -3.7302714627 H 5.6233498564 1.1471275103 -4.6678060350 H 6.2875269759 0.7682080796 -3.2866946443 O 1.9718703458 0.6647515085 -2.3400453683 H 1.0211041586 0.7601913170 -2.5138916355 H -14.4581954649 -0.3928950279 20.4939801581 O 3.5574781865 -1.0282469636 -3.7956860594 H 4.3240134754 -1.5918232752 -4.0368988108 H 2.8269441959 -1.6088400238 -3.4678894719 O 3.1146046082 1.3349172639 -5.0052599737 H 2.7499641898 0.7070981924 -5.6664841992 H 2.8763088729 2.2528447373 -5.2633839218 O 4.2172122158 0.3130123265 -1.3488031006 H 5.0287857986 0.0247452848 -0.8724594830 H 3.4041672234 0.2199769976 -0.7969534619 N -15.0446930410 0.4613071581 20.6653196131 H -14.5222647580 1.3170737220 20.7976678607 H -15.6964983561 0.5319219949 19.8736366064 H -15.5640982285 0.2932879180 21.5533430383 23 # ORCA AIMD Position Step 1665, t=1665.00 fs, E_Pot=-756.30092815 Hartree Al 3.5038577127 0.8212408746 -3.1227290908 O 3.6064148020 2.7634480655 -2.7924075234 H 4.4238470645 3.2707679244 -2.6380759456 H 2.9007671390 3.1320070226 -2.1976998277 O 5.4335064930 0.9576538580 -3.7328023518 H 5.6278466396 1.1427076110 -4.6745984251 H 6.2844601788 0.7656234051 -3.2929334012 O 1.9767659845 0.6652017599 -2.3426194502 H 1.0237308587 0.7516815637 -2.5268106721 H -14.4378309295 -0.3978825800 20.5045468190 O 3.5625376699 -1.0266620420 -3.7991760285 H 4.3340690238 -1.5918539558 -4.0332374617 H 2.8347806112 -1.6060904968 -3.4718663892 O 3.1188668335 1.3351739601 -5.0086791539 H 2.7647423572 0.7024092307 -5.6757150106 H 2.8834072552 2.2521058251 -5.2735811644 O 4.2226789311 0.3127708040 -1.3502972009 H 5.0377740872 0.0307785668 -0.8700998915 H 3.4154221965 0.2197329910 -0.7948747403 N -15.0307032185 0.4610434570 20.6866168426 H -14.5122732321 1.3388077851 20.8128800173 H -15.6720493581 0.5221408716 19.8742390277 H -15.5546088104 0.2844089886 21.5739267685 23 # ORCA AIMD Position Step 1666, t=1666.00 fs, E_Pot=-756.30077525 Hartree Al 3.5077353389 0.8200826453 -3.1249222852 O 3.6153387289 2.7644755050 -2.7942991293 H 4.4397634010 3.2730628084 -2.6366109762 H 2.9064422936 3.1260226953 -2.1985565665 O 5.4343458875 0.9589209632 -3.7353356460 H 5.6328942665 1.1389907868 -4.6829026443 H 6.2830259049 0.7629200892 -3.2978390342 O 1.9814731220 0.6656138374 -2.3452352086 H 1.0291350983 0.7429578815 -2.5395469561 H -14.4168853348 -0.3948320407 20.5174416925 O 3.5676198304 -1.0251435139 -3.8026988739 H 4.3425848572 -1.5917371947 -4.0291806517 H 2.8430544501 -1.6030562302 -3.4760674912 O 3.1232420436 1.3353622561 -5.0120836644 H 2.7792173994 0.6992572901 -5.6842661706 H 2.8894275502 2.2507351897 -5.2840216687 O 4.2284704553 0.3125819390 -1.3518937891 H 5.0425022308 0.0376501338 -0.8685108059 H 3.4256662335 0.2185674638 -0.7909872947 N -15.0168628836 0.4598336879 20.7080221210 H -14.4969571585 1.3629103369 20.8263329110 H -15.6502672206 0.5148655042 19.8754991586 H -15.5465733120 0.2757626057 21.5918627735 23 # ORCA AIMD Position Step 1667, t=1667.00 fs, E_Pot=-756.30041470 Hartree Al 3.5116470042 0.8189436792 -3.1270793497 O 3.6241857342 2.7655486490 -2.7960690776 H 4.4554092852 3.2765449512 -2.6348297178 H 2.9147446085 3.1182266468 -2.2018762172 O 5.4349577652 0.9602214844 -3.7380510334 H 5.6378264469 1.1355874161 -4.6904200688 H 6.2841306731 0.7598582604 -3.3008226459 O 1.9859674554 0.6659908445 -2.3478944600 H 1.0374945337 0.7340515097 -2.5519969801 H -14.3954763491 -0.3832114900 20.5334667947 O 3.5728335708 -1.0236795578 -3.8062963757 H 4.3490134536 -1.5910103131 -4.0246066968 H 2.8505819640 -1.6006196022 -3.4799882486 O 3.1277087473 1.3354432938 -5.0155198381 H 2.7936518670 0.6981979274 -5.6914966266 H 2.8944066818 2.2487492645 -5.2945841771 O 4.2345621962 0.3124451252 -1.3535897358 H 5.0436458624 0.0452399195 -0.8676254206 H 3.4346524765 0.2165711695 -0.7854189492 N -15.0030162115 0.4581312226 20.7292852874 H -14.4804026143 1.3823010370 20.8378477582 H -15.6294889791 0.5099351895 19.8808422258 H -15.5395818606 0.2677572853 21.6066240745 23 # ORCA AIMD Position Step 1668, t=1668.00 fs, E_Pot=-756.30031967 Hartree Al 3.5156026550 0.8178432702 -3.1292050176 O 3.6331794826 2.7666996881 -2.7977528388 H 4.4678630482 3.2795857323 -2.6331185148 H 2.9247923124 3.1095036880 -2.2066696586 O 5.4354247299 0.9615641418 -3.7410541836 H 5.6420904679 1.1322059536 -4.6952788546 H 6.2873046276 0.7565202445 -3.3020519986 O 1.9903149545 0.6663298676 -2.3505850814 H 1.0476140844 0.7250999514 -2.5643245823 H -14.3727213782 -0.3646191389 20.5528417622 O 3.5782193821 -1.0222436279 -3.8099856788 H 4.3535888673 -1.5897262564 -4.0196344530 H 2.8564930008 -1.5993699158 -3.4832746547 O 3.1322629921 1.3354154576 -5.0190003219 H 2.8080060050 0.6991068321 -5.6973637705 H 2.8984081876 2.2462523039 -5.3050954065 O 4.2407931035 0.3123776584 -1.3553852683 H 5.0432893324 0.0530102660 -0.8666530778 H 3.4429052190 0.2139753726 -0.7789943872 N -14.9890901918 0.4564286273 20.7501793719 H -14.4658460236 1.3917039842 20.8477013881 H -15.6085131597 0.5071031583 19.8927417915 H -15.5334283871 0.2606679669 21.6184849978 23 # ORCA AIMD Position Step 1669, t=1669.00 fs, E_Pot=-756.30074910 Hartree Al 3.5196117119 0.8167986284 -3.1313030849 O 3.6425145798 2.7678981579 -2.7994330366 H 4.4754393017 3.2812418238 -2.6317077161 H 2.9348764363 3.1010638051 -2.2113308721 O 5.4358833959 0.9629247913 -3.7443350522 H 5.6454132599 1.1287852681 -4.6968118061 H 6.2909352995 0.7532780560 -3.3023193669 O 1.9946345057 0.6666262527 -2.3532838117 H 1.0574727615 0.7162789473 -2.5768841619 H -14.3469680592 -0.3422966093 20.5752588033 O 3.5837272513 -1.0208165613 -3.8137498678 H 4.3572420600 -1.5884135982 -4.0145766850 H 2.8606347840 -1.5992923564 -3.4859025689 O 3.1369155969 1.3353146945 -5.0225014918 H 2.8219604204 0.7011916550 -5.7024297904 H 2.9015159593 2.2434276582 -5.3153405664 O 4.2469398102 0.3124011558 -1.3572750075 H 5.0440915767 0.0602847677 -0.8645089886 H 3.4513369758 0.2110893176 -0.7729251569 N -14.9751039931 0.4551309542 20.7705485062 H -14.4550012267 1.3889361914 20.8566521952 H -15.5870317171 0.5060496941 19.9120086221 H -15.5280763514 0.2546102197 21.6283721513 23 # ORCA AIMD Position Step 1670, t=1670.00 fs, E_Pot=-756.30146237 Hartree Al 3.5236846376 0.8158252765 -3.1333785197 O 3.6522641123 2.7690560728 -2.8012026367 H 4.4783143405 3.2816203334 -2.6305473802 H 2.9432824374 3.0939993196 -2.2143453336 O 5.4364680781 0.9642562740 -3.7477794978 H 5.6478552346 1.1255214182 -4.6957982810 H 6.2930989161 0.7506082850 -3.3026040563 O 1.9990309514 0.6668775214 -2.3559656004 H 1.0652094316 0.7077309811 -2.5900240154 H -14.3164238041 -0.3201354568 20.6000856890 O 3.5892383307 -1.0194034859 -3.8175445363 H 4.3612044103 -1.5878158231 -4.0098137989 H 2.8636052493 -1.5997645075 -3.4881896276 O 3.1416823046 1.3351985024 -5.0259788813 H 2.8350640167 0.7032835153 -5.7075880297 H 2.9038303184 2.2405046990 -5.3250755360 O 4.2528271590 0.3125231064 -1.3592325319 H 5.0480569925 0.0666250405 -0.8604978718 H 3.4607020112 0.2082093094 -0.7683394718 N -14.9611418340 0.4544552431 20.7903359830 H -14.4479006374 1.3752872156 20.8658374912 H -15.5657204582 0.5063786040 19.9375369107 H -15.5235202219 0.2495681575 21.6375668155 23 # ORCA AIMD Position Step 1671, t=1671.00 fs, E_Pot=-756.30175540 Hartree Al 3.5278284789 0.8149366022 -3.1354356432 O 3.6623316582 2.7700576096 -2.8031212918 H 4.4784588574 3.2818494828 -2.6292849769 H 2.9491687607 3.0888463639 -2.2150254114 O 5.4372583950 0.9655078303 -3.7512184942 H 5.6497545743 1.1227938484 -4.6941763084 H 6.2924653293 0.7488613215 -3.3036001947 O 2.0035343167 0.6670881475 -2.3586205312 H 1.0701712185 0.6994997699 -2.6038525742 H -14.2801376917 -0.3012990933 20.6266936580 O 3.5946227743 -1.0180390240 -3.8213198258 H 4.3664590365 -1.5885150362 -4.0056266229 H 2.8664204078 -1.5998439318 -3.4906349949 O 3.1465721574 1.3351205398 -5.0293944343 H 2.8469591766 0.7042951428 -5.7136280747 H 2.9054600005 2.2377022988 -5.3340523280 O 4.2584159368 0.3127241628 -1.3611999771 H 5.0555828843 0.0721086061 -0.8548571402 H 3.4711972782 0.2055372749 -0.7659055664 N -14.9473019992 0.4543285707 20.8095898917 H -14.4429233075 1.3554988750 20.8766365514 H -15.5460611018 0.5076115856 19.9664786763 H -15.5196061576 0.2454577240 21.6473352028 23 # ORCA AIMD Position Step 1672, t=1672.00 fs, E_Pot=-756.30114953 Hartree Al 3.5320517451 0.8141449958 -3.1374810601 O 3.6724706597 2.7707961249 -2.8051856445 H 4.4789096351 3.2836647991 -2.6273793382 H 2.9530703801 3.0854135944 -2.2138908558 O 5.4382547579 0.9666433786 -3.7545004201 H 5.6515491725 1.1210221051 -4.6942057816 H 6.2888651181 0.7481172320 -3.3054264112 O 2.0080775695 0.6672660298 -2.3612622551 H 1.0732560953 0.6915655061 -2.6180997001 H -14.2390072934 -0.2870260268 20.6547514694 O 3.5998053017 -1.0167817984 -3.8250428306 H 4.3732516041 -1.5905820640 -4.0020967052 H 2.8699987425 -1.5987038654 -3.4936855431 O 3.1515794411 1.3351035472 -5.0327465539 H 2.8575582801 0.7036894913 -5.7207750560 H 2.9065163376 2.2351888100 -5.3420335810 O 4.2638229824 0.3129619830 -1.3630953425 H 5.0653444499 0.0773052293 -0.8488320470 H 3.4822972967 0.2031388629 -0.7656389830 N -14.9336389837 0.4543471908 20.8284342527 H -14.4371102909 1.3370511212 20.8904992628 H -15.5298505715 0.5091959837 19.9949904516 H -15.5158792104 0.2422013834 21.6586274834 23 # ORCA AIMD Position Step 1673, t=1673.00 fs, E_Pot=-756.30030778 Hartree Al 3.5363647767 0.8134626798 -3.1395229057 O 3.6823948663 2.7712134215 -2.8073332042 H 4.4823789395 3.2885828982 -2.6243556868 H 2.9565806733 3.0829848959 -2.2123654428 O 5.4393872531 0.9676555538 -3.7575631803 H 5.6535448837 1.1204797799 -4.6973710003 H 6.2833734914 0.7481478044 -3.3075874719 O 2.0125335955 0.6674193447 -2.3639243306 H 1.0763925268 0.6838900656 -2.6322100398 H -14.1959037085 -0.2765083931 20.6842416446 O 3.6047996697 -1.0156980120 -3.8287112538 H 4.3809900213 -1.5934969763 -3.9990981198 H 2.8747358389 -1.5959793289 -3.4975430728 O 3.1566823580 1.3351288471 -5.0360808175 H 2.8670964565 0.7016678776 -5.7285238303 H 2.9071021621 2.2330577625 -5.3488144260 O 4.2692588814 0.3131893903 -1.3648436933 H 5.0751642589 0.0829818108 -0.8441235822 H 3.4928962747 0.2009489711 -0.7669741803 N -14.9201256336 0.4539307954 20.8470119456 H -14.4273296350 1.3278348163 20.9086676425 H -15.5183830641 0.5105284835 20.0195371915 H -15.5115679387 0.2397650934 21.6719225211 23 # ORCA AIMD Position Step 1674, t=1674.00 fs, E_Pot=-756.30020253 Hartree Al 3.5407816885 0.8129016505 -3.1415710779 O 3.6919201039 2.7713310839 -2.8094669831 H 4.4897772565 3.2969678218 -2.6201282253 H 2.9614910011 3.0807531916 -2.2120433071 O 5.4405502231 0.9685676697 -3.7604682022 H 5.6557520738 1.1211723456 -4.7036138122 H 6.2779369652 0.7485017920 -3.3091806342 O 2.0167808441 0.6675528345 -2.3666400747 H 1.0814001819 0.6764696432 -2.6456102143 H -14.1547577938 -0.2678504451 20.7152114178 O 3.6096960629 -1.0148391969 -3.8323487708 H 4.3885520402 -1.5963686760 -3.9963964817 H 2.8803437239 -1.5918963967 -3.5020989220 O 3.1618474339 1.3351478267 -5.0394740210 H 2.8760169734 0.6990031892 -5.7358338555 H 2.9073125116 2.2313066247 -5.3542249729 O 4.2749235891 0.3133736062 -1.3664054650 H 5.0831605633 0.0897448977 -0.8421471769 H 3.5017435575 0.1988319973 -0.7690872823 N -14.9066317733 0.4526742029 20.8654109423 H -14.4123536946 1.3321965335 20.9318085900 H -15.5115573697 0.5110011090 20.0383459745 H -15.5057243190 0.2381414923 21.6872637934 23 # ORCA AIMD Position Step 1675, t=1675.00 fs, E_Pot=-756.30049775 Hartree Al 3.5453123716 0.8124724528 -3.1436314439 O 3.7010426439 2.7712504623 -2.8114898622 H 4.4997376880 3.3076782736 -2.6151477883 H 2.9689198925 3.0781922143 -2.2139724431 O 5.4416526163 0.9694192256 -3.7633675252 H 5.6579069294 1.1228427538 -4.7113608219 H 6.2745283929 0.7487196485 -3.3093541110 O 2.0207615132 0.6676688178 -2.3694299713 H 1.0891606928 0.6693349827 -2.6579479918 H -14.1192226522 -0.2592592326 20.7475182215 O 3.6146143946 -1.0142224942 -3.8359916862 H 4.3948709518 -1.5983612727 -3.9937822749 H 2.8859510625 -1.5871736499 -3.5069800672 O 3.1670403190 1.3351081613 -5.0429998717 H 2.8847529572 0.6965856161 -5.7416327523 H 2.9072146137 2.2298833034 -5.3581527571 O 4.2809156899 0.3135056302 -1.3677861264 H 5.0886141823 0.0978097882 -0.8434523920 H 3.5079497476 0.1966634200 -0.7713205477 N -14.8929436645 0.4506234807 20.8836273357 H -14.3942133070 1.3482996650 20.9597482164 H -15.5075334082 0.5100557706 20.0520771820 H -15.4974500791 0.2372916960 21.7043941466 23 # ORCA AIMD Position Step 1676, t=1676.00 fs, E_Pot=-756.30032999 Hartree Al 3.5499663803 0.8121841371 -3.1457081077 O 3.7099125522 2.7711079826 -2.8133353262 H 4.5095015735 3.3185757308 -2.6102568165 H 2.9788825534 3.0752410549 -2.2183113219 O 5.4426663573 0.9702416535 -3.7664187841 H 5.6596601842 1.1251112578 -4.7183789631 H 6.2742013990 0.7485859856 -3.3078197574 O 2.0245069800 0.6677673462 -2.3722907048 H 1.0991661778 0.6625407274 -2.6692482967 H -14.0916471490 -0.2498127489 20.7807309754 O 3.6196500174 -1.0138265050 -3.8396710624 H 4.3994214025 -1.5990540544 -3.9911780949 H 2.8904966331 -1.5827059835 -3.5117300943 O 3.1722380805 1.3349787213 -5.0466990283 H 2.8935428868 0.6950016500 -5.7452743674 H 2.9068571645 2.2287025700 -5.3605478719 O 4.2871888041 0.3135993174 -1.3690283052 H 5.0922380166 0.1069496888 -0.8475345199 H 3.5114172491 0.1944058506 -0.7735185290 N -14.8788553188 0.4482198396 20.9016056280 H -14.3771690931 1.3696448600 20.9915297906 H -15.5032857956 0.5072465045 20.0632421762 H -15.4860727576 0.2371091785 21.7228945696 23 # ORCA AIMD Position Step 1677, t=1677.00 fs, E_Pot=-756.29975688 Hartree Al 3.5547515598 0.8120408823 -3.1478021719 O 3.7187470594 2.7710145915 -2.8149923351 H 4.5164580722 3.3275271490 -2.6063360985 H 2.9902380991 3.0722961277 -2.2242994633 O 5.4436456388 0.9710400723 -3.7697044609 H 5.6607953937 1.1276450734 -4.7228282289 H 6.2765738234 0.7482684136 -3.3051170251 O 2.0281281294 0.6678493910 -2.3752017779 H 1.1097945291 0.6561283395 -2.6798843232 H -14.0725387217 -0.2397419790 20.8141743123 O 3.6248319111 -1.0136038166 -3.8433999666 H 4.4024551915 -1.5986246353 -3.9886645396 H 2.8932192237 -1.5791679645 -3.5160296776 O 3.1774392467 1.3347631968 -5.0505629925 H 2.9023405517 0.6942693308 -5.7468239659 H 2.9062568264 2.2277034652 -5.3614481458 O 4.2935690041 0.3136839164 -1.3701993881 H 5.0959094549 0.1166136167 -0.8530016340 H 3.5129053868 0.1921234224 -0.7760774552 N -14.8642729466 0.4460443208 20.9193120803 H -14.3654506885 1.3888677307 21.0257411493 H -15.4956722181 0.5022859772 20.0748840606 H -15.4712695658 0.2374020095 21.7423199156 23 # ORCA AIMD Position Step 1678, t=1678.00 fs, E_Pot=-756.29950639 Hartree Al 3.5596769853 0.8120435455 -3.1499148239 O 3.7277296483 2.7710128292 -2.8165020114 H 4.5193117210 3.3332365017 -2.6039904448 H 3.0011195358 3.0700216740 -2.2306247491 O 5.4447023218 0.9717891910 -3.7731934062 H 5.6613664816 1.1302969156 -4.7240498158 H 6.2800882598 0.7482464259 -3.3024402715 O 2.0317650085 0.6679181506 -2.3781323042 H 1.1189991656 0.6501022375 -2.6904086870 H -14.0604516227 -0.2304230263 20.8470205523 O 3.6301030348 -1.0135036149 -3.8471650022 H 4.4049061164 -1.5977922536 -3.9864361127 H 2.8940646879 -1.5767049516 -3.5198743134 O 3.1826626935 1.3344994037 -5.0545345315 H 2.9108382301 0.6938430578 -5.7470372700 H 2.9053954889 2.2268490389 -5.3609712585 O 4.2998267675 0.3137911214 -1.3713735354 H 5.1018458808 0.1261804271 -0.8581155775 H 3.5137148221 0.1899308681 -0.7796743021 N -14.8492594547 0.4446100203 20.9367840851 H -14.3616880109 1.4005905995 21.0608744939 H -15.4824234072 0.4950811244 20.0893194687 H -15.4531485029 0.2378849628 21.7623076977 23 # ORCA AIMD Position Step 1679, t=1679.00 fs, E_Pot=-756.30000190 Hartree Al 3.5647483606 0.8121905457 -3.1520465251 O 3.7369230432 2.7710697199 -2.8179293092 H 4.5186233828 3.3356756588 -2.6033732375 H 3.0097077381 3.0690219784 -2.2360439382 O 5.4459491123 0.9724447978 -3.7767570131 H 5.6617135478 1.1331516659 -4.7227860877 H 6.2828797802 0.7490757908 -3.3011285607 O 2.0355170163 0.6679773463 -2.3810624536 H 1.1253970352 0.6444585806 -2.7011868548 H -14.0524307642 -0.2240056649 20.8784142390 O 3.6353411552 -1.0134920013 -3.8509297069 H 4.4079769110 -1.5975202686 -3.9847212221 H 2.8937268367 -1.5749232007 -3.5235743053 O 3.1879372014 1.3342425739 -5.0585252193 H 2.9185769461 0.6928799393 -5.7470580834 H 2.9042308451 2.2261337161 -5.3593163748 O 4.3057854414 0.3139414895 -1.3726066364 H 5.1114047777 0.1352366695 -0.8615773581 H 3.5151269339 0.1879172689 -0.7848276255 N -14.8340057103 0.4442596392 20.9541409049 H -14.3664541126 1.4024640005 21.0955615628 H -15.4626958198 0.4857462491 20.1074321010 H -15.4322454358 0.2381800908 21.7825908602 23 # ORCA AIMD Position Step 1680, t=1680.00 fs, E_Pot=-756.30083363 Hartree Al 3.5699658775 0.8124774171 -3.1541966374 O 3.7462250944 2.7710975580 -2.8193254715 H 4.5166573408 3.3360719498 -2.6041545416 H 3.0150432126 3.0695228795 -2.2400083509 O 5.4474479369 0.9729623834 -3.7802235216 H 5.6623603695 1.1364872047 -4.7208633610 H 6.2836995142 0.7511302769 -3.3021051020 O 2.0393943776 0.6680301960 -2.3839979681 H 1.1289921242 0.6392098841 -2.7121367559 H -14.0449288348 -0.2226541104 20.9076439021 O 3.6404142521 -1.0135633991 -3.8546499520 H 4.4125521318 -1.5985790839 -3.9836692731 H 2.8933342906 -1.5731425383 -3.5276064678 O 3.1932879451 1.3340397525 -5.0624461771 H 2.9251347497 0.6906772377 -5.7479311730 H 2.9027009963 2.2255563489 -5.3567483745 O 4.3114040929 0.3141367981 -1.3739184712 H 5.1242030500 0.1437584478 -0.8631128025 H 3.5179547044 0.1860779199 -0.7915789347 N -14.8187526974 0.4450953223 20.9715646615 H -14.3783275717 1.3954052946 21.1287599456 H -15.4372479617 0.4745889426 20.1284321840 H -15.4095275688 0.2378095904 21.8030391571 23 # ORCA AIMD Position Step 1681, t=1681.00 fs, E_Pot=-756.30108568 Hartree Al 3.5753270545 0.8129001040 -3.1563655497 O 3.7553936165 2.7709920524 -2.8206984442 H 4.5165555634 3.3364162798 -2.6056784906 H 3.0175144603 3.0712218705 -2.2429947918 O 5.4491879636 0.9733140334 -3.7834521888 H 5.6638135599 1.1406541032 -4.7203744573 H 6.2824652710 0.7544506649 -3.3055328367 O 2.0433201866 0.6680780168 -2.3869702711 H 1.1311313900 0.6343964685 -2.7227296117 H -14.0351567176 -0.2274440261 20.9343220351 O 3.6452439825 -1.0137409747 -3.8582941779 H 4.4187259359 -1.6011748802 -3.9832708082 H 2.8939480767 -1.5707684187 -3.5323950478 O 3.1987268550 1.3339052675 -5.0662418550 H 2.9303084154 0.6870950865 -5.7501312600 H 2.9007303617 2.2250772243 -5.3535588914 O 4.3167923451 0.3143641283 -1.3752998421 H 5.1381882248 0.1520690851 -0.8634674357 H 3.5222863447 0.1842789243 -0.7993686269 N -14.8036911053 0.4469021979 20.9892711137 H -14.3941269506 1.3836089814 21.1599571607 H -15.4082627999 0.4620432247 20.1500361928 H -15.3862882786 0.2362097837 21.8236268233 23 # ORCA AIMD Position Step 1682, t=1682.00 fs, E_Pot=-756.30039311 Hartree Al 3.5808283640 0.8134541024 -3.1585541296 O 3.7641550001 2.7706838113 -2.8220113733 H 4.5209768651 3.3385111670 -2.6073005831 H 3.0185898038 3.0734510962 -2.2462077429 O 5.4510955742 0.9735019313 -3.7864036619 H 5.6663300190 1.1458905363 -4.7226422976 H 6.2803525452 0.7587232162 -3.3107602758 O 2.0471840742 0.6681203176 -2.3900266162 H 1.1337498457 0.6300866034 -2.7322230460 H -14.0221850822 -0.2374688689 20.9584557408 O 3.6498422502 -1.0140637857 -3.8618567551 H 4.4257148589 -1.6048531949 -3.9833675776 H 2.8961186423 -1.5676022037 -3.5381268299 O 3.2042499937 1.3338115639 -5.0699066566 H 2.9341860697 0.6827192399 -5.7533749983 H 2.8982524530 2.2246011397 -5.3500414805 O 4.3221477714 0.3146100282 -1.3767419410 H 5.1506289227 0.1605919952 -0.8638333679 H 3.5275587908 0.1822883739 -0.8071751192 N -14.7888898773 0.4491342609 21.0074700932 H -14.4094809804 1.3738794604 21.1892719233 H -15.3787220371 0.4485755515 20.1691843127 H -15.3639289566 0.2327912451 21.8443163627 23 # ORCA AIMD Position Step 1683, t=1683.00 fs, E_Pot=-756.29959410 Hartree Al 3.5864659813 0.8141351815 -3.1607630774 O 3.7723416606 2.7701831618 -2.8231973824 H 4.5306848445 3.3429195713 -2.6087809993 H 3.0200666016 3.0755178992 -2.2509518382 O 5.4530713632 0.9735588131 -3.7891666792 H 5.6697771882 1.1521847992 -4.7275321545 H 6.2793546105 0.7634071607 -3.3165938099 O 2.0509080693 0.6681569440 -2.3932095432 H 1.1383676045 0.6263395647 -2.7400217413 H -14.0069310802 -0.2499104875 20.9803818477 O 3.6543005010 -1.0145641464 -3.8653580056 H 4.4322402386 -1.6087569599 -3.9837289228 H 2.8996860423 -1.5639501478 -3.5446840929 O 3.2098424911 1.3337034306 -5.0734752266 H 2.9370724718 0.6786382366 -5.7568293758 H 2.8952196760 2.2239694788 -5.3464526109 O 4.3276568927 0.3148709160 -1.3782615276 H 5.1593637427 0.1696183765 -0.8651303401 H 3.5328985533 0.1798462326 -0.8138536753 N -14.7742979144 0.4510783688 21.0263096480 H -14.4200840041 1.3733927075 21.2172170771 H -15.3513435542 0.4346071437 20.1833233645 H -15.3437046331 0.2270454237 21.8649237789 23 # ORCA AIMD Position Step 1684, t=1684.00 fs, E_Pot=-756.29959383 Hartree Al 3.5922350551 0.8149387623 -3.1629919096 O 3.7799643007 2.7695851902 -2.8241864674 H 4.5440919593 3.3485624000 -2.6104380648 H 3.0232799502 3.0770274940 -2.2580268002 O 5.4550428601 0.9735332593 -3.7919144507 H 5.6736801703 1.1592594536 -4.7335663194 H 6.2813838993 0.7679750040 -3.3218466658 O 2.0544899880 0.6681900482 -2.3965369449 H 1.1453327550 0.6231758777 -2.7459523712 H -13.9911128866 -0.2611117232 21.0006053092 O 3.6587417442 -1.0152463974 -3.8688309804 H 4.4371306034 -1.6120581292 -3.9841621566 H 2.9038871875 -1.5605179734 -3.5517014067 O 3.2154839841 1.3335268237 -5.0769921537 H 2.9393180930 0.6759761573 -5.7595706914 H 2.8916302794 2.2229682700 -5.3429912161 O 4.3334038294 0.3151552564 -1.3799051437 H 5.1636619496 0.1791686664 -0.8675208836 H 3.5376433353 0.1767707465 -0.8185613868 N -14.7597981334 0.4521985389 21.0458326185 H -14.4234142972 1.3857961240 21.2439644885 H -15.3275138607 0.4205523599 20.1917979339 H -15.3265146166 0.2186979869 21.8850284999 23 # ORCA AIMD Position Step 1685, t=1685.00 fs, E_Pot=-756.29992588 Hartree Al 3.5981233084 0.8158582856 -3.1652354107 O 3.7871808284 2.7690195123 -2.8249389304 H 4.5581834437 3.3533618969 -2.6129181027 H 3.0285914983 3.0780538345 -2.2674062742 O 5.4570127687 0.9734647863 -3.7948140786 H 5.6774273441 1.1667032238 -4.7387284291 H 6.2872644886 0.7721712581 -3.3259376606 O 2.0580113966 0.6682259268 -2.3999981424 H 1.1537190967 0.6205542822 -2.7503215519 H -13.9761480233 -0.2678212067 21.0196618615 O 3.6632631095 -1.0160796317 -3.8723050772 H 4.4398507021 -1.6143498268 -3.9845852317 H 2.9076932583 -1.5581298787 -3.5587201928 O 3.2211571281 1.3332555782 -5.0804823185 H 2.9411433699 0.6754124155 -5.7610457752 H 2.8875104916 2.2213942235 -5.3397896130 O 4.3393268310 0.3154775794 -1.3817367596 H 5.1644822587 0.1890112427 -0.8702761816 H 3.5417148454 0.1730318836 -0.8210684985 N -14.7452736284 0.4524054935 21.0659731044 H -14.4196708400 1.4085026203 21.2687366861 H -15.3068481563 0.4068998211 20.1964506267 H -15.3127523450 0.2078365302 21.9039442970 23 # ORCA AIMD Position Step 1686, t=1686.00 fs, E_Pot=-756.29973494 Hartree Al 3.6041148507 0.8168844334 -3.1674858269 O 3.7942095513 2.7685811866 -2.8254695501 H 4.5700274037 3.3553404993 -2.6168055517 H 3.0353095583 3.0791325463 -2.2782496258 O 5.4590765858 0.9733664137 -3.7979477116 H 5.6805082353 1.1741520285 -4.7414524484 H 6.2962231039 0.7761195686 -3.3291764483 O 2.0616106524 0.6682740990 -2.4035613079 H 1.1617136526 0.6183858007 -2.7537847305 H -13.9624655245 -0.2680621160 21.0380353126 O 3.6678917410 -1.0170091230 -3.8757920926 H 4.4407244563 -1.6158199720 -3.9850578056 H 2.9103167071 -1.5573612523 -3.5653981252 O 3.2268545652 1.3329042747 -5.0839355293 H 2.9425497759 0.6769229173 -5.7613135405 H 2.8829239973 2.2191072412 -5.3369224601 O 4.3452401997 0.3158511608 -1.3838203115 H 5.1640707059 0.1987646596 -0.8720215499 H 3.5457065371 0.1687768840 -0.8218050060 N -14.7306716999 0.4520030760 21.0865934017 H -14.4109571728 1.4342259296 21.2901087768 H -15.2877242456 0.3942537014 20.2008669463 H -15.3023016296 0.1949454843 21.9208557528 23 # ORCA AIMD Position Step 1687, t=1687.00 fs, E_Pot=-756.29924237 Hartree Al 3.6101946619 0.8180061471 -3.1697358813 O 3.8012385557 2.7682854574 -2.8258456843 H 4.5779655890 3.3534942984 -2.6223335368 H 3.0420238448 3.0810894797 -2.2892377595 O 5.4613903652 0.9732217326 -3.8012871779 H 5.6826712560 1.1814526570 -4.7412906251 H 6.3062657077 0.7802141015 -3.3325336010 O 2.0654278580 0.6683451297 -2.4071934197 H 1.1674783228 0.6165673950 -2.7570356288 H -13.9492835244 -0.2614636303 21.0561287422 O 3.6725707479 -1.0179783940 -3.8792807932 H 4.4408134164 -1.6171815241 -3.9857483208 H 2.9116078185 -1.5582633151 -3.5716701906 O 3.2325839064 1.3325238557 -5.0873100263 H 2.9433256606 0.6797977607 -5.7610139400 H 2.8779455841 2.2160787693 -5.3344090869 O 4.3509205148 0.3162801735 -1.3861988745 H 5.1649709781 0.2080921073 -0.8713167871 H 3.5505757641 0.1642635630 -0.8216141635 N -14.7160361068 0.4514377585 21.1075326829 H -14.3997778744 1.4549975644 21.3068746741 H -15.2682716015 0.3832411274 20.2088278897 H -15.2946714811 0.1807906014 21.9350614686 23 # ORCA AIMD Position Step 1688, t=1688.00 fs, E_Pot=-756.29928568 Hartree Al 3.6163462460 0.8192104415 -3.1719782766 O 3.8083463512 2.7680618945 -2.8261620999 H 4.5821878706 3.3482046193 -2.6292640419 H 3.0472832289 3.0847265303 -2.2990978450 O 5.4641056571 0.9729969029 -3.8047190648 H 5.6839612435 1.1887234328 -4.7390756733 H 6.3151572884 0.7848697879 -3.3370701810 O 2.0695403894 0.6684470868 -2.4108844068 H 1.1701703305 0.6150419351 -2.7604145019 H -13.9348007605 -0.2491154092 21.0742567002 O 3.6771827835 -1.0189511718 -3.8827411381 H 4.4414685580 -1.6193540718 -3.9868619908 H 2.9121221646 -1.5603392561 -3.5777523130 O 3.2383612606 1.3321818962 -5.0905493143 H 2.9431535656 0.6829277436 -5.7610811141 H 2.8726486329 2.2124238153 -5.3322326194 O 4.3562202135 0.3167548587 -1.3888683371 H 5.1687208693 0.2168699616 -0.8674372131 H 3.5571424869 0.1597613154 -0.8213626855 N -14.7014945542 0.4510956701 21.1286433246 H -14.3880739519 1.4651298955 21.3186115079 H -15.2471787213 0.3743884905 20.2229815858 H -15.2891762393 0.1662553648 21.9461861465 23 # ORCA AIMD Position Step 1689, t=1689.00 fs, E_Pot=-756.30013743 Hartree Al 3.6225482419 0.8204825149 -3.1742050496 O 3.8154528561 2.7677802509 -2.8265025158 H 4.5846571555 3.3411668725 -2.6369389933 H 3.0503790250 3.0904810007 -2.3071574188 O 5.4673104101 0.9726567077 -3.8080985644 H 5.6846365181 1.1963146491 -4.7365796360 H 6.3214083290 0.7903010343 -3.3433880305 O 2.0739277773 0.6685833541 -2.4146557858 H 1.1704298101 0.6138303287 -2.7637185950 H -13.9167092821 -0.2330821340 21.0926581783 O 3.6816053108 -1.0199257094 -3.8861363797 H 4.4437007730 -1.6229990035 -3.9885457651 H 2.9128281445 -1.5627751311 -3.5840082941 O 3.2441974561 1.3319344737 -5.0936093010 H 2.9417934132 0.6852777753 -5.7622775938 H 2.8670937499 2.2083761276 -5.3303425958 O 4.3611426860 0.3172523103 -1.3917626185 H 5.1750117991 0.2252578436 -0.8608971091 H 3.5656839679 0.1554535718 -0.8216149135 N -14.6872120733 0.4512024574 21.1498097955 H -14.3769297081 1.4624024068 21.3257977806 H -15.2241065907 0.3680072774 20.2440735324 H -15.2851080718 0.1521784407 21.9543412152 23 # ORCA AIMD Position Step 1690, t=1690.00 fs, E_Pot=-756.30118761 Hartree Al 3.6287754824 0.8218070645 -3.1764086579 O 3.8223375245 2.7672993415 -2.8269105036 H 4.5883404874 3.3348105040 -2.6444886133 H 3.0518055984 3.0982256378 -2.3135999365 O 5.4710016020 0.9721823472 -3.8113164528 H 5.6849905794 1.2046346883 -4.7357338047 H 6.3248684879 0.7964065879 -3.3513264931 O 2.0784921789 0.6687528723 -2.4185497503 H 1.1700116951 0.6130176791 -2.7663465693 H -13.8931043528 -0.2155785308 21.1115437489 O 3.6857715998 -1.0209371587 -3.8894390672 H 4.4476764241 -1.6281240254 -3.9908228778 H 2.9146231935 -1.5648037420 -3.5907476719 O 3.2500829484 1.3318018780 -5.0964843101 H 2.9392784730 0.6863360111 -5.7647649075 H 2.8613568260 2.2042216776 -5.3286610557 O 4.3658345727 0.3177454933 -1.3947709786 H 5.1819591757 0.2335910965 -0.8533123112 H 3.5757645635 0.1513931378 -0.8224779562 N -14.6733208761 0.4517535059 21.1709568483 H -14.3665232795 1.4483892641 21.3297417080 H -15.1997566211 0.3641145755 20.2707407979 H -15.2818260395 0.1392511982 21.9601821865 23 # ORCA AIMD Position Step 1691, t=1691.00 fs, E_Pot=-756.30153062 Hartree Al 3.6350018303 0.8231691782 -3.1785819703 O 3.8287472645 2.7665289370 -2.8273804505 H 4.5957813678 3.3312322230 -2.6511883738 H 3.0530341019 3.1073633108 -2.3192618845 O 5.4750957011 0.9715833392 -3.8143573668 H 5.6851559136 1.2139311031 -4.7377038714 H 6.3267808971 0.8027989697 -3.3599892467 O 2.0831208835 0.6689533441 -2.4226103145 H 1.1708628543 0.6126973238 -2.7676488736 H -13.8634343618 -0.1981186355 21.1311550114 O 3.6897028490 -1.0220433375 -3.8926426285 H 4.4526581770 -1.6340259315 -3.9935895958 H 2.9179185897 -1.5660036882 -3.5980751587 O 3.2559852737 1.3317632868 -5.0992180001 H 2.9359870872 0.6862833472 -5.7679662817 H 2.8555407369 2.2002057159 -5.3270752240 O 4.3705072336 0.3182135628 -1.3977819832 H 5.1872561919 0.2422182564 -0.8466668144 H 3.5863656729 0.1475075655 -0.8236717511 N -14.6598524818 0.4524633311 21.1920548793 H -14.3561470518 1.4284096835 21.3324215453 H -15.1756662160 0.3623902349 20.2997693901 H -15.2788010538 0.1279597550 21.9648577326 23 # ORCA AIMD Position Step 1692, t=1692.00 fs, E_Pot=-756.30092215 Hartree Al 3.6412051829 0.8245553297 -3.1807192796 O 3.8345405999 2.7654808412 -2.8278682924 H 4.6075904581 3.3310807908 -2.6568014274 H 3.0557879667 3.1171363959 -2.3251266560 O 5.4794696148 0.9708991950 -3.8173171972 H 5.6850067351 1.2241189387 -4.7423118746 H 6.3292726748 0.8089488600 -3.3680829897 O 2.0877499304 0.6691844476 -2.4268639243 H 1.1741645365 0.6129138441 -2.7672795515 H -13.8289758201 -0.1811160670 21.1517856459 O 3.6934952696 -1.0232975916 -3.8957623763 H 4.4574235145 -1.6396074142 -3.9966786592 H 2.9224622379 -1.5664274330 -3.6058417727 O 3.2618567404 1.3317740997 -5.1018893516 H 2.9325466856 0.6857892701 -5.7708112005 H 2.8497954703 2.1964519483 -5.3254355384 O 4.3753393490 0.3186466202 -1.4007224921 H 5.1893847155 0.2513728320 -0.8424935331 H 3.5962558532 0.1436641569 -0.8247764005 N -14.6467133801 0.4528006008 21.2131053580 H -14.3444186376 1.4105956235 21.3361690856 H -15.1536998536 0.3622221905 20.3269554012 H -15.2756232664 0.1185821416 21.9698575469 23 # ORCA AIMD Position Step 1693, t=1693.00 fs, E_Pot=-756.30025579 Hartree Al 3.6473680262 0.8259536275 -3.1828156040 O 3.8397629370 2.7642698533 -2.8283164958 H 4.6220006259 3.3332292969 -2.6616511273 H 3.0612912841 3.1269495687 -2.3318502147 O 5.4840176817 0.9701861935 -3.8203603820 H 5.6842325128 1.2347712176 -4.7481540906 H 6.3343820590 0.8144007024 -3.3744816274 O 2.0923980075 0.6694492505 -2.4313112664 H 1.1798474778 0.6136362451 -2.7653551882 H -13.7925154716 -0.1641372499 21.1737409568 O 3.6972755907 -1.0247224361 -3.8988272954 H 4.4608895367 -1.6438692582 -3.9999453414 H 2.9274205552 -1.5665385919 -3.6136937091 O 3.2676480965 1.3317931581 -5.1045824022 H 2.9296200693 0.6855830033 -5.7722062439 H 2.8443147508 2.1929586047 -5.3235705931 O 4.3804063889 0.3190426176 -1.4035716263 H 5.1882904527 0.2611362703 -0.8413583201 H 3.6044281529 0.1397612583 -0.8255416697 N -14.6337147596 0.4521923435 21.2340998802 H -14.3300254084 1.4030906854 21.3431100037 H -15.1352470125 0.3628722946 20.3485954748 H -15.2719400858 0.1112386377 21.9767252044 23 # ORCA AIMD Position Step 1694, t=1694.00 fs, E_Pot=-756.30031256 Hartree Al 3.6534756432 0.8273517242 -3.1848652609 O 3.8446106496 2.7630554250 -2.8286857240 H 4.6358543044 3.3354956321 -2.6663739599 H 3.0697754493 3.1365856943 -2.3394855884 O 5.4887058526 0.9694939665 -3.8236342898 H 5.6825371498 1.2452901164 -4.7533554994 H 6.3429641415 0.8189741961 -3.3788051234 O 2.0971608663 0.6697540462 -2.4359258705 H 1.1866088181 0.6147626581 -2.7624237736 H -13.7573338811 -0.1466233674 21.1972491911 O 3.7011437030 -1.0262977268 -3.9018648063 H 4.4626227834 -1.6463259603 -4.0033352799 H 2.9317355015 -1.5669609713 -3.6212103098 O 3.2733202763 1.3318068817 -5.1073539246 H 2.9276802043 0.6860306500 -5.7714861306 H 2.8393199505 2.1896392245 -5.3213136706 O 4.3856471016 0.3194003927 -1.4063533252 H 5.1854656430 0.2714622436 -0.8427205629 H 3.6104821829 0.1358199295 -0.8261435736 N -14.6206235973 0.4503741249 21.2549589552 H -14.3130075345 1.4096197506 21.3545257681 H -15.1204251510 0.3637245053 20.3631092335 H -15.2674286014 0.1059333151 21.9868046492 23 # ORCA AIMD Position Step 1695, t=1695.00 fs, E_Pot=-756.30051546 Hartree Al 3.6595128661 0.8287355377 -3.1868616614 O 3.8493294459 2.7619664731 -2.8289753935 H 4.6462221531 3.3358017030 -2.6715725663 H 3.0804245643 3.1462377118 -2.3474916254 O 5.4935883721 0.9688468417 -3.8271978696 H 5.6798274349 1.2551515886 -4.7564537764 H 6.3541991477 0.8228204777 -3.3816395072 O 2.1021690376 0.6701058380 -2.4406658863 H 1.1925258511 0.6161598074 -2.7592258702 H -13.7262087064 -0.1284458596 21.2224037778 O 3.7051282161 -1.0279686636 -3.9048866835 H 4.4630368567 -1.6471867251 -4.0069078302 H 2.9345999003 -1.5681491173 -3.6280747097 O 3.2788526471 1.3318376408 -5.1102142849 H 2.9268755292 0.6869211182 -5.7686488975 H 2.8350208283 2.1864055852 -5.3185403470 O 4.3908891667 0.3197139993 -1.4091169736 H 5.1834243207 0.2822462366 -0.8452041417 H 3.6146961399 0.1320019274 -0.8271924281 N -14.6072222194 0.4475861744 21.2755062202 H -14.2954230987 1.4271040965 21.3706452395 H -15.1078233683 0.3644373185 20.3717856339 H -15.2616907038 0.1026196914 22.0009324319 23 # ORCA AIMD Position Step 1696, t=1696.00 fs, E_Pot=-756.30017675 Hartree Al 3.6654669805 0.8300900077 -3.1887994747 O 3.8541162750 2.7610539076 -2.8292241005 H 4.6516653770 3.3330619688 -2.6775797289 H 3.0917188363 3.1563597101 -2.3549734547 O 5.4987749867 0.9682394339 -3.8310033816 H 5.6763044400 1.2641014819 -4.7569991593 H 6.3660454275 0.8263038984 -3.3842485037 O 2.1075248431 0.6705088082 -2.4454960476 H 1.1960578818 0.6177222016 -2.7563480223 H -13.7007015904 -0.1101503160 21.2491573643 O 3.7091735012 -1.0296681990 -3.9078844504 H 4.4632425274 -1.6472630759 -4.0108138875 H 2.9358421773 -1.5701380852 -3.6341987681 O 3.2842487578 1.3319362251 -5.1131275952 H 2.9270192847 0.6875044427 -5.7643283688 H 2.8315686025 2.1832496282 -5.3152078962 O 4.3959334032 0.3199717851 -1.4119096775 H 5.1846355638 0.2934002540 -0.8472778521 H 3.6177958639 0.1285528380 -0.8294902364 N -14.5933843823 0.4444216418 21.2955215975 H -14.2804608670 1.4479939603 21.3909914395 H -15.0950608267 0.3648939968 20.3780493946 H -15.2541404552 0.1012682539 22.0192255468 23 # ORCA AIMD Position Step 1697, t=1697.00 fs, E_Pot=-756.29964053 Hartree Al 3.6713326907 0.8313992561 -3.1906768334 O 3.8590485096 2.7602840984 -2.8294887778 H 4.6527714803 3.3275485748 -2.6843907499 H 3.1020656333 3.1674016301 -2.3610878716 O 5.5043691754 0.9676424856 -3.8349267180 H 5.6724193476 1.2722626247 -4.7556974550 H 6.3763074646 0.8298076377 -3.3879796450 O 2.1132479997 0.6709618155 -2.4504061829 H 1.1968845113 0.6194192993 -2.7539354024 H -13.6808106359 -0.0929160316 21.2773525901 O 3.7131664128 -1.0313421865 -3.9108336537 H 4.4645702856 -1.6476115692 -4.0152325339 H 2.9360110388 -1.5725098819 -3.6397473393 O 3.2895355392 1.3321620957 -5.1160304096 H 2.9277022993 0.6867771855 -5.7594987349 H 2.8289983984 2.1802721170 -5.3113667725 O 4.4006569687 0.3201592993 -1.4147457835 H 5.1902879340 0.3049206737 -0.8480953567 H 3.6205949864 0.1256926281 -0.8336946648 N -14.5791282511 0.4415245334 21.3148370274 H -14.2709410496 1.4645806503 21.4148257644 H -15.0797588573 0.3650365869 20.3858101929 H -15.2440240973 0.1018746269 22.0410906396 23 # ORCA AIMD Position Step 1698, t=1698.00 fs, E_Pot=-756.29960587 Hartree Al 3.6771070891 0.8326472434 -3.1924937240 O 3.8640487470 2.7595675689 -2.8298178956 H 4.6519980969 3.3207997027 -2.6917002674 H 3.1104985168 3.1794374890 -2.3654374791 O 5.5104095491 0.9670198876 -3.8388221690 H 5.6687629682 1.2800456567 -4.7540915015 H 6.3836685987 0.8335506012 -3.3936952327 O 2.1192610168 0.6714582438 -2.4554143509 H 1.1961783397 0.6213005238 -2.7516511950 H -13.6651174162 -0.0783494752 21.3067492597 O 3.7169934153 -1.0329683511 -3.9137070812 H 4.4679346452 -1.6490263605 -4.0202780569 H 2.9360922083 -1.5746079920 -3.6450142884 O 3.2947472275 1.3325565922 -5.1188584619 H 2.9285248140 0.6839294982 -5.7550380725 H 2.8272384804 2.1776638073 -5.3071730166 O 4.4050793650 0.3202675968 -1.4175915025 H 5.1996097621 0.3168277654 -0.8480059605 H 3.6236188255 0.1235345674 -0.8400254181 N -14.5646073396 0.4393931381 21.3334020899 H -14.2684234195 1.4717088877 21.4413970162 H -15.0603385886 0.3647322033 20.3980108104 H -15.2305512974 0.1044072360 22.0654077690 23 # ORCA AIMD Position Step 1699, t=1699.00 fs, E_Pot=-756.30032062 Hartree Al 3.6827916740 0.8338191391 -3.1942541898 O 3.8689108722 2.7588063624 -2.8302278215 H 4.6527932044 3.3150360049 -2.6990625838 H 3.1170823171 3.1919761831 -2.3682755952 O 5.5168439357 0.9663449517 -3.8425813681 H 5.6658882912 1.2879534866 -4.7538821235 H 6.3882339956 0.8375165295 -3.4014796473 O 2.1254247830 0.6719879862 -2.4605450378 H 1.1958858081 0.6234490172 -2.7489377120 H -13.6513277314 -0.0680881040 21.3370694809 O 3.7205961418 -1.0345605996 -3.9164860783 H 4.4733497058 -1.6516382925 -4.0259305275 H 2.9370700110 -1.5758498090 -3.6502740421 O 3.2999072226 1.3331220859 -5.1215718824 H 2.9293165710 0.6787629461 -5.7513204498 H 2.8261370607 2.1756086572 -5.3028595091 O 4.4093454752 0.3202997246 -1.4203857807 H 5.2102637900 0.3290980344 -0.8483083087 H 3.6269265193 0.1220357719 -0.8481449539 N -14.5500453193 0.4383032253 21.3512964029 H -14.2730308576 1.4676232861 21.4700308411 H -15.0364051734 0.3637260125 20.4158167847 H -15.2131825558 0.1086817854 22.0908537197 23 # ORCA AIMD Position Step 1700, t=1700.00 fs, E_Pot=-756.30137534 Hartree Al 3.6883863157 0.8349030131 -3.1959622325 O 3.8734086396 2.7579547466 -2.8306958144 H 4.6580082480 3.3120919386 -2.7061451256 H 3.1227625936 3.2040663730 -2.3703622848 O 5.5235374616 0.9656169667 -3.8461856029 H 5.6641472995 1.2962885683 -4.7560688598 H 6.3915348449 0.8414709135 -3.4106443630 O 2.1316052002 0.6725405165 -2.4658153621 H 1.1978001106 0.6259301752 -2.7453038850 H -13.6372024729 -0.0632494861 21.3680506005 O 3.7240016694 -1.0361555899 -3.9191703698 H 4.4798935735 -1.6548622563 -4.0320258663 H 2.9394719462 -1.5760148587 -3.6556332739 O 3.3050188284 1.3338173988 -5.1241678716 H 2.9302277712 0.6718449521 -5.7480743994 H 2.8255014426 2.1742009790 -5.2986991772 O 4.4136504069 0.3202714098 -1.4230837201 H 5.2195267545 0.3416286773 -0.8504576376 H 3.6301178962 0.1210125658 -0.8572502013 N -14.5356364349 0.4382647581 21.3687129471 H -14.2835319028 1.4541744232 21.5002170229 H -15.0088508516 0.3616338829 20.4382886025 H -15.1919378782 0.1142140934 22.1162633203 23 # ORCA AIMD Position Step 1701, t=1701.00 fs, E_Pot=-756.30190694 Hartree Al 3.6938920789 0.8358883102 -3.1976222472 O 3.8774356752 2.7570645823 -2.8311737868 H 4.6683129985 3.3123495505 -2.7129295014 H 3.1287439242 3.2146592148 -2.3725415900 O 5.5303155003 0.9648693006 -3.8497181840 H 5.6636469102 1.3049291561 -4.7604670306 H 6.3959450275 0.8450563859 -3.4200402105 O 2.1377321797 0.6731087333 -2.4712191893 H 1.2026565488 0.6287452243 -2.7406052479 H -13.6215427627 -0.0639182986 21.3994512568 O 3.7273074473 -1.0377859287 -3.9217782391 H 4.4861443085 -1.6577214520 -4.0383135646 H 2.9431927541 -1.5753442931 -3.6609829121 O 3.3100669846 1.3345754750 -5.1266694962 H 2.9316463631 0.6643055005 -5.7446017976 H 2.8251788846 2.1733665769 -5.2949760469 O 4.4181476466 0.3202065585 -1.4256912699 H 5.2254854003 0.3542298487 -0.8552783163 H 3.6326219875 0.1202372086 -0.8663553031 N -14.5214525342 0.4390047087 21.3859250181 H -14.2975601320 1.4365969635 21.5317027756 H -14.9796658523 0.3579760619 20.4625981723 H -15.1675779203 0.1201319415 22.1409046741 23 # ORCA AIMD Position Step 1702, t=1702.00 fs, E_Pot=-756.30149639 Hartree Al 3.6993176611 0.8367682000 -3.1992419075 O 3.8810692991 2.7562747493 -2.8316097457 H 4.6818012416 3.3144854390 -2.7197313955 H 3.1359058824 3.2230047785 -2.3753859264 O 5.5370327032 0.9641559944 -3.8533217916 H 5.6642967841 1.3133664073 -4.7658507179 H 6.4036017401 0.8479615180 -3.4286291946 O 2.1438236077 0.6736888802 -2.4767253025 H 1.2097632135 0.6318292984 -2.7351005447 H -13.6046312588 -0.0689304700 21.4310404845 O 3.7306367371 -1.0394548742 -3.9243379864 H 4.4908356580 -1.6593513533 -4.0445638998 H 2.9475755178 -1.5744532424 -3.6660503330 O 3.3150327016 1.3353331605 -5.1291041022 H 2.9339770291 0.6573796024 -5.7401722211 H 2.8250901882 2.1728428945 -5.2919401373 O 4.4228857672 0.3201248330 -1.4282726117 H 5.2277224877 0.3667294413 -0.8625424962 H 3.6340547726 0.1195342362 -0.8746264363 N -14.5074093199 0.4400186759 21.4032294368 H -14.3121210988 1.4224612426 21.5645304185 H -14.9513725499 0.3522547407 20.4849241548 H -15.1415415290 0.1252094490 22.1645534866 23 # ORCA AIMD Position Step 1703, t=1703.00 fs, E_Pot=-756.30087257 Hartree Al 3.7046746092 0.8375379341 -3.2008278962 O 3.8845266272 2.7557461443 -2.8319759610 H 4.6951295657 3.3162680307 -2.7269917600 H 3.1443800770 3.2289080841 -2.3789580556 O 5.5436384324 0.9635285932 -3.8571225541 H 5.6659396943 1.3209266145 -4.7706088693 H 6.4152651190 0.8500693597 -3.4360519316 O 2.1499699897 0.6742799229 -2.4822922028 H 1.2173962457 0.6350808318 -2.7292981020 H -13.5878229609 -0.0761810092 21.4625558247 O 3.7340865978 -1.0411258104 -3.9268773230 H 4.4934052248 -1.6594222984 -4.0506581704 H 2.9517110495 -1.5740915309 -3.6704993608 O 3.3199095220 1.3360565062 -5.1314806407 H 2.9374090627 0.6519203516 -5.7344285180 H 2.8252124627 2.1722752111 -5.2897998863 O 4.4277858457 0.3200314945 -1.4309360661 H 5.2274163273 0.3790536081 -0.8709513845 H 3.6345096462 0.1188707744 -0.8816511426 N -14.4933100140 0.4407706603 21.4208684296 H -14.3244433208 1.4189028742 21.5987721329 H -14.9261660751 0.3441113022 20.5020013205 H -15.1157051530 0.1280108654 22.1874087009 23 # ORCA AIMD Position Step 1704, t=1704.00 fs, E_Pot=-756.30078063 Hartree Al 3.7099802157 0.8381940203 -3.2023895319 O 3.8880580277 2.7555851661 -2.8322841038 H 4.7052160294 3.3157254615 -2.7350299303 H 3.1534998211 3.2327539734 -2.3828085380 O 5.5501972254 0.9630154384 -3.8611659429 H 5.6684618911 1.3270711704 -4.7735544406 H 6.4298528851 0.8514946840 -3.4428114542 O 2.1562767706 0.6748807880 -2.4878725454 H 1.2235064153 0.6383973577 -2.7237598080 H -13.5726614766 -0.0832635107 21.4936730157 O 3.7376827723 -1.0427313198 -3.9294087017 H 4.4941931931 -1.6582934962 -4.0566266170 H 2.9549228246 -1.5748085454 -3.6740909135 O 3.3247092324 1.3367515457 -5.1337747745 H 2.9418051130 0.6481333621 -5.7275777295 H 2.8255624960 2.1713067903 -5.2887214718 O 4.4326680869 0.3199148825 -1.4338045179 H 5.2267980975 0.3912508152 -0.8785419767 H 3.6346342602 0.1183726429 -0.8874754013 N -14.4789503047 0.4409942501 21.4389643766 H -14.3328717491 1.4285360206 21.6338680852 H -14.9050224092 0.3335562553 20.5129050698 H -15.0919272653 0.1272043946 22.2097395055 23 # ORCA AIMD Position Step 1705, t=1705.00 fs, E_Pot=-756.30080540 Hartree Al 3.7152489456 0.8387342982 -3.2039353172 O 3.8918506986 2.7558033195 -2.8325799334 H 4.7104764456 3.3119584927 -2.7439327877 H 3.1620680627 3.2353315737 -2.3861640719 O 5.5568482148 0.9626133393 -3.8654031870 H 5.6718293127 1.3316161222 -4.7743945768 H 6.4449695335 0.8524977601 -3.4499766147 O 2.1627936322 0.6754873873 -2.4934355843 H 1.2269003989 0.6417289225 -2.7187665629 H -13.5600068936 -0.0881478978 21.5240409094 O 3.7413659141 -1.0441944854 -3.9319229982 H 4.4943151738 -1.6569108912 -4.0626430906 H 2.9570963801 -1.5767181890 -3.6767774593 O 3.3294637701 1.3374589663 -5.1359322589 H 2.9467053291 0.6455385204 -5.7203471102 H 2.8261269711 2.1697036059 -5.2888289660 O 4.4373338695 0.3197501337 -1.4369761312 H 5.2281166314 0.4034810020 -0.8834177744 H 3.6353622489 0.1182588928 -0.8924429129 N -14.4642289389 0.4408339908 21.4575133474 H -14.3370599037 1.4477176321 21.6682372473 H -14.8874047974 0.3210836775 20.5196611840 H -15.0716094667 0.1218996420 22.2315461005 23 # ORCA AIMD Position Step 1706, t=1706.00 fs, E_Pot=-756.30034215 Hartree Al 3.7204967280 0.8391574625 -3.2054762561 O 3.8959605893 2.7563183374 -2.8329251724 H 4.7113958783 3.3055023878 -2.7535204204 H 3.1689012621 3.2374560338 -2.3882631049 O 5.5637299520 0.9622960648 -3.8697238794 H 5.6760895532 1.3347804783 -4.7738644379 H 6.4581350931 0.8533108194 -3.4585486882 O 2.1694693855 0.6760922850 -2.4989688019 H 1.2278812616 0.6450819960 -2.7142517216 H -13.5496344993 -0.0895918050 21.5533285417 O 3.7450200287 -1.0454567129 -3.9343949945 H 4.4951425586 -1.6564024001 -4.0689304367 H 2.9587611323 -1.5794632337 -3.6787227968 O 3.3342178658 1.3382314166 -5.1378840621 H 2.9514980450 0.6432506329 -5.7137293038 H 2.8268359581 2.1674413787 -5.2902194189 O 4.4416751042 0.3195174390 -1.4404836913 H 5.2323015416 0.4158354009 -0.8846876045 H 3.6375325895 0.1187346504 -0.8969002831 N -14.4492117143 0.4406866328 21.4764542180 H -14.3373667781 1.4689191772 21.6996812463 H -14.8717322266 0.3075992289 20.5263066270 H -15.0552782996 0.1119637857 22.2521778768 23 # ORCA AIMD Position Step 1707, t=1707.00 fs, E_Pot=-756.29961588 Hartree Al 3.7257416216 0.8394627660 -3.2070252537 O 3.9002886702 2.7569871267 -2.8333705091 H 4.7103623904 3.2981809647 -2.7634383383 H 3.1734005305 3.2396024201 -2.3886986157 O 5.5709200709 0.9620278278 -3.8740082581 H 5.6813080182 1.3370929452 -4.7734085172 H 6.4678532509 0.8540157226 -3.4689805499 O 2.1761667942 0.6766864606 -2.5044783708 H 1.2280855441 0.6485060299 -2.7098590312 H -13.5402160676 -0.0872610571 21.5813094900 O 3.7485328730 -1.0464993277 -3.9367971421 H 4.4976382566 -1.6575513244 -4.0756543014 H 2.9608230344 -1.5824083973 -3.6802113709 O 3.3390165924 1.3391066707 -5.1395736942 H 2.9556684195 0.6404194469 -5.7085713407 H 2.8275524380 2.1646957457 -5.2929536122 O 4.4457336522 0.3192136348 -1.4442816035 H 5.2383809794 0.4282363227 -0.8828925660 H 3.6415707431 0.1199054468 -0.9010013694 N -14.4341073778 0.4409411825 21.4957360761 H -14.3342833779 1.4847354084 21.7262653351 H -14.8561948529 0.2941525271 20.5370161633 H -15.0425931281 0.0980107271 22.2704501002 23 # ORCA AIMD Position Step 1708, t=1708.00 fs, E_Pot=-756.29938155 Hartree Al 3.7310010369 0.8396523584 -3.2085967854 O 3.9046166285 2.7576573893 -2.8339357898 H 4.7107380819 3.2924856043 -2.7732789672 H 3.1758992473 3.2416817275 -2.3876157969 O 5.5784035560 0.9617820170 -3.8781794598 H 5.6874899619 1.3391421418 -4.7745706284 H 6.4741819759 0.8544854568 -3.4809443941 O 2.1827214539 0.6772616215 -2.5099741846 H 1.2295751956 0.6520504181 -2.7051878849 H -13.5297132031 -0.0815613657 21.6078882821 O 3.7518545942 -1.0473502601 -3.9391144566 H 4.5018550906 -1.6603916149 -4.0828184447 H 2.9641256710 -1.5849431848 -3.6815055793 O 3.3438866718 1.3400838994 -5.1409801161 H 2.9590399195 0.6366900580 -5.7052183582 H 2.8281219558 2.1617540398 -5.2970419631 O 4.4496757474 0.3188555300 -1.4482720882 H 5.2440377091 0.4404103869 -0.8796565378 H 3.6473291549 0.1217370343 -0.9046158584 N -14.4191921369 0.4418221586 21.5153527967 H -14.3282041817 1.4903458661 21.7468756167 H -14.8394040909 0.2816934492 20.5546089057 H -15.0326175537 0.0811938876 22.2850213260 23 # ORCA AIMD Position Step 1709, t=1709.00 fs, E_Pot=-756.30009500 Hartree Al 3.7362913478 0.8397313882 -3.2102068617 O 3.9087141121 2.7582271507 -2.8346066549 H 4.7152534736 3.2905183139 -2.7827245825 H 3.1775133042 3.2431591401 -2.3856078380 O 5.5860741642 0.9615587501 -3.8822411129 H 5.6945087668 1.3412745075 -4.7782727983 H 6.4786960728 0.8544014223 -3.4934030148 O 2.1890069124 0.6778114366 -2.5154527411 H 1.2337363506 0.6557319847 -2.7000193584 H -13.5160728453 -0.0732591027 21.6330737366 O 3.7550214952 -1.0480699065 -3.9413512453 H 4.5068964581 -1.6641650550 -4.0902414283 H 2.9690660501 -1.5867404020 -3.6827272268 O 3.3488229374 1.3411187761 -5.1421263415 H 2.9618681618 0.6324028612 -5.7033813963 H 2.8284422338 2.1588880057 -5.3024231510 O 4.4537051116 0.3184705481 -1.4523513914 H 5.2468473529 0.4520135914 -0.8768500181 H 3.6541681991 0.1240731402 -0.9073987532 N -14.4047164306 0.4433336352 21.5353372778 H -14.3194415261 1.4843878388 21.7613939668 H -14.8207239139 0.2709016341 20.5797733842 H -15.0242153160 0.0629052991 22.2949014126 23 # ORCA AIMD Position Step 1710, t=1710.00 fs, E_Pot=-756.30124439 Hartree Al 3.7416195703 0.8397071450 -3.2118678029 O 3.9124775662 2.7586925274 -2.8353498478 H 4.7243310620 3.2928889803 -2.7916254259 H 3.1795866463 3.2434122471 -2.3833861419 O 5.5937744770 0.9613908329 -3.8862811448 H 5.7020926460 1.3433992370 -4.7843758816 H 6.4838247019 0.8533476909 -3.5049647555 O 2.1949824050 0.6783327677 -2.5208941391 H 1.2406634216 0.6595236417 -2.6944112576 H -13.4980186722 -0.0630463134 21.6569092744 O 3.7581361254 -1.0487206594 -3.9435295700 H 4.5114059857 -1.6677005763 -4.0976312588 H 2.9754090939 -1.5878666142 -3.6837983332 O 3.3537892093 1.3421420365 -5.1430700252 H 2.9647281552 0.6284077298 -5.7023254494 H 2.8285345657 2.1562453847 -5.3089420933 O 4.4579690549 0.3180816799 -1.4564480163 H 5.2454683122 0.4628011734 -0.8757621451 H 3.6612350171 0.1267107981 -0.9090174284 N -14.3908150469 0.4452361367 21.5557397707 H -14.3082700065 1.4692505774 21.7707230586 H -14.8003779413 0.2620741265 20.6108223512 H -15.0164349228 0.0444816237 22.2999314495 23 # ORCA AIMD Position Step 1711, t=1711.00 fs, E_Pot=-756.30170567 Hartree Al 3.7469927517 0.8395896352 -3.2135918874 O 3.9159887290 2.7591414909 -2.8361348030 H 4.7357359482 3.2984602878 -2.7999879867 H 3.1831299856 3.2420816107 -2.3814514860 O 5.6013686420 0.9613307500 -3.8904301634 H 5.7098887944 1.3450421460 -4.7917981057 H 6.4916927527 0.8509618029 -3.5144621290 O 2.2006981003 0.6788237623 -2.5262639874 H 1.2490121954 0.6633768838 -2.6886581087 H -13.4756100082 -0.0512111755 21.6794235851 O 3.7613188444 -1.0493373857 -3.9456782414 H 4.5142363456 -1.6699509029 -4.1047305773 H 2.9823996609 -1.5887155758 -3.6844806516 O 3.3587332729 1.3430922201 -5.1438804434 H 2.9682673578 0.6256126308 -5.7012269144 H 2.8285792419 2.1537821100 -5.3163496943 O 4.4625028851 0.3176919851 -1.4605385973 H 5.2401796478 0.4728023119 -0.8766633547 H 3.6678156898 0.1294804654 -0.9093742018 N -14.3774530872 0.4470603639 21.5766130480 H -14.2949733046 1.4508071942 21.7766669157 H -14.7792829807 0.2550812164 20.6440716822 H -15.0087035691 0.0269934645 22.3009445954 23 # ORCA AIMD Position Step 1712, t=1712.00 fs, E_Pot=-756.30118190 Hartree Al 3.7524182568 0.8393896023 -3.2153904051 O 3.9194630622 2.7596943824 -2.8369548013 H 4.7458404633 3.3051231740 -2.8078584791 H 3.1884341264 3.2392673093 -2.3798870319 O 5.6088155848 0.9614257401 -3.8947968811 H 5.7175820042 1.3455872457 -4.7990921558 H 6.5029504795 0.8470934408 -3.5214704736 O 2.2062629484 0.6792835167 -2.5315266620 H 1.2566675320 0.6672443280 -2.6831586724 H -13.4501730003 -0.0376751506 21.7006279364 O 3.7646578770 -1.0499146935 -3.9478217834 H 4.5149799785 -1.6704282991 -4.1114281988 H 2.9890804191 -1.5897868670 -3.6844783095 O 3.3636081132 1.3439411856 -5.1446157461 H 2.9729577371 0.6245300362 -5.6995451310 H 2.8288868015 2.1513252400 -5.3243216077 O 4.4672213071 0.3172799586 -1.4646434963 H 5.2328243266 0.4823542132 -0.8787754033 H 3.6735857661 0.1323033070 -0.9087730301 N -14.3644355111 0.4481986363 21.5979918279 H -14.2798696239 1.4372021483 21.7815815528 H -14.7586734454 0.2494574372 20.6747670823 H -15.0009223152 0.0111290167 22.2997467294 23 # ORCA AIMD Position Step 1713, t=1713.00 fs, E_Pot=-756.30074697 Hartree Al 3.7579025287 0.8391174685 -3.2172732370 O 3.9231395911 2.7604343975 -2.8378324053 H 4.7514426681 3.3109357420 -2.8152562447 H 3.1950174610 3.2355017751 -2.3783426939 O 5.6161913770 0.9616955088 -3.8994160505 H 5.7249911104 1.3445704389 -4.8051253575 H 6.5163462958 0.8418712538 -3.5264722149 O 2.2117773771 0.6797106551 -2.5366587268 H 1.2618466457 0.6711064604 -2.6782151785 H -13.4237079042 -0.0222857475 21.7205739570 O 3.7681712199 -1.0504127922 -3.9499688244 H 4.5141666492 -1.6693881245 -4.1178212183 H 2.9947131634 -1.5914053249 -3.6835691577 O 3.3683881097 1.3447037724 -5.1453072972 H 2.9789415152 0.6250048048 -5.6972299460 H 2.8298058867 2.1486974917 -5.3325035593 O 4.4719591048 0.3168033163 -1.4688050027 H 5.2261486621 0.4920410518 -0.8806506836 H 3.6786396647 0.1351940327 -0.9078940642 N -14.3514845590 0.4481444767 21.6198515632 H -14.2634773607 1.4355670800 21.7876052234 H -14.7394630665 0.2446807738 20.6987092114 H -14.9934247359 -0.0028381338 22.2988202585 23 # ORCA AIMD Position Step 1714, t=1714.00 fs, E_Pot=-756.30109962 Hartree Al 3.7634535410 0.8387829872 -3.2192511434 O 3.9271789161 2.7613683152 -2.8388080811 H 4.7510626606 3.3149487319 -2.8221636257 H 3.2018975146 3.2315330641 -2.3762136229 O 5.6236394519 0.9621242358 -3.9042352654 H 5.7321069131 1.3418827983 -4.8095590410 H 6.5293878341 0.8356361269 -3.5305346460 O 2.2172619529 0.6801021126 -2.5416477400 H 1.2640070294 0.6749739058 -2.6739223313 H -13.3981986607 -0.0051251415 21.7394113626 O 3.7717947948 -1.0507774690 -3.9521046425 H 4.5130626858 -1.6676993791 -4.1241830378 H 2.9991195013 -1.5935079758 -3.6817225656 O 3.3730719554 1.3454279631 -5.1459551284 H 2.9860264138 0.6262360531 -5.6947097516 H 2.8316234856 2.1458430242 -5.3405560992 O 4.4765510287 0.3162168544 -1.4730464142 H 5.2226236134 0.5024598760 -0.8809735416 H 3.6833346593 0.1382103093 -0.9075945102 N -14.3383484531 0.4467909250 21.6420538764 H -14.2467963746 1.4476268042 21.7958143121 H -14.7215796701 0.2405899082 20.7141232870 H -14.9867190504 -0.0149048272 22.3007479206 23 # ORCA AIMD Position Step 1715, t=1715.00 fs, E_Pot=-756.30142596 Hartree Al 3.7690759071 0.8383954116 -3.2213346746 O 3.9315995367 2.7624254865 -2.8399190136 H 4.7454584179 3.3175515684 -2.8285494775 H 3.2080663647 3.2279949091 -2.3729489724 O 5.6312876231 0.9626677732 -3.9091409506 H 5.7390767241 1.3378101346 -4.8129499958 H 6.5396025610 0.8287905605 -3.5347516212 O 2.2226349557 0.6804541709 -2.5464902511 H 1.2642060991 0.6788655152 -2.6701750544 H -13.3750072105 0.0132741016 21.7574416131 O 3.7754120996 -1.0509658204 -3.9541970940 H 4.5131441323 -1.6664466401 -4.1308392306 H 3.0027117365 -1.5956406195 -3.6791193427 O 3.3776782210 1.3461701987 -5.1465381543 H 2.9938137067 0.6270707393 -5.6926866333 H 2.8344738306 2.1429268952 -5.3481942779 O 4.4809228142 0.3154971240 -1.4773311075 H 5.2232628972 0.5138932069 -0.8794386128 H 3.6879971809 0.1413818693 -0.9086300662 N -14.3248882555 0.4445077856 21.6643239290 H -14.2313374929 1.4684188423 21.8061520615 H -14.7038266299 0.2375755421 20.7224644097 H -14.9811113746 -0.0251042203 22.3075758550 23 # ORCA AIMD Position Step 1716, t=1716.00 fs, E_Pot=-756.30094150 Hartree Al 3.7747705335 0.8379625813 -3.2235324240 O 3.9362675799 2.7634840290 -2.8411788215 H 4.7373614875 3.3203746792 -2.8344328156 H 3.2129575825 3.2251045696 -2.3683224181 O 5.6391878107 0.9632729034 -3.9140065613 H 5.7461506932 1.3329064272 -4.8164918394 H 6.5456275089 0.8216188469 -3.5397881409 O 2.2277574502 0.6807640031 -2.5511924799 H 1.2645147625 0.6827999651 -2.6667504634 H -13.3545583979 0.0319791111 21.7751404826 O 3.7789151053 -1.0509680489 -3.9562134152 H 4.5154059509 -1.6663897308 -4.1380235535 H 3.0062522527 -1.5971571746 -3.6760545262 O 3.3822366330 1.3469680506 -5.1470332310 H 3.0019211022 0.6264636741 -5.6917998733 H 2.8383019378 2.1403163285 -5.3552370976 O 4.4851343085 0.3146538885 -1.4815585093 H 5.2271869430 0.5261633035 -0.8770760785 H 3.6927163807 0.1446768768 -0.9114374841 N -14.3111119651 0.4418988250 21.6863197339 H -14.2187054884 1.4896044383 21.8180896294 H -14.6844049231 0.2363466148 20.7275331877 H -14.9763053473 -0.0332623143 22.3202441911 23 # ORCA AIMD Position Step 1717, t=1717.00 fs, E_Pot=-756.30010803 Hartree Al 3.7805392207 0.8374925209 -3.2258539979 O 3.9409481206 2.7644153889 -2.8425677850 H 4.7304379224 3.3256723266 -2.8398933093 H 3.2166985271 3.2225591505 -2.3625897740 O 5.6472928402 0.9638977911 -3.9187436116 H 5.7535954518 1.3277611061 -4.8214762331 H 6.5477450940 0.8141852867 -3.5456505131 O 2.2325083885 0.6810305135 -2.5557603300 H 1.2668444838 0.6867776624 -2.6634854911 H -13.3363779833 0.0498110971 21.7931240559 O 3.7822611858 -1.0508156263 -3.9581376257 H 4.5198625246 -1.6675518236 -4.1457327830 H 3.0104735128 -1.5975039997 -3.6728177305 O 3.3867731692 1.3478175123 -5.1474359817 H 3.0102049233 0.6239616470 -5.6922946211 H 2.8429239307 2.1384563353 -5.3615963247 O 4.4893453866 0.3137271632 -1.4856011622 H 5.2322659278 0.5386941859 -0.8757838228 H 3.6972631369 0.1479861610 -0.9160445187 N -14.2971537771 0.4395113297 21.7077385468 H -14.2101058406 1.5036255081 21.8312449556 H -14.6617013390 0.2375188611 20.7337388976 H -14.9712292502 -0.0388649169 22.3384424939 23 # ORCA AIMD Position Step 1718, t=1718.00 fs, E_Pot=-756.29994817 Hartree Al 3.7863824993 0.8369938574 -3.2283084124 O 3.9454210448 2.7651447694 -2.8440397094 H 4.7275650638 3.3352008200 -2.8450622494 H 3.2199646957 3.2196956987 -2.3563797193 O 5.6554645680 0.9645302021 -3.9233387627 H 5.7616103289 1.3227325131 -4.8286423622 H 6.5477925437 0.8063048951 -3.5517180380 O 2.2368456945 0.6812537072 -2.5601938919 H 1.2719976823 0.6907871055 -2.6603638789 H -13.3193987064 0.0655720498 21.8120739885 O 3.7854936037 -1.0505678662 -3.9599786896 H 4.5255400912 -1.6692003083 -4.1537030525 H 3.0157371040 -1.5964558548 -3.6695715740 O 3.3912978020 1.3486697833 -5.1477710712 H 3.0188346596 0.6199137406 -5.6938882982 H 2.8481169043 2.1377069441 -5.3672478111 O 4.4937357146 0.3127676783 -1.4893587945 H 5.2362885244 0.5507996758 -0.8773990003 H 3.7011608114 0.1511476751 -0.9221307314 N -14.2832133925 0.4376886886 21.7283939730 H -14.2061109655 1.5060129185 21.8455845343 H -14.6348860867 0.2412804902 20.7445003614 H -14.9642848445 -0.0412081129 22.3609039044 23 # ORCA AIMD Position Step 1719, t=1719.00 fs, E_Pot=-756.30078466 Hartree Al 3.7922980028 0.8364766797 -3.2309030720 O 3.9496033779 2.7657025795 -2.8455406475 H 4.7292251898 3.3490819261 -2.8500897869 H 3.2235825655 3.2157981275 -2.3504078331 O 5.6635145722 0.9651933603 -3.9278570401 H 5.7702813716 1.3177884712 -4.8377698315 H 6.5484619542 0.7976070938 -3.5570308281 O 2.2408276860 0.6814323140 -2.5644839654 H 1.2792441913 0.6948283652 -2.6575125886 H -13.3025098189 0.0783230109 21.8326426646 O 3.7887168425 -1.0502822334 -3.9617651379 H 4.5309607032 -1.6702295223 -4.1615243940 H 3.0218838192 -1.5942076672 -3.6662889554 O 3.3957997189 1.3494512896 -5.1480851034 H 3.0281885507 0.6153044165 -5.6959066334 H 2.8537265127 2.1381824715 -5.3721918928 O 4.4984260695 0.3118131533 -1.4927954295 H 5.2379326626 0.5620120681 -0.8829003412 H 3.7038895292 0.1539985400 -0.9291986223 N -14.2694745211 0.4365373979 21.7482350068 H -14.2066669566 1.4960382426 21.8613889705 H -14.6041486154 0.2472550760 20.7613337588 H -14.9538719530 -0.0397284304 22.3859200354 23 # ORCA AIMD Position Step 1720, t=1720.00 fs, E_Pot=-756.30185226 Hartree Al 3.7982758441 0.8359517618 -3.2336409514 O 3.9535891982 2.7662226363 -2.8470304715 H 4.7333050192 3.3655164780 -2.8550792550 H 3.2280841825 3.2104094792 -2.3451921856 O 5.6712803543 0.9659263085 -3.9324012341 H 5.7796019817 1.3125901899 -4.8477966156 H 6.5520594611 0.7877659718 -3.5608108414 O 2.2445907063 0.6815640226 -2.5686142273 H 1.2867107067 0.6989162162 -2.6551614147 H -13.2851066997 0.0875986539 21.8553622339 O 3.7920460920 -1.0499845025 -3.9635316057 H 4.5348547078 -1.6697289399 -4.1688094844 H 3.0283246281 -1.5912813258 -3.6627964974 O 3.4002582485 1.3500960542 -5.1484287915 H 3.0386084094 0.6112979926 -5.6976255365 H 2.8597189861 2.1396927096 -5.3764107847 O 4.5034284195 0.3108741014 -1.4959513560 H 5.2372800863 0.5722623899 -0.8919956054 H 3.7051519271 0.1564315045 -0.9367995138 N -14.2560198047 0.4359372989 21.7673348822 H -14.2111610293 1.4767664178 21.8791973006 H -14.5706996185 0.2544932370 20.7834858787 H -14.9390044538 -0.0344027821 22.4119332320 23 # ORCA AIMD Position Step 1721, t=1721.00 fs, E_Pot=-756.30214359 Hartree Al 3.8043045124 0.8354304096 -3.2365231996 O 3.9575820310 2.7668769045 -2.8484957025 H 4.7364497994 3.3817061675 -2.8600881178 H 3.2334728630 3.2034580853 -2.3408607568 O 5.6787010369 0.9667585735 -3.9370522091 H 5.7895349654 1.3066798329 -4.8573150257 H 6.5593217003 0.7767154611 -3.5629586079 O 2.2482918875 0.6816446379 -2.5725703927 H 1.2922968819 0.7030933715 -2.6535243512 H -13.2673435893 0.0935391934 21.8806002459 O 3.7955590950 -1.0496563516 -3.9653042623 H 4.5366843250 -1.6673972197 -4.1753647642 H 3.0343119164 -1.5883139902 -3.6588557980 O 3.4046582591 1.3505730754 -5.1488355648 H 3.0502066120 0.6087520274 -5.6986079470 H 2.8661724823 2.1418049262 -5.3798789975 O 4.5086435442 0.3099255694 -1.4989313833 H 5.2357279458 0.5819701479 -0.9031962216 H 3.7050492360 0.1584368251 -0.9446846093 N -14.2427838510 0.4355632270 21.7858759998 H -14.2185892632 1.4547084287 21.8997516345 H -14.5365057695 0.2615906485 20.8081094252 H -14.9196523926 -0.0259554854 22.4378912418 23 # ORCA AIMD Position Step 1722, t=1722.00 fs, E_Pot=-756.30167872 Hartree Al 3.8103739794 0.8349227329 -3.2395507415 O 3.9617869673 2.7677952168 -2.8499501256 H 4.7358517373 3.3951723137 -2.8651471630 H 3.2392058616 3.1952333640 -2.3371384141 O 5.6858449398 0.9676864995 -3.9418214734 H 5.8000758114 1.2997286623 -4.8652280092 H 6.5690091114 0.7647845439 -3.5642147280 O 2.2520349409 0.6816700886 -2.5763470176 H 1.2948702930 0.7074082604 -2.6527155954 H -13.2500034722 0.0968332981 21.9085369541 O 3.7992623617 -1.0492419752 -3.9670886094 H 4.5368580569 -1.6637068959 -4.1812676938 H 3.0393156059 -1.5857756540 -3.6543064665 O 3.4090055160 1.3508969328 -5.1493074696 H 3.0627604549 0.6078945287 -5.6989173692 H 2.8731976159 2.1440079862 -5.3825881041 O 4.5139016794 0.3089161912 -1.5018735196 H 5.2353923491 0.5918934285 -0.9143319203 H 3.7041004988 0.1601086268 -0.9528307887 N -14.2295596764 0.4349885335 21.8041035521 H -14.2277922910 1.4382215750 21.9238426305 H -14.5038306316 0.2669461926 20.8311114334 H -14.8968442922 -0.0159018495 22.4634514902 23 # ORCA AIMD Position Step 1723, t=1723.00 fs, E_Pot=-756.30153233 Hartree Al 3.8164755298 0.8344365187 -3.2427247277 O 3.9663246526 2.7690171439 -2.8514224907 H 4.7303958924 3.4046895710 -2.8702919441 H 3.2444209078 3.1862192652 -2.3335135033 O 5.6928613895 0.9686687254 -3.9466443451 H 5.8112751108 1.2917043657 -4.8712002152 H 6.5786464683 0.7526096533 -3.5658185984 O 2.2558245838 0.6816390116 -2.5799472126 H 1.2949309315 0.7118766264 -2.6527283325 H -13.2340771364 0.0985118753 21.9391523168 O 3.8030860511 -1.0486692419 -3.9688645049 H 4.5365411947 -1.6597489773 -4.1868227613 H 3.0432966622 -1.5837750762 -3.6491875600 O 3.4133316516 1.3511186501 -5.1498130362 H 3.0757376072 0.6082914792 -5.6991136764 H 2.8808340321 2.1458929064 -5.3845786203 O 4.5190393914 0.3077946782 -1.5049006684 H 5.2380564916 0.6027451335 -0.9234318250 H 3.7030808789 0.1616063326 -0.9613181422 N -14.2160740460 0.4339103238 21.8222404766 H -14.2376799105 1.4339774214 21.9519090839 H -14.4746223512 0.2691721783 20.8488029534 H -14.8724470666 -0.0063495756 22.4889013705 23 # ORCA AIMD Position Step 1724, t=1724.00 fs, E_Pot=-756.30204653 Hartree Al 3.8226007458 0.8339795589 -3.2460462512 O 3.9711811932 2.7704800837 -2.8529358254 H 4.7209996285 3.4106916831 -2.8756057093 H 3.2483404639 3.1768352744 -2.3295131068 O 5.6998949403 0.9696444420 -3.9514074555 H 5.8232225077 1.2828692969 -4.8757379271 H 6.5857926769 0.7408495059 -3.5689293202 O 2.2595793249 0.6815527382 -2.5833770465 H 1.2942903533 0.7164734093 -2.6534673597 H -13.2202691083 0.0996805388 21.9722274183 O 3.8069128397 -1.0478775826 -3.9705931580 H 4.5371267972 -1.6568042718 -4.1924228373 H 3.0467281259 -1.5820553653 -3.6437445748 O 3.4176851573 1.3513013801 -5.1502969829 H 3.0884515279 0.6090898298 -5.7000537782 H 2.8889758913 2.1472898496 -5.3859679784 O 4.5239835981 0.3065396636 -1.5080707990 H 5.2440814598 0.6147579750 -0.9296278201 H 3.7027295923 0.1631017838 -0.9701439159 N -14.2021151873 0.4323966035 21.8403935545 H -14.2472549443 1.4428932342 21.9834843638 H -14.4499144916 0.2675416945 20.8598898422 H -14.8486334338 0.0004597235 22.5147775726 23 # ORCA AIMD Position Step 1725, t=1725.00 fs, E_Pot=-756.30226545 Hartree Al 3.8287377029 0.8335581167 -3.2495136939 O 3.9762029817 2.7720379445 -2.8544910041 H 4.7103433143 3.4151424174 -2.8812106350 H 3.2506125040 3.1672860714 -2.3249684861 O 5.7070179355 0.9705545659 -3.9559960388 H 5.8359866678 1.2736955952 -4.8799176100 H 6.5891378337 0.7299350650 -3.5741249030 O 2.2631975009 0.6814164992 -2.5866419613 H 1.2950684559 0.7211283950 -2.6548353614 H -13.2086216364 0.1012528752 22.0073477767 O 3.8106370373 -1.0468432055 -3.9722362341 H 4.5395357812 -1.6557677098 -4.1983165131 H 3.0503433349 -1.5801793106 -3.6383571420 O 3.4221200518 1.3514894883 -5.1507030716 H 3.1002612975 0.6094702159 -5.7025363822 H 2.8973397990 2.1483161385 -5.3869511173 O 4.5287870598 0.3051806018 -1.5113645659 H 5.2520501393 0.6274110456 -0.9334679239 H 3.7035311672 0.1647242954 -0.9790927376 N -14.1876428412 0.4308842391 21.8585420879 H -14.2553921114 1.4596282511 22.0170340017 H -14.4296651550 0.2621702204 20.8663153400 H -14.8271617758 0.0027689157 22.5412663138 23 # ORCA AIMD Position Step 1726, t=1726.00 fs, E_Pot=-756.30165510 Hartree Al 3.8348721198 0.8331787537 -3.2531253308 O 3.9811552564 2.7735107842 -2.8560619305 H 4.7018003281 3.4208181811 -2.8872679704 H 3.2514942468 3.1574784138 -2.3201077981 O 5.7142083056 0.9713689129 -3.9603426810 H 5.8495671903 1.2646536132 -4.8848920578 H 6.5889972126 0.7198425186 -3.5811781591 O 2.2666289449 0.6812359032 -2.5897473797 H 1.2986322210 0.7257844605 -2.6567818208 H -13.1984381738 0.1038374816 22.0439812563 O 3.8142201911 -1.0455912153 -3.9737763366 H 4.5437049292 -1.6567161433 -4.2044644110 H 3.0548065026 -1.5777588992 -3.6333670590 O 3.4266784434 1.3516855016 -5.1509985510 H 3.1108123063 0.6091195221 -5.7069470494 H 2.9055631551 2.1492641433 -5.3877592829 O 4.5335969658 0.3037808016 -1.5147190636 H 5.2594853832 0.6396986534 -0.9364026491 H 3.7055615052 0.1665383638 -0.9877337283 N -14.1728073466 0.4299073775 21.8766158962 H -14.2608755755 1.4761613538 22.0504745106 H -14.4129895148 0.2538234715 20.8722843079 H -14.8087639279 -0.0001969785 22.5677184187 23 # ORCA AIMD Position Step 1727, t=1727.00 fs, E_Pot=-756.30086635 Hartree Al 3.8409903180 0.8328478095 -3.2568792483 O 3.9858308056 2.7747608607 -2.8576077516 H 4.6978717300 3.4299653664 -2.8938950237 H 3.2517102873 3.1471789540 -2.3154527394 O 5.7213633633 0.9720973416 -3.9644605828 H 5.8638270820 1.2560371711 -4.8913114332 H 6.5871843608 0.7100839788 -3.5891261179 O 2.2699165654 0.6810150790 -2.5926982470 H 1.3049681056 0.7304292960 -2.6593406142 H -13.1885510521 0.1077419758 22.0815163826 O 3.8177099766 -1.0441835930 -3.9752266073 H 4.5486081858 -1.6589004306 -4.2105185816 H 3.0604083786 -1.5746575919 -3.6289548372 O 3.4313814298 1.3518473654 -5.1511897854 H 3.1201035206 0.6084343749 -5.7130906268 H 2.9133093870 2.1504472483 -5.3886006123 O 4.5385769013 0.3024091014 -1.5180785937 H 5.2640258262 0.6505831535 -0.9399074486 H 3.7085732435 0.1685419283 -0.9955278263 N -14.1578842443 0.4298395225 21.8946006984 H -14.2626262265 1.4856295004 22.0818500756 H -14.3986520917 0.2435363693 20.8823179649 H -14.7929846031 -0.0081101007 22.5925335678 23 # ORCA AIMD Position Step 1728, t=1728.00 fs, E_Pot=-756.30074516 Hartree Al 3.8470784426 0.8325716563 -3.2607724181 O 3.9901587513 2.7757639886 -2.8590939362 H 4.6987610477 3.4429525954 -2.9010684599 H 3.2521169365 3.1362244497 -2.3115673272 O 5.7283438226 0.9727849723 -3.9684392591 H 5.8784676748 1.2478805204 -4.8990137094 H 6.5862900891 0.6998664739 -3.5966144054 O 2.2731919972 0.6807546258 -2.5954968199 H 1.3126885040 0.7351201362 -2.6626250360 H -13.1777753173 0.1130762139 22.1192713978 O 3.8212127099 -1.0426904098 -3.9766232034 H 4.5527708411 -1.6611484459 -4.2159774510 H 3.0669579781 -1.5710480873 -3.6250855145 O 3.4362234630 1.3519102595 -5.1513197533 H 3.1284098002 0.6083560550 -5.7202958681 H 2.9203953549 2.1520140698 -5.3895916920 O 4.5438309366 0.3011099505 -1.5214282536 H 5.2643930049 0.6594527431 -0.9447623720 H 3.7121934775 0.1706888817 -1.0020014892 N -14.1431688153 0.4307930264 21.9125823550 H -14.2599812701 1.4842677438 22.1097598650 H -14.3854759263 0.2322864548 20.8995776912 H -14.7786065430 -0.0198573827 22.6136387482 23 # ORCA AIMD Position Step 1729, t=1729.00 fs, E_Pot=-756.30138293 Hartree Al 3.8531196463 0.8323573081 -3.2647991503 O 3.9942314335 2.7766166334 -2.8605102195 H 4.7022668173 3.4579762527 -2.9085661232 H 3.2533414247 3.1246976522 -2.3088111848 O 5.7350441621 0.9734842628 -3.9723989318 H 5.8930613353 1.2400180305 -4.9071169454 H 6.5884443434 0.6884778536 -3.6024789250 O 2.2766279435 0.6804525202 -2.5981421300 H 1.3197316394 0.7399634035 -2.6667893779 H -13.1654129484 0.1198828620 22.1564507177 O 3.8248406884 -1.0411598800 -3.9780075220 H 4.5549863117 -1.6624401171 -4.2204138687 H 3.0738666798 -1.5673313879 -3.6215480721 O 3.4411763784 1.3518215033 -5.1514510313 H 3.1360905369 0.6099180342 -5.7277322391 H 2.9268603742 2.1538434421 -5.3907140658 O 4.5493586149 0.2998856917 -1.5248030353 H 5.2608583470 0.6663798712 -0.9507050386 H 3.7161254607 0.1729142993 -1.0069040052 N -14.1288739760 0.4326208525 21.9307305516 H -14.2528711571 1.4719215846 22.1335339464 H -14.3725809713 0.2208061800 20.9250076495 H -14.7642983075 -0.0340167632 22.6292259477 23 # ORCA AIMD Position Step 1730, t=1730.00 fs, E_Pot=-756.30205862 Hartree Al 3.8590951771 0.8322119023 -3.2689508721 O 3.9982356458 2.7774671084 -2.8618757940 H 4.7050961286 3.4721187872 -2.9160237249 H 3.2555659081 3.1129661785 -2.3072010499 O 5.7414592189 0.9742197126 -3.9764272255 H 5.9071519095 1.2322301408 -4.9144804985 H 6.5941521208 0.6757071495 -3.6062915701 O 2.2803653262 0.6801071428 -2.6006325529 H 1.3244663681 0.7450606957 -2.6719639861 H -13.1514547789 0.1281938465 22.1921502720 O 3.8286622643 -1.0396028853 -3.9794072707 H 4.5548481614 -1.6623483385 -4.2236622709 H 3.0804088083 -1.5639406905 -3.6180711084 O 3.4462017694 1.3515683502 -5.1516431191 H 3.1434078298 0.6137613231 -5.7347677633 H 2.9329448532 2.1555895481 -5.3918202421 O 4.5550538265 0.2986953474 -1.5282765720 H 5.2551178587 0.6721296352 -0.9565179748 H 3.7202880191 0.1751503923 -1.0103017340 N -14.1150604393 0.4349468436 21.9492578932 H -14.2419317162 1.4521086506 22.1533324241 H -14.3594863414 0.2094817179 20.9571023153 H -14.7491804292 -0.0492944354 22.6384306253 23 # ORCA AIMD Position Step 1731, t=1731.00 fs, E_Pot=-756.30197267 Hartree Al 3.8649907678 0.8321419428 -3.2732197416 O 4.0023529645 2.7784278082 -2.8632307641 H 4.7044993607 3.4828506892 -2.9230750618 H 3.2585185743 3.1015884262 -2.3064217490 O 5.7476999032 0.9749683381 -3.9805378111 H 5.9203768122 1.2243815614 -4.9202480299 H 6.6019859764 0.6620174770 -3.6085187405 O 2.2844523544 0.6797207769 -2.6029691722 H 1.3266123123 0.7504484074 -2.6781972971 H -13.1364672071 0.1380140824 22.2254458235 O 3.8326727896 -1.0379949693 -3.9808234683 H 4.5529242809 -1.6612060267 -4.2258963074 H 3.0860438761 -1.5611195499 -3.6144648698 O 3.4512668492 1.3511854839 -5.1519335412 H 3.1504266119 0.6198414598 -5.7412162067 H 2.9389861499 2.1568591882 -5.3926871097 O 4.5607513804 0.2974712487 -1.5319335050 H 5.2496096316 0.6778903142 -0.9605245697 H 3.7248097500 0.1773266138 -1.0125501351 N -14.1016176718 0.4372199601 21.9683769223 H -14.2285067445 1.4315805323 22.1701491785 H -14.3460754799 0.1983290356 20.9922714227 H -14.7331001416 -0.0648033334 22.6416672176 23 # ORCA AIMD Position Step 1732, t=1732.00 fs, E_Pot=-756.30131836 Hartree Al 3.8707968492 0.8321517771 -3.2775991464 O 4.0066858444 2.7795210970 -2.8646193371 H 4.6993147433 3.4890773990 -2.9294857651 H 3.2616467843 3.0911496714 -2.3059763969 O 5.7539413166 0.9756678436 -3.9846714108 H 5.9325477295 1.2165027323 -4.9242169983 H 6.6093851447 0.6483352018 -3.6101780593 O 2.2888355802 0.6793024215 -2.6051600660 H 1.3274585172 0.7560609141 -2.6854324671 H -13.1211973286 0.1492366956 22.2555450397 O 3.8367969936 -1.0362928225 -3.9822292296 H 4.5505430239 -1.6599643864 -4.2275672599 H 3.0906345605 -1.5587820970 -3.6107206243 O 3.4563567813 1.3507419442 -5.1523309744 H 3.1570120946 0.6274246404 -5.7473812442 H 2.9452785895 2.1574270473 -5.3930895364 O 4.5663075647 0.2961538801 -1.5358268799 H 5.2464114092 0.6847237826 -0.9614174755 H 3.7299098089 0.1793618113 -1.0141772091 N -14.0883100186 0.4388420700 21.9882536608 H -14.2144176371 1.4186334346 22.1855197164 H -14.3324196332 0.1871078975 21.0258012575 H -14.7166684714 -0.0801816586 22.6406327687 23 # ORCA AIMD Position Step 1733, t=1733.00 fs, E_Pot=-756.30112190 Hartree Al 3.8765076498 0.8322438585 -3.2820831184 O 4.0112164448 2.7806637121 -2.8660695091 H 4.6903018904 3.4915400561 -2.9352292551 H 3.2644310294 3.0820998637 -2.3054363951 O 5.7603402541 0.9762421732 -3.9887261909 H 5.9436573341 1.2088068406 -4.9269150473 H 6.6139345902 0.6356287318 -3.6122699369 O 2.2934053016 0.6788666105 -2.6072184876 H 1.3291231073 0.7617492195 -2.6935365868 H -13.1061445565 0.1615584892 22.2819345618 O 3.8409217200 -1.0344598784 -3.9835804549 H 4.5492450057 -1.6597632794 -4.2292131981 H 3.0944649611 -1.5565327039 -3.6070301881 O 3.4614756312 1.3503151826 -5.1528221972 H 3.1629152082 0.6353536492 -5.7538730477 H 2.9519638141 2.1573781447 -5.3928596636 O 4.5716742524 0.2947306953 -1.5399365185 H 5.2462207360 0.6929655613 -0.9590683970 H 3.7357275258 0.1811449952 -1.0157140991 N -14.0748863333 0.4394103537 22.0089563362 H -14.2014092874 1.4194206340 22.2007500165 H -14.3184529441 0.1756579652 21.0534510044 H -14.7010840181 -0.0955243614 22.6379901902 23 # ORCA AIMD Position Step 1734, t=1734.00 fs, E_Pot=-756.30152063 Hartree Al 3.8821177629 0.8324192576 -3.2866633572 O 4.0158043290 2.7816843092 -2.8675781784 H 4.6798590311 3.4926357276 -2.9405037466 H 3.2666568890 3.0746449471 -2.3046443846 O 5.7669679779 0.9766328066 -3.9925997847 H 5.9538252433 1.2016147553 -4.9293473190 H 6.6143966313 0.6244905596 -3.6153098121 O 2.2980652492 0.6784285626 -2.6091576363 H 1.3334128578 0.7673572208 -2.7023701033 H -13.0912773515 0.1744562959 22.3044935140 O 3.8449501473 -1.0324938791 -3.9848369962 H 4.5500681282 -1.6613438815 -4.2312042595 H 3.0980413129 -1.5538412016 -3.6036916368 O 3.4666353771 1.3499604845 -5.1533904666 H 3.1679266747 0.6425032565 -5.7612691517 H 2.9589874644 2.1571356138 -5.3919189804 O 4.5769193738 0.2932509493 -1.5441594229 H 5.2480875134 0.7020029140 -0.9547616018 H 3.7421966862 0.1825280494 -1.0175643991 N -14.0612112604 0.4389540154 22.0304092965 H -14.1905229409 1.4339905437 22.2160901041 H -14.3036326647 0.1643411042 21.0731961933 H -14.6877243258 -0.1111252456 22.6367383353 23 # ORCA AIMD Position Step 1735, t=1735.00 fs, E_Pot=-756.30160135 Hartree Al 3.8876190958 0.8326768088 -3.2913271507 O 4.0202404898 2.7823799024 -2.8691135664 H 4.6710865193 3.4955216242 -2.9456428555 H 3.2684834297 3.0687607004 -2.3037583398 O 5.7737869714 0.9768197790 -3.9962310948 H 5.9632046724 1.1952447750 -4.9325399137 H 6.6111725089 0.6149121803 -3.6191189636 O 2.3027880676 0.6780006302 -2.6109891696 H 1.3410011154 0.7727873885 -2.7118425672 H -13.0760696275 0.1872583142 22.3235162092 O 3.8488507383 -1.0304409035 -3.9859831785 H 4.5530468728 -1.6646088244 -4.2335538706 H 3.1018094012 -1.5502674758 -3.6009737296 O 3.4718426430 1.3496911540 -5.1540389580 H 3.1720297122 0.6482291830 -5.7697478062 H 2.9661540379 2.1573238908 -5.3902701921 O 4.5821809577 0.2918049065 -1.5483484485 H 5.2501437133 0.7106057392 -0.9506165093 H 3.7490319601 0.1833340861 -1.0199709068 N -14.0473283621 0.4378920253 22.0523873703 H -14.1819165507 1.4561375764 22.2307691726 H -14.2868681689 0.1542495173 21.0860577648 H -14.6775037339 -0.1270195868 22.6393727524 23 # ORCA AIMD Position Step 1736, t=1736.00 fs, E_Pot=-756.30103701 Hartree Al 3.8930078622 0.8330151122 -3.2960622240 O 4.0243495707 2.7826056234 -2.8706319394 H 4.6662968579 3.5026250312 -2.9509680932 H 3.2703541304 3.0642481537 -2.3031540099 O 5.7806702872 0.9768335893 -3.9996281861 H 5.9719144548 1.1898755953 -4.9370768198 H 6.6061427064 0.6062252112 -3.6228880720 O 2.3076351256 0.6775853214 -2.6127167503 H 1.3510919320 0.7780833995 -2.7219978798 H -13.0598042800 0.1993278310 22.3396440551 O 3.8526711430 -1.0283835835 -3.9870350987 H 4.5572266935 -1.6686321905 -4.2359256887 H 3.1059529277 -1.5456157459 -3.5989944020 O 3.4770893695 1.3494783771 -5.1548035529 H 3.1754684726 0.6526034986 -5.7789358662 H 2.9732597315 2.1585258023 -5.3879453533 O 4.5875990101 0.2904811139 -1.5523728994 H 5.2506450435 0.7175813832 -0.9486544349 H 3.7558008434 0.1833724717 -1.0230296666 N -14.0334232887 0.4367415932 22.0745845173 H -14.1751962540 1.4771412525 22.2437724563 H -14.2668329292 0.1469278087 21.0953864277 H -14.6702880179 -0.1425816160 22.6471565623 23 # ORCA AIMD Position Step 1737, t=1737.00 fs, E_Pot=-756.30043704 Hartree Al 3.8982850971 0.8334333928 -3.3008577180 O 4.0280873379 2.7823607546 -2.8721040732 H 4.6657273652 3.5141322682 -2.9565709931 H 3.2727428140 3.0608822216 -2.3032245225 O 5.7874505497 0.9767396862 -4.0028663788 H 5.9799896456 1.1854950359 -4.9428078190 H 6.6019600756 0.5973870535 -3.6255079977 O 2.3127337636 0.6771769950 -2.6143386168 H 1.3618330603 0.7833991882 -2.7329865947 H -13.0419630337 0.2101789149 22.3537174573 O 3.8565119609 -1.0264097063 -3.9880320508 H 4.5611974145 -1.6720986291 -4.2378138968 H 3.1102934228 -1.5399950788 -3.5976814739 O 3.4823501911 1.3492752566 -5.1557504661 H 3.1786759807 0.6562756792 -5.7880054048 H 2.9802276046 2.1610344713 -5.3849572965 O 4.5932546142 0.2893326361 -1.5561622998 H 5.2488242849 0.7222916950 -0.9500304298 H 3.7620550310 0.1824591924 -1.0267791035 N -14.0197335267 0.4358578593 22.0967089267 H -14.1698355418 1.4897156478 22.2545388014 H -14.2424857927 0.1438249114 21.1052083278 H -14.6647635097 -0.1564257138 22.6599838878 23 # ORCA AIMD Position Step 1738, t=1738.00 fs, E_Pot=-756.30046944 Hartree Al 3.9034565084 0.8339319763 -3.3057041348 O 4.0315580531 2.7817961362 -2.8735291928 H 4.6674790659 3.5277792525 -2.9622609460 H 3.2759125604 3.0585041554 -2.3041943955 O 5.7939903397 0.9766060858 -4.0060461891 H 5.9874102697 1.1819115986 -4.9489261840 H 6.6008517284 0.5874880468 -3.6261283383 O 2.3182145924 0.6767653601 -2.6158482710 H 1.3712379427 0.7889295293 -2.7450034553 H -13.0226259432 0.2195815885 22.3666101202 O 3.8604766582 -1.0245785900 -3.9890178048 H 4.5637886566 -1.6739194569 -4.2387960380 H 3.1143598791 -1.5337510361 -3.5968067967 O 3.4875860541 1.3490489017 -5.1569547631 H 3.1821023715 0.6600798658 -5.7960300648 H 2.9871773967 2.1647309904 -5.3812761482 O 4.5991386893 0.2883579851 -1.5597234333 H 5.2452141128 0.7249362254 -0.9546615349 H 3.7674578076 0.1804429940 -1.0312724553 N -14.0064475150 0.4353526199 22.1185509840 H -14.1654409356 1.4899132258 22.2631629553 H -14.2134588438 0.1458013433 21.1186940345 H -14.6588874275 -0.1667908990 22.6767822468 23 # ORCA AIMD Position Step 1739, t=1739.00 fs, E_Pot=-756.30119157 Hartree Al 3.9085297303 0.8345097484 -3.3105904591 O 4.0349439398 2.7811336419 -2.8749316778 H 4.6687516381 3.5401239082 -2.9676982653 H 3.2797727153 3.0570529593 -2.3060171323 O 5.8002438936 0.9764634372 -4.0092328063 H 5.9941808485 1.1788474940 -4.9543740109 H 6.6035052224 0.5763064429 -3.6246861730 O 2.3241396584 0.6763436342 -2.6172411053 H 1.3782776466 0.7947864107 -2.7581553072 H -13.0025978740 0.2275859082 22.3791418498 O 3.8646246187 -1.0229031323 -3.9900216078 H 4.5645739860 -1.6736943280 -4.2387189143 H 3.1175984567 -1.5273001071 -3.5960972360 O 3.4927549682 1.3488035939 -5.1584739514 H 3.1860331548 0.6646088133 -5.8023739985 H 2.9943867794 2.1691444735 -5.3768525950 O 4.6051522480 0.2875033900 -1.5631318531 H 5.2414794667 0.7265113512 -0.9612936964 H 3.7718979783 0.1772310678 -1.0366290196 N -13.9936303341 0.4351234344 22.1399981722 H -14.1618916884 1.4775929176 22.2703350808 H -14.1801927893 0.1528706823 21.1372747057 H -14.6506417744 -0.1721760013 22.6961574940 23 # ORCA AIMD Position Step 1740, t=1740.00 fs, E_Pot=-756.30194140 Hartree Al 3.9135142312 0.8351644641 -3.3155035473 O 4.0384076291 2.7805623386 -2.8763446565 H 4.6673226876 3.5482183305 -2.9725976889 H 3.2839568776 3.0565169831 -2.3084447387 O 5.8062720684 0.9762830258 -4.0124148265 H 6.0004105123 1.1760629630 -4.9583605812 H 6.6087603137 0.5645407573 -3.6220584153 O 2.3304615241 0.6759152317 -2.6185225014 H 1.3834968369 0.8008931768 -2.7723277705 H -12.9832046680 0.2344771531 22.3920861005 O 3.8689428676 -1.0213495478 -3.9910451005 H 4.5640538118 -1.6718896648 -4.2377670935 H 3.1196447628 -1.5209416984 -3.5953791814 O 3.4978277622 1.3485854370 -5.1603263761 H 3.1904705942 0.6699224662 -5.8069598381 H 3.0021636372 2.1736642139 -5.3716821192 O 4.6111452030 0.2866850352 -1.5665007743 H 5.2397848434 0.7284341536 -0.9680200087 H 3.7755069696 0.1728119127 -1.0430036133 N -13.9811884990 0.4349041680 22.1610241663 H -14.1594247389 1.4564022883 22.2772281341 H -14.1438680672 0.1641394131 21.1603317902 H -14.6387126964 -0.1719191110 22.7169566365 23 # ORCA AIMD Position Step 1741, t=1741.00 fs, E_Pot=-756.30198733 Hartree Al 3.9184241303 0.8358928376 -3.3204311592 O 4.0420273550 2.7801711269 -2.8777925207 H 4.6624432738 3.5507526949 -2.9768934736 H 3.2879884451 3.0568559777 -2.3111579001 O 5.8121968062 0.9759922212 -4.0155098155 H 6.0063408602 1.1734323825 -4.9606847836 H 6.6143571949 0.5534829772 -3.6196806285 O 2.3370485201 0.6754930668 -2.6197091587 H 1.3886584065 0.8070011409 -2.7871892384 H -12.9657770996 0.2406908038 22.4062432335 O 3.8733501439 -1.0198536539 -3.9920621443 H 4.5634471510 -1.6696708171 -4.2363858619 H 3.1205018591 -1.5147448844 -3.5946675007 O 3.5028004730 1.3484668962 -5.1624853430 H 3.1951308331 0.6755316926 -5.8103039174 H 3.0107012958 2.1778042261 -5.3658641475 O 4.6169865444 0.2858282413 -1.5699325033 H 5.2418045586 0.7318994204 -0.9731620440 H 3.7785912114 0.1672630117 -1.0504990140 N -13.9688845982 0.4343239290 22.1816741099 H -14.1586721366 1.4332540395 22.2853253412 H -14.1061665677 0.1779227729 21.1853647862 H -14.6228768027 -0.1665269108 22.7385896050 23 # ORCA AIMD Position Step 1742, t=1742.00 fs, E_Pot=-756.30146174 Hartree Al 3.9232783884 0.8366904089 -3.3253628747 O 4.0457708960 2.7799264442 -2.8792785122 H 4.6550838659 3.5484732317 -2.9808087788 H 3.2914744180 3.0579333147 -2.3139114064 O 5.8181294567 0.9755113526 -4.0184032790 H 6.0123137657 1.1709681969 -4.9617785725 H 6.6181544593 0.5444023934 -3.6189093687 O 2.3437529198 0.6750936882 -2.6208250284 H 1.3957586903 0.8127971488 -2.8023072163 H -12.9511272454 0.2467119762 22.4224925784 O 3.8777326855 -1.0183491213 -3.9930323578 H 4.5641539820 -1.6684217165 -4.2350814833 H 3.1205427283 -1.5085648257 -3.5941605623 O 3.5076974074 1.3485206866 -5.1648907654 H 3.1995462063 0.6806219121 -5.8133096388 H 3.0199737836 2.1814003442 -5.3596359202 O 4.6226324582 0.2849088195 -1.5734708605 H 5.2478093748 0.7372193349 -0.9761399535 H 3.7815201592 0.1607427531 -1.0590781791 N -13.9564007332 0.4330296398 22.2020320388 H -14.1604674645 1.4164245078 22.2961094295 H -14.0689318841 0.1920696953 21.2087672080 H -14.6040627400 -0.1577034868 22.7611317515 23 # ORCA AIMD Position Step 1743, t=1743.00 fs, E_Pot=-756.30117223 Hartree Al 3.9280984739 0.8375514085 -3.3302890442 O 4.0495052217 2.7796886384 -2.8807801611 H 4.6476300372 3.5439378919 -2.9848285167 H 3.2942449966 3.0594943518 -2.3166301576 O 5.8241144812 0.9747905358 -4.0209962092 H 6.0186895912 1.1687873936 -4.9624802134 H 6.6190990452 0.5379974466 -3.6204872970 O 2.3504764367 0.6747289996 -2.6218910825 H 1.4060080555 0.8180454340 -2.8173269396 H -12.9392149631 0.2529822144 22.4417751082 O 3.8819980612 -1.0168004683 -3.9939226470 H 4.5670560636 -1.6690988131 -4.2341662497 H 3.1203452729 -1.5021694020 -3.5941497884 O 3.5125601556 1.3487918282 -5.1674742467 H 3.2032474106 0.6844546107 -5.8168744467 H 3.0297209071 2.1846529478 -5.3533608058 O 4.6281468199 0.2839677417 -1.5770877543 H 5.2564496318 0.7436140522 -0.9777251290 H 3.7846129913 0.1534643839 -1.0685137945 N -13.9434529182 0.4309045849 22.2221576123 H -14.1652338259 1.4117872495 22.3106048111 H -14.0338167641 0.2044880041 21.2272718422 H -14.5840895516 -0.1480520863 22.7851895574 23 # ORCA AIMD Position Step 1744, t=1744.00 fs, E_Pot=-756.30128597 Hartree Al 3.9329051972 0.8384687629 -3.3351979730 O 4.0530472637 2.7792714404 -2.8822575295 H 4.6430155011 3.5405278729 -2.9895501830 H 3.2963775257 3.0612089211 -2.3194083268 O 5.8301068273 0.9738317993 -4.0232451959 H 6.0257407474 1.1670368470 -4.9636205111 H 6.6176410456 0.5341273139 -3.6242934588 O 2.3572027761 0.6744006324 -2.6229165618 H 1.4192686082 0.8226825979 -2.8321030580 H -12.9291271305 0.2598332576 22.4649895782 O 3.8861190041 -1.0152238327 -3.9947257066 H 4.5720272986 -1.6717540419 -4.2335856610 H 3.1204456373 -1.4954082698 -3.5948891904 O 3.5174281491 1.3492800330 -5.1701867175 H 3.2059502148 0.6867637488 -5.8214810143 H 3.0395237271 2.1880027326 -5.3474806817 O 4.6336599622 0.2830873574 -1.5807153118 H 5.2654207292 0.7496239137 -0.9794815514 H 3.7880758807 0.1456668271 -1.0784005177 N -13.9299181527 0.4282389333 22.2420157946 H -14.1722185361 1.4192958523 22.3290318431 H -14.0020504007 0.2136883492 21.2396126915 H -14.5650501827 -0.1404020421 22.8114739152 23 # ORCA AIMD Position Step 1745, t=1745.00 fs, E_Pot=-756.30124422 Hartree Al 3.9377157478 0.8394348248 -3.3400748606 O 4.0562528317 2.7785403784 -2.8836745661 H 4.6433839948 3.5407949034 -2.9954217518 H 3.2981156853 3.0627591355 -2.3224266970 O 5.8359854448 0.9726919893 -4.0251837298 H 6.0335672428 1.1658120032 -4.9656253576 H 6.6155964003 0.5318473821 -3.6293981592 O 2.3639938298 0.6740994084 -2.6238977732 H 1.4341437041 0.8268275828 -2.8467290307 H -12.9194067682 0.2674739447 22.4928213275 O 3.8901436717 -1.0136802827 -3.9954652234 H 4.5779737669 -1.6755346844 -4.2329427275 H 3.1211306157 -1.4883289442 -3.5964862332 O 3.5223228298 1.3499430152 -5.1730162181 H 3.2076569439 0.6879380490 -5.8269901822 H 3.0489497072 2.1918879177 -5.3424423043 O 4.6393024374 0.2823473324 -1.5842979624 H 5.2725196989 0.7538301336 -0.9828514428 H 3.7919910250 0.1375901106 -1.0882283493 N -13.9158885564 0.4256260361 22.2614708585 H -14.1793927493 1.4332509776 22.3508660233 H -13.9743733166 0.2190397362 21.2473402703 H -14.5484247177 -0.1368765216 22.8401370099 23 # ORCA AIMD Position Step 1746, t=1746.00 fs, E_Pot=-756.30084903 Hartree Al 3.9425487978 0.8404439518 -3.3449068011 O 4.0591010196 2.7775026602 -2.8850220794 H 4.6488878761 3.5449228821 -3.0024864717 H 3.2997447658 3.0639370016 -2.3258493896 O 5.8416017378 0.9714621991 -4.0269119819 H 6.0420714035 1.1651044349 -4.9683081681 H 6.6154352437 0.5297730044 -3.6344395714 O 2.3709508965 0.6738076961 -2.6248183284 H 1.4485757241 0.8307263205 -2.8614963858 H -12.9086558753 0.2760446427 22.5255617350 O 3.8941688061 -1.0122447347 -3.9961853490 H 4.5833728136 -1.6791569940 -4.2316960296 H 3.1223471647 -1.4811899263 -3.5988676422 O 3.5272408686 1.3507207170 -5.1759876799 H 3.2086211082 0.6888929820 -5.8327433619 H 3.0577274243 2.1964819082 -5.3386064064 O 4.6451495329 0.2817867934 -1.5878319193 H 5.2764953057 0.7554745109 -0.9884369129 H 3.7963788960 0.1294421748 -1.0974948265 N -13.9016141068 0.4236486161 22.2803752456 H -14.1842595924 1.4460110349 22.3751960047 H -13.9510620244 0.2206248516 21.2540968591 H -14.5343489583 -0.1381545395 22.8702193389 23 # ORCA AIMD Position Step 1747, t=1747.00 fs, E_Pot=-756.30051570 Hartree Al 3.9474246980 0.8414915109 -3.3496831172 O 4.0617067965 2.7763114413 -2.8863278358 H 4.6576403299 3.5506159860 -3.0103243339 H 3.3014462754 3.0647028277 -2.3297208650 O 5.8468481748 0.9702261237 -4.0285499159 H 6.0510101669 1.1648130719 -4.9710029473 H 6.6191537103 0.5267276645 -3.6382379373 O 2.3781519430 0.6735094829 -2.6256624031 H 1.4608666175 0.8345946439 -2.8766793272 H -12.8962104282 0.2856696579 22.5629495838 O 3.8982925875 -1.0109706324 -3.9969322466 H 4.5869722741 -1.6815406103 -4.2294118218 H 3.1237655832 -1.4743797105 -3.6018220652 O 3.5321595304 1.3515689478 -5.1791439044 H 3.2091897530 0.6906660771 -5.8379283104 H 3.0658307010 2.2015680140 -5.3362066844 O 4.6511927723 0.2813870460 -1.5913786661 H 5.2774314105 0.7547411209 -0.9956995910 H 3.8012846991 0.1213946137 -1.1058110854 N -13.8873822878 0.4226495739 22.2986793317 H -14.1847733485 1.4514462587 22.4010583900 H -13.9320068283 0.2188821225 21.2639567348 H -14.5215810535 -0.1434355062 22.8996580680 23 # ORCA AIMD Position Step 1748, t=1748.00 fs, E_Pot=-756.30071342 Hartree Al 3.9523629675 0.8425737574 -3.3543938812 O 4.0642537952 2.7751791821 -2.8876455820 H 4.6668175815 3.5544842836 -3.0182410253 H 3.3032510971 3.0651672545 -2.3339453962 O 5.8517195953 0.9690150983 -4.0301761904 H 6.0600896822 1.1648083435 -4.9729339163 H 6.6271741188 0.5224006770 -3.6403874305 O 2.3855924090 0.6732012263 -2.6264314760 H 1.4705877007 0.8384494477 -2.8922594594 H -12.8825846660 0.2964613101 22.6040642579 O 3.9025685260 -1.0098677906 -3.9977358781 H 4.5883200260 -1.6823002781 -4.2259524482 H 3.1249699693 -1.4682757621 -3.6050983016 O 3.5370480598 1.3524831463 -5.1825189889 H 3.2096250192 0.6939763476 -5.8419860934 H 3.0734528535 2.2065942444 -5.3353525457 O 4.6573423116 0.2810742975 -1.5950536438 H 5.2766592696 0.7527023745 -1.0030690336 H 3.8068083711 0.1135938902 -1.1129452282 N -13.8733998562 0.4226836390 22.3164829331 H -14.1798706434 1.4465237533 22.4276190333 H -13.9167866598 0.2143036422 21.2799161851 H -14.5081653858 -0.1510527134 22.9259018070 23 # ORCA AIMD Position Step 1749, t=1749.00 fs, E_Pot=-756.30142654 Hartree Al 3.9573793244 0.8436877208 -3.3590279281 O 4.0669052182 2.7742725344 -2.8890328330 H 4.6740211920 3.5537796862 -3.0255650195 H 3.3050825268 3.0655225685 -2.3383371385 O 5.8563229339 0.9677924521 -4.0317949570 H 6.0690528381 1.1650015005 -4.9735796020 H 6.6380585258 0.5175346643 -3.6414048094 O 2.3931727593 0.6728956072 -2.6271525581 H 1.4787596955 0.8420520972 -2.9078013860 H -12.8692518085 0.3084488356 22.6473846392 O 3.9069799273 -1.0089006719 -3.9986000464 H 4.5879368435 -1.6819171134 -4.2215288522 H 3.1256686776 -1.4631063987 -3.6085091921 O 3.5418811101 1.3535001593 -5.1861187438 H 3.2099865600 0.6989449334 -5.8448690925 H 3.0808817440 2.2109170423 -5.3360620537 O 4.6634651229 0.2807460434 -1.5989901618 H 5.2761658230 0.7508986516 -1.0084949077 H 3.8130654563 0.1061614164 -1.1188086416 N -13.8597268724 0.4235674921 22.3340154340 H -14.1696873186 1.4316772531 22.4542618722 H -13.9047383713 0.2072760835 21.3030173375 H -14.4923646677 -0.1593074054 22.9467933413 23 # ORCA AIMD Position Step 1750, t=1750.00 fs, E_Pot=-756.30215165 Hartree Al 3.9624816870 0.8448309393 -3.3635696758 O 4.0697456894 2.7736510095 -2.8905305935 H 4.6781346828 3.5474596476 -3.0318885466 H 3.3068213876 3.0659659627 -2.3426960826 O 5.8608286489 0.9664745733 -4.0333465594 H 6.0777366300 1.1653972368 -4.9728610787 H 6.6491997694 0.5135302463 -3.6423744129 O 2.4007415448 0.6726170151 -2.6278725794 H 1.4872869517 0.8450013406 -2.9225981536 H -12.8579487621 0.3214956280 22.6910558093 O 3.9114445034 -1.0080033369 -3.9995051624 H 4.5871426814 -1.6815994294 -4.2166170733 H 3.1258081471 -1.4588682498 -3.6119857453 O 3.5466506286 1.3546817371 -5.1899176290 H 3.2100932771 0.7050544439 -5.8470837716 H 3.0883494377 2.2141104174 -5.3382988488 O 4.6694492507 0.2803147024 -1.6032871212 H 5.2776682955 0.7506523804 -1.0103026071 H 3.8201216112 0.0991775789 -1.1234308133 N -13.8462667893 0.4249365680 22.3515809409 H -14.1556585349 1.4108041227 22.4806865187 H -13.8950210812 0.1980044750 21.3320867993 H -14.4733176826 -0.1670963580 22.9612443946 23 # ORCA AIMD Position Step 1751, t=1751.00 fs, E_Pot=-756.30226116 Hartree Al 3.9676869052 0.8459955366 -3.3680109383 O 4.0727496320 2.7732422460 -2.8921513544 H 4.6797127008 3.5366246132 -3.0371869974 H 3.3084340125 3.0666587504 -2.3468926833 O 5.8653883018 0.9649837201 -4.0347472730 H 6.0860865040 1.1661196665 -4.9712965814 H 6.6582584240 0.5116073563 -3.6441978390 O 2.4081624557 0.6723850387 -2.6286254983 H 1.4975307454 0.8469828290 -2.9360456374 H -12.8499397634 0.3352369747 22.7332023418 O 3.9158495182 -1.0071137303 -4.0004152779 H 4.5873484871 -1.6826256442 -4.2117192451 H 3.1257210892 -1.4553213366 -3.6156630969 O 3.5513648130 1.3560871387 -5.1938673970 H 3.2096704942 0.7114285860 -5.8493992165 H 3.0959527555 2.2161181177 -5.3420119310 O 4.6752670055 0.2797634601 -1.6079520307 H 5.2815086036 0.7522214884 -1.0082387107 H 3.8280759882 0.0926775128 -1.1269050131 N -13.8328079688 0.4263271023 22.3694933866 H -14.1402810419 1.3903874696 22.5069187954 H -13.8866842575 0.1865613859 21.3641949154 H -14.4512689498 -0.1741634270 22.9695015245 23 # ORCA AIMD Position Step 1752, t=1752.00 fs, E_Pot=-756.30183638 Hartree Al 3.9730028536 0.8471760523 -3.3723400242 O 4.0757959407 2.7728678692 -2.8938785987 H 4.6807340191 3.5241408239 -3.0418050876 H 3.3100194956 3.0676662375 -2.3509149072 O 5.8700844662 0.9632756854 -4.0359354691 H 6.0940965949 1.1673537947 -4.9696125102 H 6.6639366978 0.5123752434 -3.6472314775 O 2.4153688258 0.6722118917 -2.6294390617 H 1.5100238379 0.8478310305 -2.9477794509 H -12.8453226323 0.3490818491 22.7723298252 O 3.9201078904 -1.0062036260 -4.0013053534 H 4.5895246944 -1.6858293390 -4.2071756924 H 3.1258235246 -1.4521418464 -3.6196939333 O 3.5560465372 1.3577478339 -5.1979237043 H 3.2084666306 0.7171398645 -5.8525670594 H 3.1035834595 2.2173725616 -5.3471551797 O 4.6809981482 0.2791457398 -1.6128966406 H 5.2866272106 0.7547572145 -1.0035382730 H 3.8368352347 0.0866432928 -1.1293443694 N -13.8190990337 0.4273018544 22.3880065160 H -14.1265756285 1.3777647142 22.5331985304 H -13.8787218665 0.1729820945 21.3953982979 H -14.4276096169 -0.1812142463 22.9732197420 23 # ORCA AIMD Position Step 1753, t=1753.00 fs, E_Pot=-756.30153984 Hartree Al 3.9784345110 0.8483656414 -3.3765453241 O 4.0787195575 2.7723069619 -2.8956800585 H 4.6838191611 3.5136143035 -3.0462781008 H 3.3117565749 3.0690050161 -2.3548202332 O 5.8749055989 0.9613623044 -4.0369036081 H 6.1017461155 1.1692813256 -4.9684712356 H 6.6664818710 0.5155529518 -3.6510558143 O 2.4223782458 0.6720965553 -2.6303187245 H 1.5240668433 0.8476178409 -2.9578510088 H -12.8428537344 0.3622969277 22.8075682240 O 3.9242007436 -1.0053018500 -4.0021742419 H 4.5936604802 -1.6910684017 -4.2030036702 H 3.1264603340 -1.4490509322 -3.6241833356 O 3.5607152457 1.3596524375 -5.2020693802 H 3.2064561452 0.7216294672 -5.8569116927 H 3.1110117389 2.2186113653 -5.3536782192 O 4.6867804105 0.2785575723 -1.6179743014 H 5.2911975184 0.7567701086 -0.9983473973 H 3.8462200492 0.0810080282 -1.1309039499 N -13.8049739447 0.4276619177 22.4072476254 H -14.1168838301 1.3775329142 22.5595171463 H -13.8700920979 0.1575549389 21.4222423921 H -14.4045164115 -0.1896387577 22.9750729811 23 # ORCA AIMD Position Step 1754, t=1754.00 fs, E_Pot=-756.30153721 Hartree Al 3.9839823009 0.8495598429 -3.3806160783 O 4.0813951939 2.7713947954 -2.8975303782 H 4.6909142545 3.5077530107 -3.0509969425 H 3.3138693996 3.0706809565 -2.3587029581 O 5.8797555011 0.9593096941 -4.0377093160 H 6.1089423152 1.1720035357 -4.9681702366 H 6.6675469954 0.5200740759 -3.6545825994 O 2.4292734195 0.6720254376 -2.6312475160 H 1.5379740429 0.8466152865 -2.9666886474 H -12.8402039923 0.3741433117 22.8387414708 O 3.9281819746 -1.0044874256 -4.0030458950 H 4.5988122590 -1.6972566035 -4.1989333392 H 3.1277527166 -1.4459083762 -3.6291219907 O 3.5653700080 1.3617518659 -5.2063259454 H 3.2039332128 0.7249098652 -5.8621458971 H 3.1180283554 2.2205670214 -5.3614902539 O 4.6927414022 0.2780873235 -1.6230367509 H 5.2936334238 0.7569153060 -0.9947432716 H 3.8559863961 0.0756604917 -1.1317998211 N -13.7904646233 0.4275762267 22.4271832489 H -14.1118094181 1.3887034478 22.5851609175 H -13.8597180281 0.1411402113 21.4432014582 H -14.3842924642 -0.2009185772 22.9780236061 23 # ORCA AIMD Position Step 1755, t=1755.00 fs, E_Pot=-756.30136660 Hartree Al 3.9896423238 0.8507541721 -3.3845418101 O 4.0838248637 2.7701155964 -2.8994375525 H 4.7020337699 3.5068793915 -3.0558737652 H 3.3164801648 3.0727465508 -2.3625872835 O 5.8844949477 0.9572160350 -4.0384585035 H 6.1155232983 1.1754915378 -4.9685362741 H 6.6695240515 0.5244925553 -3.6564287424 O 2.4361520976 0.6719813411 -2.6322007426 H 1.5498559296 0.8451514401 -2.9748465646 H -12.8346095465 0.3840235030 22.8662388359 O 3.9321480397 -1.0038555827 -4.0039589807 H 4.6036285502 -1.7028784507 -4.1945906240 H 3.1295434327 -1.4427366380 -3.6343662219 O 3.5699835524 1.3639850131 -5.2107478992 H 3.2014535008 0.7274692009 -5.8674962493 H 3.1245865067 2.2236513074 -5.3704250582 O 4.6989431699 0.2777779617 -1.6279820569 H 5.2933489019 0.7545891845 -0.9939398902 H 3.8659139649 0.0704684660 -1.1323572445 N -13.7758235954 0.4274527987 22.4476498612 H -14.1102006118 1.4053053521 22.6087928638 H -13.8465350405 0.1252817905 21.4592789242 H -14.3684001070 -0.2156990700 22.9843006540 23 # ORCA AIMD Position Step 1756, t=1756.00 fs, E_Pot=-756.30086848 Hartree Al 3.9954086390 0.8519453620 -3.3883148652 O 4.0861476048 2.7686069422 -2.9014466528 H 4.7151454732 3.5088538400 -3.0603052870 H 3.3195864447 3.0752941917 -2.3664166860 O 5.8890112258 0.9551692473 -4.0392598436 H 6.1213230714 1.1795911066 -4.9690528460 H 6.6744033792 0.5276403340 -3.6555163325 O 2.4430702210 0.6719537001 -2.6331663067 H 1.5585512333 0.8434327893 -2.9826645661 H -12.8238731321 0.3915910934 22.8906690880 O 3.9361916113 -1.0034777573 -4.0049507739 H 4.6070280202 -1.7066762011 -4.1897065748 H 3.1314773046 -1.4396622810 -3.6396858578 O 3.5745105325 1.3663105031 -5.2154026339 H 3.1996468322 0.7299524537 -5.8720602592 H 3.1308805874 2.2277768983 -5.3802238454 O 4.7053648082 0.2776109787 -1.6327792527 H 5.2910324444 0.7501714378 -0.9959217345 H 3.8758284241 0.0652899458 -1.1330055546 N -13.7614220216 0.4276485687 22.4684463192 H -14.1101047840 1.4198767615 22.6290562235 H -13.8296243760 0.1119280053 21.4733128528 H -14.3567151883 -0.2330810549 22.9946609680 23 # ORCA AIMD Position Step 1757, t=1757.00 fs, E_Pot=-756.30044384 Hartree Al 4.0012739692 0.8531324292 -3.3919315953 O 4.0885647105 2.7670755225 -2.9036180086 H 4.7273063046 3.5104524962 -3.0634753142 H 3.3231214405 3.0783986238 -2.3701067617 O 5.8932823807 0.9532048550 -4.0401720276 H 6.1262613767 1.1840783963 -4.9691334375 H 6.6826684618 0.5292365818 -3.6516353023 O 2.4500048216 0.6719454204 -2.6341601623 H 1.5642353682 0.8414269899 -2.9900169584 H -12.8073380388 0.3967858299 22.9124269918 O 3.9403610998 -1.0033751185 -4.0060437802 H 4.6086906667 -1.7081675869 -4.1842488029 H 3.1331611928 -1.4368166046 -3.6448456593 O 3.5789047246 1.3687253274 -5.2203446051 H 3.1989952271 0.7327984553 -5.8752012205 H 3.1373000877 2.2324300287 -5.3905595084 O 4.7119169124 0.2775129716 -1.6374674112 H 5.2884588972 0.7449117415 -0.9995171702 H 3.8855685416 0.0599778949 -1.1342163434 N -13.7475926078 0.4282857632 22.4894301627 H -14.1097312526 1.4265746768 22.6450983810 H -13.8083945048 0.1029196854 21.4885535916 H -14.3475651465 -0.2507027285 23.0084230230 23 # ORCA AIMD Position Step 1758, t=1758.00 fs, E_Pot=-756.30058931 Hartree Al 4.0072323585 0.8543132931 -3.3953910372 O 4.0912460946 2.7656994980 -2.9059992444 H 4.7360814972 3.5090067552 -3.0647379572 H 3.3269939325 3.0820653356 -2.3735832439 O 5.8973901753 0.9512939902 -4.0411778649 H 6.1304046554 1.1887304582 -4.9683813445 H 6.6929925837 0.5300196370 -3.6455886325 O 2.4568613219 0.6719710968 -2.6352221363 H 1.5682212536 0.8389021373 -2.9963590549 H -12.7862275827 0.3998109471 22.9314790667 O 3.9446391405 -1.0035133486 -4.0072392921 H 4.6091952075 -1.7078142633 -4.1784379053 H 3.1343386383 -1.4342469374 -3.6496889058 O 3.5831359963 1.3712620994 -5.2255940264 H 3.1996777502 0.7360033435 -5.8768002655 H 3.1442801110 2.2369482061 -5.4010995284 O 4.7184770684 0.2773860164 -1.6421253414 H 5.2878533994 0.7404511811 -1.0029525165 H 3.8950087430 0.0543991402 -1.1364362273 N -13.7345061426 0.4292524168 22.5105527472 H -14.1079559972 1.4225131555 22.6567466935 H -13.7827138837 0.0995397394 21.5074121565 H -14.3385366489 -0.2656102585 23.0241658197 23 # ORCA AIMD Position Step 1759, t=1759.00 fs, E_Pot=-756.30140721 Hartree Al 4.0132726534 0.8554851074 -3.3986925204 O 4.0942640284 2.7645659730 -2.9086045836 H 4.7404887810 3.5034530329 -3.0638691375 H 3.3311858333 3.0861576271 -2.3768558226 O 5.9014712742 0.9493684455 -4.0421967889 H 6.1339827280 1.1933897073 -4.9667782616 H 6.7029813419 0.5312968668 -3.6388088258 O 2.4635189037 0.6720487335 -2.6364024793 H 1.5722609751 0.8355634904 -3.0009733726 H -12.7631906528 0.4010929216 22.9475068908 O 3.9489470341 -1.0038169181 -4.0085193220 H 4.6098111936 -1.7068346912 -4.1726735105 H 3.1350077673 -1.4318720188 -3.6541744822 O 3.5872019538 1.3739698312 -5.2311274043 H 3.2015390502 0.7390889419 -5.8772938622 H 3.1521248034 2.2408399314 -5.4115729366 O 4.7249509545 0.2771510903 -1.6468172574 H 5.2909649925 0.7381053530 -1.0047684058 H 3.9039874125 0.0484552688 -1.1399804060 N -13.7221194038 0.4302743458 22.5318350977 H -14.1045671012 1.4081640883 22.6645081823 H -13.7529451368 0.1022296580 21.5307141643 H -14.3274640419 -0.2753327296 23.0405328499 23 # ORCA AIMD Position Step 1760, t=1760.00 fs, E_Pot=-756.30237777 Hartree Al 4.0193779750 0.8566428241 -3.4018341968 O 4.0975711208 2.7636500334 -2.9114102484 H 4.7413462007 3.4946698439 -3.0611362155 H 3.3357481298 3.0903985832 -2.3800201787 O 5.9056435979 0.9473606713 -4.0431268968 H 6.1373477504 1.1980001733 -4.9646729679 H 6.7103866063 0.5342776252 -3.6327095202 O 2.4698876837 0.6721902483 -2.6377397772 H 1.5776454912 0.8312141656 -3.0033358467 H -12.7412696086 0.4012525226 22.9603234461 O 3.9531788079 -1.0042004247 -4.0098575350 H 4.6119602772 -1.7066723345 -4.1673636549 H 3.1354163921 -1.4295078947 -3.6583747496 O 3.5911301097 1.3768878895 -5.2368844487 H 3.2041721116 0.7412813951 -5.8774854385 H 3.1608878773 2.2440220639 -5.4218416517 O 4.7313242219 0.2767904330 -1.6515404931 H 5.2982027192 0.7381825146 -1.0047177105 H 3.9123398686 0.0420983256 -1.1449768916 N -13.7101984016 0.4309880675 22.5533230380 H -14.1003816709 1.3872660680 22.6694711483 H -13.7198578026 0.1104878619 21.5574839632 H -14.3131162568 -0.2786734778 23.0567417255 23 # ORCA AIMD Position Step 1761, t=1761.00 fs, E_Pot=-756.30280766 Hartree Al 4.0255294198 0.8577801548 -3.4048152005 O 4.1010220183 2.7628294220 -2.9143650688 H 4.7410277938 3.4851850219 -3.0572097200 H 3.3407180071 3.0944219040 -2.3831934937 O 5.9099513505 0.9452393388 -4.0438920835 H 6.1408824811 1.2025630014 -4.9625737685 H 6.7141021306 0.5395415246 -3.6281401219 O 2.4759501357 0.6723946324 -2.6392466653 H 1.5845913666 0.8258651581 -3.0033596548 H -12.7228381491 0.4010588040 22.9702769352 O 3.9572542534 -1.0046081343 -4.0112348970 H 4.6165227238 -1.7082774044 -4.1627562610 H 3.1359333904 -1.4269734461 -3.6624027132 O 3.5949681767 1.3800220238 -5.2427914566 H 3.2071329175 0.7418743346 -5.8781890766 H 3.1703418317 2.2468608574 -5.4319190462 O 4.7376740885 0.2763544422 -1.6562145472 H 5.3084639761 0.7398412403 -1.0039778507 H 3.9199310761 0.0353578130 -1.1513572636 N -13.6983859150 0.4310170047 22.5750455042 H -14.0970977423 1.3660698955 22.6731045101 H -13.6844865805 0.1229775293 21.5852500301 H -14.2955070442 -0.2760788680 23.0728094975 23 # ORCA AIMD Position Step 1762, t=1762.00 fs, E_Pot=-756.30270060 Hartree Al 4.0317078697 0.8588895886 -3.4076361409 O 4.1044361484 2.7619402375 -2.9174128908 H 4.7425845386 3.4781870436 -3.0529027276 H 3.3460227327 3.0978651345 -2.3864375238 O 5.9143464436 0.9430239192 -4.0444751946 H 6.1449119550 1.2070899319 -4.9609083151 H 6.7145983312 0.5468434562 -3.6251078815 O 2.4817690779 0.6726486286 -2.6409077640 H 1.5921686461 0.8197273004 -3.0014346770 H -12.7088892054 0.4013623057 22.9784543526 O 3.9611608965 -1.0050399739 -4.0126509300 H 4.6233630049 -1.7116062803 -4.1588322849 H 3.1368913457 -1.4241788208 -3.6663493062 O 3.5987673398 1.3833337707 -5.2487885975 H 3.2101513224 0.7405935468 -5.8798671503 H 3.1800696296 2.2500017274 -5.4419529456 O 4.7441283331 0.2759305917 -1.6607227513 H 5.3197637042 0.7415848364 -1.0044812813 H 3.9267259071 0.0283416263 -1.1589164412 N -13.6863062111 0.4300985112 22.5969818191 H -14.0966438371 1.3513307036 22.6768989213 H -13.6479602736 0.1378278192 21.6108383898 H -14.2758672503 -0.2696325720 23.0895289987 23 # ORCA AIMD Position Step 1763, t=1763.00 fs, E_Pot=-756.30260897 Hartree Al 4.0378945303 0.8599663093 -3.4103003794 O 4.1076897707 2.7608696234 -2.9205176104 H 4.7482917329 3.4759442242 -3.0488062570 H 3.3514681410 3.1004392386 -2.3897330832 O 5.9187019616 0.9407806280 -4.0449291437 H 6.1496336521 1.2115381537 -4.9597952529 H 6.7137641587 0.5552340217 -3.6228193859 O 2.4874601054 0.6729312935 -2.6426891091 H 1.5987246741 0.8131207337 -2.9982524290 H -12.6987662552 0.4030053196 22.9866499157 O 3.9649589404 -1.0055460539 -4.0141244350 H 4.6313888809 -1.7156654191 -4.1553460275 H 3.1384460303 -1.4211844576 -3.6702291493 O 3.6025647760 1.3867477168 -5.2548462900 H 3.2132459723 0.7377853784 -5.8824521675 H 3.1896224391 2.2540593791 -5.4521541989 O 4.7508045073 0.2755954295 -1.6649712980 H 5.3301961594 0.7420231320 -1.0078909183 H 3.9327895823 0.0212198866 -1.1673722587 N -13.6737049703 0.4282541464 22.6190199722 H -14.0999279730 1.3471412883 22.6819777834 H -13.6114140387 0.1531064932 21.6316015915 H -14.2563178234 -0.2626376469 23.1082256483 23 # ORCA AIMD Position Step 1764, t=1764.00 fs, E_Pot=-756.30257989 Hartree Al 4.0440699804 0.8610057309 -3.4128135073 O 4.1107965120 2.7596391535 -2.9236794552 H 4.7583683005 3.4784580040 -3.0450348954 H 3.3567136363 3.1019884434 -2.3929450662 O 5.9228561462 0.9386015293 -4.0453561015 H 6.1551089839 1.2157825802 -4.9590225038 H 6.7142071030 0.5634306000 -3.6200331357 O 2.4931355139 0.6732226525 -2.6445565097 H 1.6027064667 0.8063410311 -2.9944785438 H -12.6903879139 0.4067317893 22.9971117612 O 3.9687488882 -1.0061935092 -4.0156840924 H 4.6390754020 -1.7190424389 -4.1519745660 H 3.1405428284 -1.4181932425 -3.6739704921 O 3.6063740018 1.3901771270 -5.2609636610 H 3.2166866948 0.7343368065 -5.8854357524 H 3.1986855090 2.2592743299 -5.4626985516 O 4.7577575744 0.2753804274 -1.6689316827 H 5.3386683124 0.7404356562 -1.0148432525 H 3.9383315888 0.0142239186 -1.1764460743 N -13.6605689759 0.4258586155 22.6409225012 H -14.1057569949 1.3525727767 22.6889679200 H -13.5760232317 0.1673037997 21.6467308024 H -14.2391126442 -0.2586069033 23.1301761126 23 # ORCA AIMD Position Step 1765, t=1765.00 fs, E_Pot=-756.30224597 Hartree Al 4.0502170648 0.8620052461 -3.4151848115 O 4.1139052722 2.7584083695 -2.9269283985 H 4.7708723252 3.4834081611 -3.0412526059 H 3.3613990683 3.1024710185 -2.3958996697 O 5.9266846935 0.9365636140 -4.0458596772 H 6.1613006545 1.2196460130 -4.9581592322 H 6.7180508785 0.5704297131 -3.6156976673 O 2.4988483516 0.6735117155 -2.6464942203 H 1.6034978714 0.7995232944 -2.9904210089 H -12.6810424752 0.4131293259 23.0120757096 O 3.9726240120 -1.0070266747 -4.0173563391 H 4.6451610973 -1.7206087644 -4.1484670675 H 3.1429693691 -1.4154835903 -3.6774540618 O 3.6101888782 1.3935565351 -5.2671533138 H 3.2208113556 0.7313256301 -5.8881795858 H 3.2071854806 2.2653438176 -5.4736656096 O 4.7649601237 0.2752578713 -1.6726579378 H 5.3452460883 0.7370244887 -1.0246363397 H 3.9436646270 0.0076084265 -1.1858884326 N -13.6471237238 0.4234641155 22.6623693953 H -14.1111622044 1.3625506814 22.6981927141 H -13.5430061389 0.1795462582 21.6577360198 H -14.2255590200 -0.2598536651 23.1557896371 23 # ORCA AIMD Position Step 1766, t=1766.00 fs, E_Pot=-756.30163161 Hartree Al 4.0563187356 0.8629638781 -3.4174262677 O 4.1172181894 2.7573941093 -2.9302992523 H 4.7828863601 3.4875092721 -3.0369838928 H 3.3652899693 3.1018766980 -2.3984856854 O 5.9301694378 0.9346937435 -4.0464880815 H 6.1681451175 1.2229611592 -4.9568199503 H 6.7257989908 0.5760033672 -3.6095982213 O 2.5045680080 0.6737986036 -2.6485158018 H 1.6018703042 0.7926168239 -2.9858883641 H -12.6686860740 0.4225698513 23.0331732860 O 3.9766310425 -1.0080409133 -4.0191555758 H 4.6491609638 -1.7200319632 -4.1447591141 H 3.1454952271 -1.4133123293 -3.6805623797 O 3.6139996426 1.3968627448 -5.2734221879 H 3.2258242409 0.7296202753 -5.8902778270 H 3.2152557085 2.2715050638 -5.4850147236 O 4.7723164039 0.2751475504 -1.6762784538 H 5.3510654372 0.7328230142 -1.0353929513 H 3.9491131771 0.0016303738 -1.1954549152 N -13.6336968953 0.4215170329 22.6830807641 H -14.1128313237 1.3709873497 22.7099228523 H -13.5135335453 0.1894384307 21.6677294506 H -14.2152216016 -0.2664712643 23.1840422537 23 # ORCA AIMD Position Step 1767, t=1767.00 fs, E_Pot=-756.30118868 Hartree Al 4.0623593425 0.8638824528 -3.4195525417 O 4.1208921718 2.7567748564 -2.9338090166 H 4.7919726082 3.4880938151 -3.0318925863 H 3.3683847135 3.1001537160 -2.4007386151 O 5.9334127759 0.9329595422 -4.0472117299 H 6.1755971970 1.2256335602 -4.9548356631 H 6.7360462036 0.5807807387 -3.6025341671 O 2.5102040997 0.6740902836 -2.6506536829 H 1.5995820640 0.7854601547 -2.9803626634 H -12.6531418628 0.4351618555 23.0609308181 O 3.9807516006 -1.0091782647 -4.0210800428 H 4.6515316978 -1.7179268450 -4.1409800995 H 3.1479975711 -1.4118353323 -3.6832376241 O 3.6178081137 1.4001139661 -5.2797548321 H 3.2316635089 0.7295835465 -5.8917752919 H 3.2231183970 2.2768519979 -5.4966349490 O 4.7797030353 0.2749465957 -1.6799573038 H 5.3577905030 0.7292565582 -1.0447060512 H 3.9549173788 -0.0034935614 -1.2048644432 N -13.6205459799 0.4202096652 22.7029341749 H -14.1083903213 1.3733020614 22.7244158316 H -13.4884985552 0.1967926677 21.6800644656 H -14.2060695844 -0.2764746414 23.2126648958 23 # ORCA AIMD Position Step 1768, t=1768.00 fs, E_Pot=-756.30134603 Hartree Al 4.0683233416 0.8647602981 -3.4215775569 O 4.1249790057 2.7566303645 -2.9374480022 H 4.7971240004 3.4841129340 -3.0259129701 H 3.3708887707 3.0971916460 -2.4028333721 O 5.9365864092 0.9312942094 -4.0479455476 H 6.1836408448 1.2276750539 -4.9523259044 H 6.7462554613 0.5858348348 -3.5958979437 O 2.5156595144 0.6743942024 -2.6529392019 H 1.5984972904 0.7779059701 -2.9733353166 H -12.6363606784 0.4506876234 23.0946325696 O 3.9849088266 -1.0103427388 -4.0231138125 H 4.6534689637 -1.7156355410 -4.1373904897 H 3.1505353192 -1.4110728330 -3.6855091913 O 3.6216371381 1.4033510326 -5.2861051426 H 3.2379798142 0.7309778300 -5.8931985580 H 3.2309262165 2.2807230068 -5.5084202260 O 4.7870266349 0.2745768076 -1.6838309305 H 5.3667011134 0.7274212242 -1.0506581315 H 3.9611962156 -0.0076053826 -1.2137824011 N -13.6077437771 0.4195014079 22.7219955547 H -14.0970226337 1.3675332762 22.7418569617 H -13.4683154241 0.2014242273 21.6971381436 H -14.1954651667 -0.2869374642 23.2389921381 23 # ORCA AIMD Position Step 1769, t=1769.00 fs, E_Pot=-756.30205521 Hartree Al 4.0741957070 0.8655963668 -3.4235167475 O 4.1294080524 2.7569182120 -2.9411820709 H 4.7990876101 3.4764529946 -3.0192480095 H 3.3731421943 3.0928537782 -2.4050379977 O 5.9398532821 0.9296349608 -4.0485970232 H 6.1922528939 1.2291880472 -4.9496340574 H 6.7540104083 0.5920940489 -3.5909726925 O 2.5208826232 0.6747114852 -2.6553801079 H 1.5996613818 0.7699319756 -2.9646342608 H -12.6216035316 0.4685594460 23.1325765026 O 3.9890006490 -1.0114330311 -4.0252331659 H 4.6563674111 -1.7146673999 -4.1342721667 H 3.1533348663 -1.4109391839 -3.6874854665 O 3.6255277242 1.4066094206 -5.2924017442 H 3.2442606870 0.7331448905 -5.8953559981 H 3.2386638845 2.2829432570 -5.5203166066 O 4.7942766756 0.2740249210 -1.6879493403 H 5.3778603499 0.7274497761 -1.0527287203 H 3.9679103218 -0.0106223946 -1.2218037650 N -13.5951617535 0.4191983336 22.7404788926 H -14.0796281912 1.3545885963 22.7623057587 H -13.4528258026 0.2030703731 21.7197411887 H -14.1812211332 -0.2952213579 23.2608574260 23 # ORCA AIMD Position Step 1770, t=1770.00 fs, E_Pot=-756.30275511 Hartree Al 4.0799553807 0.8663887653 -3.4253817739 O 4.1340111513 2.7574862427 -2.9449684875 H 4.8001507949 3.4676652331 -3.0122492801 H 3.3754518982 3.0870486147 -2.4075953958 O 5.9433057794 0.9279515872 -4.0491147392 H 6.2013611982 1.2303185835 -4.9471595650 H 6.7580441596 0.5999332018 -3.5883322149 O 2.5258978173 0.6750381666 -2.6579623889 H 1.6029609164 0.7616352105 -2.9544776457 H -12.6119113397 0.4878754541 23.1726605935 O 3.9929528899 -1.0123845399 -4.0274197428 H 4.6611264173 -1.7159815345 -4.1317947801 H 3.1566577909 -1.4113045210 -3.6892907243 O 3.6295294465 1.4098940494 -5.2985682998 H 3.2500203189 0.7353264221 -5.8990213690 H 3.2461200981 2.2839207333 -5.5323574528 O 4.8015360334 0.2733494832 -1.6922598840 H 5.3899515515 0.7283920079 -1.0519898786 H 3.9748905052 -0.0125279274 -1.2285306784 N -13.5825303222 0.4190220584 22.7586803683 H -14.0587858793 1.3381489200 22.7856691840 H -13.4412715941 0.2013857504 21.7467826156 H -14.1623409141 -0.2998886283 23.2772497942 23 # ORCA AIMD Position Step 1771, t=1771.00 fs, E_Pot=-756.30303468 Hartree Al 4.0855809266 0.8671353690 -3.4271840211 O 4.1385894808 2.7581266875 -2.9487744279 H 4.8032554960 3.4610109033 -3.0052574045 H 3.3779359189 3.0798307019 -2.4106003237 O 5.9469420427 0.9262596131 -4.0495153723 H 6.2107911412 1.2311834202 -4.9451717200 H 6.7586867300 0.6090266255 -3.5875876923 O 2.5308017176 0.6753660960 -2.6606514570 H 1.6071680368 0.7532137245 -2.9434343749 H -12.6089598379 0.5075347286 23.2129156254 O 3.9967602049 -1.0131974383 -4.0296685056 H 4.6676546310 -1.7194774673 -4.1299542160 H 3.1606683424 -1.4120759991 -3.6910100228 O 3.6336836113 1.4131667789 -5.3045505471 H 3.2550215107 0.7370736504 -5.9045837693 H 3.2529655919 2.2844587216 -5.5446226549 O 4.8089332214 0.2726448742 -1.6966469678 H 5.4009643447 0.7287484103 -1.0504086983 H 3.9819623802 -0.0133375477 -1.2336711749 N -13.5695280006 0.4186858952 22.7769092473 H -14.0382215442 1.3237185317 22.8117000405 H -13.4324143504 0.1960433077 21.7756489092 H -14.1392371456 -0.3010290965 23.2885358326 23 # ORCA AIMD Position Step 1772, t=1772.00 fs, E_Pot=-756.30312849 Hartree Al 4.0910550731 0.8678334027 -3.4289366616 O 4.1430106415 2.7586715123 -2.9525923657 H 4.8105268061 3.4589065179 -2.9984217159 H 3.3804650145 3.0714516637 -2.4139422763 O 5.9506769106 0.9246140373 -4.0498828693 H 6.2202640867 1.2318372260 -4.9437361936 H 6.7577191897 0.6184747261 -3.5874790772 O 2.5357238828 0.6756872091 -2.6634030445 H 1.6105119344 0.7448907971 -2.9322091313 H -12.6124468182 0.5264084791 23.2519318747 O 4.0004880456 -1.0139316715 -4.0319874854 H 4.6749139430 -1.7240408575 -4.1286012495 H 3.1653758492 -1.4132277645 -3.6926702955 O 3.6380076993 1.4163561822 -5.3103347762 H 3.2593885740 0.7384767953 -5.9118629094 H 3.2589102945 2.2853814793 -5.5571547685 O 4.8165719134 0.2719922563 -1.7009913827 H 5.4091894645 0.7272219386 -1.0498297850 H 3.9890916854 -0.0130655731 -1.2371519405 N -13.5558929120 0.4180202450 22.7954085812 H -14.0216760124 1.3165336372 22.8399609657 H -13.4247468476 0.1869158587 21.8030502905 H -14.1136553136 -0.3002652864 23.2964163896 23 # ORCA AIMD Position Step 1773, t=1773.00 fs, E_Pot=-756.30330014 Hartree Al 4.0963598618 0.8684826259 -3.4306528523 O 4.1472844102 2.7590782963 -2.9564413094 H 4.8219834129 3.4615942695 -2.9916280597 H 3.3827521359 3.0623124267 -2.4173611436 O 5.9543835233 0.9230876179 -4.0503403012 H 6.2294364211 1.2322585983 -4.9427076234 H 6.7576419870 0.6271548303 -3.5863186813 O 2.5407676948 0.6759982245 -2.6661855691 H 1.6116961212 0.7368198137 -2.9213118164 H -12.6200779100 0.5435246616 23.2890940140 O 4.0042388774 -1.0146724898 -4.0343925340 H 4.6814851403 -1.7281240278 -4.1275410944 H 3.1706011360 -1.4147916940 -3.6942240386 O 3.6424897528 1.4193849122 -5.3159478754 H 3.2635390305 0.7400768354 -5.9202066114 H 3.2638480627 2.2871792537 -5.5698711607 O 4.8244858699 0.2714239369 -1.7052140179 H 5.4139456277 0.7232693453 -1.0512089138 H 3.9963635616 -0.0117238291 -1.2391536125 N -13.5415410531 0.4171111623 22.8142761619 H -14.0114236205 1.3188338885 22.8697257555 H -13.4167664221 0.1743205720 21.8262773541 H -14.0882909015 -0.3003775801 23.3035741630 23 # ORCA AIMD Position Step 1774, t=1774.00 fs, E_Pot=-756.30323902 Hartree Al 4.1014815432 0.8690834379 -3.4323485956 O 4.1515595064 2.7594426424 -2.9603518849 H 4.8354097506 3.4670399984 -2.9846050359 H 3.3845093773 3.0528872485 -2.4205573353 O 5.9579647484 0.9217379483 -4.0509934555 H 6.2379849271 1.2323964916 -4.9418888074 H 6.7604624914 0.6342035548 -3.5827366908 O 2.5459571847 0.6763018097 -2.6689847844 H 1.6105937010 0.7290610432 -2.9109064223 H -12.6280633131 0.5582198067 23.3245898911 O 4.0081006336 -1.0154880713 -4.0368956934 H 4.6862512521 -1.7304511734 -4.1266448756 H 3.1760955001 -1.4167988487 -3.6956072372 O 3.6470922808 1.4222035764 -5.3214420529 H 3.2680080119 0.7425680305 -5.9287692629 H 3.2679561246 2.2897538679 -5.5824892830 O 4.8326187150 0.2709125619 -1.7092984670 H 5.4158601011 0.7173043925 -1.0542883725 H 4.0039775978 -0.0093383274 -1.2400831128 N -13.5266449898 0.4163118687 22.8334336430 H -14.0073198716 1.3282641182 22.8998903669 H -13.4072473063 0.1592503521 21.8444982352 H -14.0659178434 -0.3042481993 23.3128269010 23 # ORCA AIMD Position Step 1775, t=1775.00 fs, E_Pot=-756.30265307 Hartree Al 4.1064116906 0.8696375663 -3.4340419179 O 4.1560340478 2.7599260699 -2.9643460620 H 4.8475972714 3.4722077655 -2.9771012954 H 3.3856499243 3.0435932036 -2.4233528134 O 5.9614186424 0.9205794809 -4.0518789141 H 6.2456882147 1.2322068185 -4.9411432893 H 6.7665650933 0.6394211539 -3.5763897040 O 2.5512306107 0.6766050610 -2.6718047592 H 1.6083894369 0.7216010761 -2.9008221385 H -12.6321813042 0.5701901836 23.3591173939 O 4.0121098715 -1.0164008264 -4.0394994927 H 4.6889046647 -1.7305426006 -4.1259145132 H 3.1816296908 -1.4192262909 -3.6967760860 O 3.6517697837 1.4248094137 -5.3268725553 H 3.2732258792 0.7464085055 -5.9368709927 H 3.2716452415 2.2925261153 -5.5945575254 O 4.8408472289 0.2703831370 -1.7132883437 H 5.4166679505 0.7105460125 -1.0577492513 H 4.0121036124 -0.0059931940 -1.2404662022 N -13.5115906276 0.4160327379 22.8526968194 H -14.0073481565 1.3393035183 22.9290890857 H -13.3953532522 0.1433530593 21.8591263787 H -14.0482221716 -0.3134035505 23.3260276074 23 # ORCA AIMD Position Step 1776, t=1776.00 fs, E_Pot=-756.30181321 Hartree Al 4.1111471528 0.8701473537 -3.4357523363 O 4.1608522141 2.7606657958 -2.9684240228 H 4.8558843698 3.4745951220 -2.9689938639 H 3.3864110572 3.0346901522 -2.4258059022 O 5.9648510289 0.9195787492 -4.0529468731 H 6.2524788852 1.2316882229 -4.9404870284 H 6.7744727986 0.6433140690 -3.5681469830 O 2.5564813150 0.6769164260 -2.6746576644 H 1.6069640294 0.7144073877 -2.8907485456 H -12.6292699816 0.5793520141 23.3932362732 O 4.0162378595 -1.0173794440 -4.0421948101 H 4.6900911661 -1.7288746060 -4.1254889770 H 3.1870835267 -1.4219609327 -3.6977431670 O 3.6564878642 1.4272421935 -5.3322764668 H 3.2793738723 0.7515685313 -5.9442394742 H 3.2754145712 2.2947620570 -5.6055606760 O 4.8490320384 0.2697453155 -1.7172576550 H 5.4185718629 0.7045393621 -1.0598261471 H 4.0207444889 -0.0018646353 -1.2408114918 N -13.4968359313 0.4164925287 22.8719149716 H -14.0089172595 1.3461009390 22.9559813087 H -13.3806101995 0.1286216715 21.8730788469 H -14.0349602540 -0.3269441995 23.3432975081 23 # ORCA AIMD Position Step 1777, t=1777.00 fs, E_Pot=-756.30125251 Hartree Al 4.1156888567 0.8706154905 -3.4375000476 O 4.1660421759 2.7617137696 -2.9725630955 H 4.8591663576 3.4732151781 -2.9602980846 H 3.3873220333 3.0262642235 -2.4282136936 O 5.9684220665 0.9186762171 -4.0540913314 H 6.2584333832 1.2308838807 -4.9400765944 H 6.7816840297 0.6467534242 -3.5596203454 O 2.5616191296 0.6772426502 -2.6775496222 H 1.6079206874 0.7074806509 -2.8804799821 H -12.6184738762 0.5855951522 23.4266577585 O 4.0204030357 -1.0183516576 -4.0449631683 H 4.6911807613 -1.7266625175 -4.1255998288 H 3.1924608580 -1.4248114417 -3.6985812167 O 3.6612359564 1.4295614062 -5.3376588892 H 3.2863495271 0.7574868792 -5.9510677599 H 3.2796687630 2.2959711449 -5.6150541147 O 4.8570804284 0.2689375448 -1.7212561718 H 5.4233034891 0.7004627161 -1.0592724986 H 4.0296575382 0.0027712736 -1.2414920697 N -13.4827389793 0.4176375005 22.8910810506 H -14.0099107668 1.3446041276 22.9795154910 H -13.3628193981 0.1169376672 21.8894266400 H -14.0241788590 -0.3418462048 23.3632303683 23 # ORCA AIMD Position Step 1778, t=1778.00 fs, E_Pot=-756.30123735 Hartree Al 4.1200389988 0.8710411966 -3.4393023242 O 4.1715062907 2.7630145335 -2.9767306217 H 4.8582464924 3.4689166747 -2.9510862029 H 3.3889770916 3.0182871958 -2.4309674589 O 5.9722686291 0.9178161419 -4.0552032619 H 6.2637305221 1.2298688699 -4.9401549807 H 6.7859351427 0.6505285526 -3.5523855847 O 2.5666158118 0.6775894991 -2.6804741865 H 1.6118433142 0.7008590805 -2.8700352040 H -12.6014434623 0.5886896131 23.4580370034 O 4.0245061166 -1.0192343867 -4.0477826731 H 4.6937104054 -1.7253119440 -4.1264854470 H 3.1978632698 -1.4275546317 -3.6994025992 O 3.6660296302 1.4318176766 -5.3429907805 H 3.2938411459 0.7632369239 -5.9578917031 H 3.2845761003 2.2961824676 -5.6227797491 O 4.8649890757 0.2679628353 -1.7252583119 H 5.4313155656 0.6985327843 -1.0562140691 H 4.0384257616 0.0075881697 -1.2427085692 N -13.4694424092 0.4192176556 22.9103415874 H -14.0092041573 1.3334036184 22.9990700430 H -13.3419833979 0.1096841146 21.9102757537 H -14.0132682828 -0.3543818088 23.3838023917 23 # ORCA AIMD Position Step 1779, t=1779.00 fs, E_Pot=-756.30159259 Hartree Al 4.1241996249 0.8714226098 -3.4411746106 O 4.1770535695 2.7644152205 -2.9808975322 H 4.8555521127 3.4641006349 -2.9414289680 H 3.3917864110 3.0107234141 -2.4343809080 O 5.9764453164 0.9169715944 -4.0562200309 H 6.2685602192 1.2286928829 -4.9408776157 H 6.7861918432 0.6550045449 -3.5473505841 O 2.5715237872 0.6779608048 -2.6834096173 H 1.6180170561 0.6946202973 -2.8596983147 H -12.5813965018 0.5884381896 23.4854499610 O 4.0284812065 -1.0199752431 -4.0506364788 H 4.6986672269 -1.7257011961 -4.1282993041 H 3.2033729868 -1.4300145563 -3.7003074750 O 3.6709004431 1.4340267934 -5.3482244810 H 3.3015045891 0.7678948693 -5.9652807056 H 3.2900341362 2.2959778720 -5.6286998201 O 4.8728407487 0.2668876607 -1.7291549183 H 5.4417024254 0.6979715333 -1.0522279939 H 4.0465628386 0.0122562617 -1.2445103112 N -13.4568553950 0.4208868154 22.9299313261 H -14.0068743695 1.3139032513 23.0145106070 H -13.3182454908 0.1075173595 21.9361421749 H -14.0000525368 -0.3616036093 23.4032941040 23 # ORCA AIMD Position Step 1780, t=1780.00 fs, E_Pot=-756.30197991 Hartree Al 4.1281745359 0.8717572249 -3.4431311405 O 4.1824713100 2.7657203499 -2.9850545539 H 4.8542086184 3.4617902494 -2.9312976183 H 3.3957795890 3.0035822416 -2.4385470039 O 5.9809035749 0.9161517442 -4.0571514614 H 6.2730807229 1.2273550458 -4.9422421092 H 6.7830530898 0.6600289805 -3.5444206322 O 2.5764551136 0.6783609758 -2.6863269314 H 1.6247195168 0.6888274577 -2.8498658175 H -12.5617099023 0.5849675630 23.5072799314 O 4.0323300775 -1.0205794052 -4.0535187547 H 4.7059945389 -1.7276888171 -4.1310461363 H 3.2090147049 -1.4321179979 -3.7013552771 O 3.6758808358 1.4361595886 -5.3533155267 H 3.3091510965 0.7709239184 -5.9735318832 H 3.2957394922 2.2962706389 -5.6329643464 O 4.8807542598 0.2658068367 -1.7327970853 H 5.4528198351 0.6974828261 -1.0495937705 H 4.0536975510 0.0165265274 -1.2468726210 N -13.4447083801 0.4222740521 22.9500853682 H -14.0042701761 1.2900689107 23.0261812083 H -13.2918020450 0.1102686241 21.9658145126 H -13.9834213672 -0.3622794167 23.4208208655 23 # ORCA AIMD Position Step 1781, t=1781.00 fs, E_Pot=-756.30227533 Hartree Al 4.1319706623 0.8720412438 -3.4451853373 O 4.1876271282 2.7667850428 -2.9892122055 H 4.8565247064 3.4641167689 -2.9206488571 H 3.4005188860 2.9969842098 -2.4432549922 O 5.9855055088 0.9153983130 -4.0580766716 H 6.2773966305 1.2257958397 -4.9440614472 H 6.7785738674 0.6649917156 -3.5425762651 O 2.5815297259 0.6787944416 -2.6891974741 H 1.6300750234 0.6835273505 -2.8409168359 H -12.5448070522 0.5789180572 23.5228987317 O 4.0361232233 -1.0211062801 -4.0564357237 H 4.7146344252 -1.7301714397 -4.1345950967 H 3.2147158433 -1.4339069478 -3.7025505419 O 3.6809897102 1.4381530568 -5.3582442110 H 3.3168413238 0.7724019336 -5.9824778516 H 3.3013448174 2.2979140769 -5.6358027455 O 4.8888187888 0.2647991791 -1.7360573310 H 5.4631892423 0.6959329826 -1.0502432255 H 4.0597374367 0.0202653829 -1.2498104189 N -13.4326448223 0.4230540578 22.9709651709 H -14.0036014003 1.2674530222 23.0347798404 H -13.2628765121 0.1170618185 21.9967417103 H -13.9635429325 -0.3572037189 23.4365117270 23 # ORCA AIMD Position Step 1782, t=1782.00 fs, E_Pot=-756.30254374 Hartree Al 4.1355994477 0.8722707699 -3.4473509723 O 4.1925414604 2.7675996580 -2.9933871963 H 4.8627014742 3.4710095694 -2.9095645100 H 3.4052538414 2.9911251569 -2.4480766778 O 5.9900718001 0.9147666678 -4.0591103802 H 6.2815891937 1.2239267029 -4.9460524908 H 6.7754918457 0.6690904726 -3.5403254553 O 2.5868110579 0.6792651388 -2.6920013650 H 1.6330441798 0.6787408019 -2.8330481034 H -12.5315327692 0.5714786210 23.5330198459 O 4.0399627558 -1.0216355877 -4.0594001057 H 4.7230818105 -1.7316554411 -4.1387491389 H 3.2203514923 -1.4355051570 -3.7038632512 O 3.6862247255 1.4399397193 -5.3630202260 H 3.3248420082 0.7729671715 -5.9915494699 H 3.3066352017 2.3012868756 -5.6373977968 O 4.8970514631 0.2638969952 -1.7388759647 H 5.4721423989 0.6928252671 -1.0549955675 H 4.0649026093 0.0234623230 -1.2534137005 N -13.4203434259 0.4230604344 22.9925988047 H -14.0068846141 1.2512489900 23.0411250931 H -13.2317436404 0.1265734161 22.0258298362 H -13.9417982402 -0.3491217852 23.4514572738 23 # ORCA AIMD Position Step 1783, t=1783.00 fs, E_Pot=-756.30265693 Hartree Al 4.1390766693 0.8724429730 -3.4496424282 O 4.1973691661 2.7682963354 -2.9975816058 H 4.8708046752 3.4801627681 -2.8983742641 H 3.4092440231 2.9861928087 -2.4525765001 O 5.9944561707 0.9142983024 -4.0603446254 H 6.2857634449 1.2216769518 -4.9479703447 H 6.7760012601 0.6717181624 -3.5364968892 O 2.5922679369 0.6797749929 -2.6947298969 H 1.6340173900 0.6744790883 -2.8262231646 H -12.5209727180 0.5642793454 23.5396968978 O 4.0439333347 -1.0222263015 -4.0624229769 H 4.7300917979 -1.7309700218 -4.1433339401 H 3.2258150902 -1.4370578371 -3.7052652244 O 3.6915655012 1.4414799119 -5.3676704591 H 3.3334660831 0.7735154000 -6.0000462653 H 3.3116323003 2.3060785861 -5.6378089108 O 4.9053869454 0.2630770741 -1.7412813103 H 5.4800713251 0.6884744302 -1.0632712860 H 4.0696326738 0.0261955987 -1.2578039209 N -13.4076589550 0.4223937680 23.0148346262 H -14.0144026941 1.2438919176 23.0459464037 H -13.1988759069 0.1374380271 22.0506112229 H -13.9204076800 -0.3421300388 23.4673822391 23 # ORCA AIMD Position Step 1784, t=1784.00 fs, E_Pot=-756.30239340 Hartree Al 4.1424263570 0.8725605825 -3.4520788730 O 4.2023015036 2.7690757425 -3.0017676944 H 4.8779221888 3.4882245023 -2.8876234961 H 3.4121580285 2.9822667424 -2.4565964944 O 5.9986143077 0.9139968182 -4.0617942888 H 6.2900761179 1.2190307075 -4.9497122191 H 6.7806424512 0.6727979887 -3.5310000878 O 2.5977871098 0.6803221300 -2.6973780889 H 1.6345394054 0.6707629458 -2.8202592650 H -12.5106478327 0.5591808830 23.5460337370 O 4.0480658377 -1.0228889567 -4.0655060979 H 4.7351775048 -1.7277522246 -4.1482651070 H 3.2310965045 -1.4386774565 -3.7067765700 O 3.6969843612 1.4427783583 -5.3722180670 H 3.3429132315 0.7748518925 -6.0074366538 H 3.3165901300 2.3113591126 -5.6369751878 O 4.9136969602 0.2622700285 -1.7433842594 H 5.4882967756 0.6838957402 -1.0732714813 H 4.0744189872 0.0285752651 -1.2630179842 N -13.3947019931 0.4213968572 23.0373395076 H -14.0239486612 1.2440565250 23.0498996871 H -13.1651164720 0.1485910675 22.0702136383 H -13.9016913562 -0.3404623627 23.4860064067 23 # ORCA AIMD Position Step 1785, t=1785.00 fs, E_Pot=-756.30177548 Hartree Al 4.1456695158 0.8726185894 -3.4546703516 O 4.2074578316 2.7701051820 -3.0059030078 H 4.8819490468 3.4926553742 -2.8778550930 H 3.4140560430 2.9792679789 -2.4602363788 O 6.0026180230 0.9138262006 -4.0633841372 H 6.2947455505 1.2160369327 -4.9513504598 H 6.7880488078 0.6728335867 -3.5250138334 O 2.6032409048 0.6809049761 -2.6999485327 H 1.6365527827 0.6676232706 -2.8149410138 H -12.4978895393 0.5578868610 23.5551839700 O 4.0523259880 -1.0235758670 -4.0686446660 H 4.7388500505 -1.7226564937 -4.1535796468 H 3.2362502167 -1.4404240815 -3.7084378654 O 3.7024726957 1.4438804576 -5.3766587058 H 3.3530738494 0.7772708150 -6.0137098191 H 3.3217701809 2.3161239960 -5.6348739319 O 4.9218422507 0.2613953427 -1.7453379181 H 5.4984310928 0.6803269045 -1.0827421088 H 4.0796495532 0.0307037859 -1.2689408249 N -13.3817774731 0.4204367214 23.0596969853 H -14.0314882234 1.2476754003 23.0537211020 H -13.1318207041 0.1595148105 22.0860512351 H -13.8867076478 -0.3463385740 23.5078929092 23 # ORCA AIMD Position Step 1786, t=1786.00 fs, E_Pot=-756.30123000 Hartree Al 4.1488321442 0.8726163733 -3.4574294875 O 4.2128378734 2.7714645169 -3.0099333201 H 4.8821776692 3.4923773037 -2.8694473800 H 3.4155257829 2.9769598608 -2.4639800499 O 6.0066060129 0.9137287562 -4.0649896952 H 6.2999870902 1.2127866268 -4.9530655793 H 6.7958205832 0.6726238513 -3.5203957390 O 2.6085428441 0.6815213628 -2.7024366076 H 1.6412746521 0.6650850412 -2.8101556711 H -12.4810298528 0.5616098781 23.5695263203 O 4.0566288073 -1.0241971673 -4.0718244008 H 4.7423340581 -1.7170504535 -4.1594119915 H 3.2414312352 -1.4423114091 -3.7103421290 O 3.7080420599 1.4448484295 -5.3809540951 H 3.3636045873 0.7806085908 -6.0193006510 H 3.3273591851 2.3195608539 -5.6315645668 O 4.9297300821 0.2603966379 -1.7472815571 H 5.5115949010 0.6786572758 -1.0899068730 H 4.0854832328 0.0326387507 -1.2751986097 N -13.3692167940 0.4197075025 23.0815620593 H -14.0330900232 1.2504454513 23.0582995513 H -13.1005702287 0.1699683762 22.1007565536 H -13.8747640006 -0.3591277240 23.5320985778 23 # ORCA AIMD Position Step 1787, t=1787.00 fs, E_Pot=-756.30096539 Hartree Al 4.1519390755 0.8725527010 -3.4603653245 O 4.2183222910 2.7731192713 -3.0138169412 H 4.8796422990 3.4881695361 -2.8624679952 H 3.4173149950 2.9750402136 -2.4684349041 O 6.0107083172 0.9136538976 -4.0665013688 H 6.3059411712 1.2093684604 -4.9550133539 H 6.8017656993 0.6728654745 -3.5187932415 O 2.6136880430 0.6821715319 -2.7048322667 H 1.6486489334 0.6631481006 -2.8059284832 H -12.4608319451 0.5707596230 23.5897845441 O 4.0608772080 -1.0246531489 -4.0750290802 H 4.7470298239 -1.7124669006 -4.1659242157 H 3.2468050850 -1.4443504229 -3.7125850547 O 3.7137269009 1.4457333903 -5.3850358858 H 3.3740008960 0.7843430119 -6.0249626831 H 3.3333217123 2.3214098166 -5.6272732702 O 4.9373619114 0.2592767165 -1.7492843153 H 5.5276477460 0.6788873602 -1.0943370470 H 4.0918399661 0.0343927868 -1.2811884018 N -13.3571921894 0.4191778897 23.1027802978 H -14.0262314566 1.2493979312 23.0645652435 H -13.0728234296 0.1797674195 22.1171290161 H -13.8636746243 -0.3756536975 23.5564610953 23 # ORCA AIMD Position Step 1788, t=1788.00 fs, E_Pot=-756.30088157 Hartree Al 4.1550126722 0.8724252405 -3.4634825153 O 4.2237141956 2.7749311137 -3.0175437682 H 4.8768171394 3.4823852994 -2.8566266078 H 3.4199597704 2.9732573707 -2.4740653602 O 6.0149907356 0.9135788506 -4.0678746483 H 6.3126107585 1.2058321344 -4.9572175362 H 6.8048363366 0.6738638865 -3.5209491945 O 2.6187518463 0.6828590703 -2.7071215283 H 1.6573482116 0.6617756592 -2.8023930605 H -12.4404186437 0.5848997761 23.6150303314 O 4.0650106150 -1.0248758441 -4.0782484827 H 4.7538010852 -1.7098962552 -4.1732105366 H 3.2524785169 -1.4465934721 -3.7152267456 O 3.7195744859 1.4465515547 -5.3888251078 H 3.3837697576 0.7878968779 -6.0314598943 H 3.3393749127 2.3220357981 -5.6223812561 O 4.9448323606 0.2580993101 -1.7513323271 H 5.5450995144 0.6800797257 -1.0970476502 H 4.0984953261 0.0359573340 -1.2861887198 N -13.3456261954 0.4186728918 23.1233978553 H -14.0104328946 1.2436015558 23.0733224783 H -13.0495433432 0.1886000247 22.1371171031 H -13.8508665204 -0.3918064222 23.5785817647 23 # ORCA AIMD Position Step 1789, t=1789.00 fs, E_Pot=-756.30091835 Hartree Al 4.1580724929 0.8722307505 -3.4667816114 O 4.2288133119 2.7767109539 -3.0211405091 H 4.8767134005 3.4780178911 -2.8513997996 H 3.4235150676 2.9715093399 -2.4809843166 O 6.0194320881 0.9135162499 -4.0691503736 H 6.3198387631 1.2021806386 -4.9595372530 H 6.8055187117 0.6754175367 -3.5264087068 O 2.6238516534 0.6835898928 -2.7092900504 H 1.6653807703 0.6609054875 -2.7997227518 H -12.4238862269 0.6029473968 23.6433996064 O 4.0690400619 -1.0248588575 -4.0814851884 H 4.7624711843 -1.7092999081 -4.1812175740 H 3.2584540393 -1.4491534065 -3.7182687196 O 3.7256290949 1.4472749525 -5.3922591949 H 3.3926048259 0.7909761091 -6.0392251745 H 3.3450747035 2.3222396978 -5.6173501227 O 4.9522774172 0.2569566592 -1.7533634384 H 5.5617776526 0.6808385116 -1.0997832689 H 4.1052538757 0.0373377576 -1.2895354848 N -13.3342237713 0.4179690052 23.1435957568 H -13.9873705196 1.2342941810 23.0851212941 H -13.0309700120 0.1959633120 22.1612659408 H -13.8344200564 -0.4041323293 23.5967247889 23 # ORCA AIMD Position Step 1790, t=1790.00 fs, E_Pot=-756.30114823 Hartree Al 4.1611378434 0.8719668567 -3.4702617081 O 4.2335082568 2.7783103459 -3.0246543162 H 4.8814556335 3.4771973046 -2.8463434918 H 3.4275146798 2.9698905028 -2.4889003510 O 6.0239347770 0.9135076826 -4.0704403025 H 6.3273396155 1.1983963617 -4.9617432479 H 6.8056367716 0.6768874797 -3.5336679960 O 2.6290812695 0.6843694310 -2.7113253767 H 1.6710690157 0.6604767972 -2.7980455459 H -12.4145968474 0.6234918855 23.6729885647 O 4.0730438611 -1.0246552654 -4.0847540171 H 4.7718747706 -1.7096685839 -4.1897394317 H 3.2646516523 -1.4521806902 -3.7216664030 O 3.7319147547 1.4478441064 -5.3953132611 H 3.4004891725 0.7937722555 -6.0481497963 H 3.3499961583 2.3228472071 -5.6125944987 O 4.9598029337 0.2559251675 -1.7553183562 H 5.5757985699 0.6799754286 -1.1040367172 H 4.1121218889 0.0385847358 -1.2907931205 N -13.3225791753 0.4168599689 23.1636074306 H -13.9605907549 1.2245865080 23.1001779121 H -13.0165479305 0.2011970006 22.1885732403 H -13.8136383578 -0.4108045779 23.6103080430 23 # ORCA AIMD Position Step 1791, t=1791.00 fs, E_Pot=-756.30157793 Hartree Al 4.1642231119 0.8716303072 -3.4739169402 O 4.2378403055 2.7797016132 -3.0281277628 H 4.8911367636 3.4799844878 -2.8414110024 H 3.4311142245 2.9686620055 -2.4971971583 O 6.0283665070 0.9136060952 -4.0718823723 H 6.3347837117 1.1944862362 -4.9636748311 H 6.8076127894 0.6774312715 -3.5407295532 O 2.6344523979 0.6852008738 -2.7132232710 H 1.6740556469 0.6604597408 -2.7973668133 H -12.4140965451 0.6450868129 23.7024637878 O 4.0771283853 -1.0243467165 -4.0880759156 H 4.7804373384 -1.7095792876 -4.1984969172 H 3.2709571046 -1.4558071943 -3.7253507427 O 3.7384271942 1.4481991173 -5.3980046362 H 3.4076521650 0.7968715156 -6.0576578886 H 3.3539033501 2.3243148385 -5.6083679817 O 4.9674343662 0.2550360095 -1.7571767385 H 5.5862831698 0.6769731500 -1.1103800777 H 4.1193891625 0.0398073001 -1.2898682564 N -13.3102992152 0.4152217485 23.1836453786 H -13.9346651279 1.2185149498 23.1183683779 H -13.0050215534 0.2036075328 22.2167636158 H -13.7891753574 -0.4119946413 23.6200296407 23 # ORCA AIMD Position Step 1792, t=1792.00 fs, E_Pot=-756.30205934 Hartree Al 4.1673432606 0.8712200830 -3.4777406762 O 4.2419821989 2.7809850164 -3.0315750583 H 4.9037305265 3.4843096156 -2.8370562151 H 3.4335052605 2.9681660097 -2.5052053282 O 6.0326324702 0.9138485348 -4.0735757938 H 6.3418749922 1.1905169029 -4.9653500936 H 6.8132295446 0.6763920452 -3.5460173008 O 2.6398800051 0.6860835003 -2.7149835820 H 1.6754359313 0.6608671937 -2.7975844686 H -12.4216561152 0.6664888916 23.7313913663 O 4.0813756520 -1.0240035384 -4.0914668160 H 4.7869118454 -1.7078918175 -4.2072518128 H 3.2773101558 -1.4600806237 -3.7292804898 O 3.7451331756 1.4483138987 -5.4003800499 H 3.4144396024 0.8009813536 -6.0669564578 H 3.3568855044 2.3264464529 -5.6047009967 O 4.9751011067 0.2542641383 -1.7589742990 H 5.5936786899 0.6721814459 -1.1181975208 H 4.1275512698 0.0411361854 -1.2869804281 N -13.2971364409 0.4131148333 23.2038236143 H -13.9136008630 1.2191530409 23.1393318097 H -12.9947399662 0.2026860815 22.2430283950 H -13.7629264310 -0.4098622527 23.6277771488 23 # ORCA AIMD Position Step 1793, t=1793.00 fs, E_Pot=-756.30230069 Hartree Al 4.1705117042 0.8707367776 -3.4817240153 O 4.2461387091 2.7823171224 -3.0349809500 H 4.9162688983 3.4872455752 -2.8339731091 H 3.4343367072 2.9686906033 -2.5124921407 O 6.0367389658 0.9142344033 -4.0755307570 H 6.3484129856 1.1866246742 -4.9670068491 H 6.8225691570 0.6736360584 -3.5491426782 O 2.6452261150 0.6870146122 -2.7166094891 H 1.6771346070 0.6617366070 -2.7985445259 H -12.4343581434 0.6868503333 23.7603280085 O 4.0858077251 -1.0236564514 -4.0949305584 H 4.7909129714 -1.7042392895 -4.2159041952 H 3.2837469112 -1.4649209968 -3.7334662377 O 3.7519836799 1.4482126818 -5.4024926095 H 3.4211446993 0.8065709794 -6.0753823568 H 3.3593280777 2.3284940070 -5.6014348359 O 4.9826622388 0.2535409606 -1.7607958031 H 5.5995725216 0.6666732437 -1.1259120640 H 4.1371044012 0.0426644985 -1.2825455605 N -13.2830935877 0.4108530799 23.2240937972 H -13.8992566308 1.2266677607 23.1626133381 H -12.9840927305 0.1983677560 22.2651106657 H -13.7376080033 -0.4080207207 23.6362434151 23 # ORCA AIMD Position Step 1794, t=1794.00 fs, E_Pot=-756.30216762 Hartree Al 4.1737400365 0.8701824978 -3.4858558813 O 4.2504437127 2.7838248885 -3.0383132146 H 4.9262515155 3.4864653418 -2.8327195779 H 3.4339549059 2.9703678521 -2.5190538632 O 6.0408014118 0.9147242457 -4.0776678821 H 6.3543019967 1.1829804244 -4.9690181551 H 6.8338888863 0.6696084599 -3.5510042247 O 2.6503686764 0.6879927219 -2.7181054084 H 1.6808662802 0.6630957538 -2.8001153952 H -12.4477989076 0.7058122514 23.7906130216 O 4.0903789296 -1.0232870506 -4.0984570497 H 4.7930743289 -1.6991608303 -4.2245424920 H 3.2903776340 -1.4701359092 -3.7379619711 O 3.7589322107 1.4479605611 -5.4043805378 H 3.4278985113 0.8136394755 -6.0826559033 H 3.3617516592 2.3295418611 -5.5983106932 O 4.9899634012 0.2527851091 -1.7627442444 H 5.6060550583 0.6618036939 -1.1316390931 H 4.1483106980 0.0443923154 -1.2770046365 N -13.2684336531 0.4089154125 23.2442435227 H -13.8909100649 1.2378696787 23.1877201685 H -12.9719364562 0.1912255824 22.2823853216 H -13.7158739830 -0.4101486987 23.6480967521 23 # ORCA AIMD Position Step 1795, t=1795.00 fs, E_Pot=-756.30192595 Hartree Al 4.1770359921 0.8695602100 -3.4901220418 O 4.2549066776 2.7855486726 -3.0415421612 H 4.9325995116 3.4811694423 -2.8334492023 H 3.4333079002 2.9731533551 -2.5252798698 O 6.0449890892 0.9152604533 -4.0798687441 H 6.3595063613 1.1797319328 -4.9717188239 H 6.8445386738 0.6650664726 -3.5531601922 O 2.6552584313 0.6890201356 -2.7194764530 H 1.6872991518 0.6649354510 -2.8022422817 H -12.4574522555 0.7233370177 23.8237308103 O 4.0949964510 -1.0228383330 -4.1020268078 H 4.7948074302 -1.6938735105 -4.2334210194 H 3.2973054808 -1.4754814498 -3.7428238693 O 3.7659505361 1.4476367811 -5.4060554485 H 3.4346400193 0.8216732554 -6.0889587076 H 3.3645992425 2.3289756762 -5.5950780633 O 4.9969099545 0.2519445441 -1.7648891231 H 5.6147370504 0.6585649621 -1.1341423087 H 4.1610361288 0.0461998831 -1.2706786958 N -13.2535766219 0.4077036471 23.2640002343 H -13.8862896709 1.2477872363 23.2140655984 H -12.9577809989 0.1824423296 22.2962241860 H -13.6991533475 -0.4180038397 23.6648899355 23 # ORCA AIMD Position Step 1796, t=1796.00 fs, E_Pot=-756.30179182 Hartree Al 4.1804044194 0.8688718676 -3.4945046877 O 4.2594157310 2.7874223040 -3.0446604936 H 4.9359752805 3.4723468053 -2.8358202039 H 3.4335612708 2.9768970691 -2.5317129484 O 6.0494506164 0.9157934104 -4.0820381209 H 6.3639894345 1.1769680108 -4.9752606853 H 6.8521957484 0.6607077347 -3.5569840405 O 2.6599368930 0.6901033194 -2.7207262175 H 1.6957181068 0.6672015145 -2.8049698301 H -12.4602722164 0.7392497877 23.8603627214 O 4.0995608665 -1.0222437881 -4.1056193658 H 4.7977066916 -1.6897299168 -4.2428505137 H 3.3045603796 -1.4807265991 -3.7480739752 O 3.7730323251 1.4473062030 -5.4075050378 H 3.4411812933 0.8298069208 -6.0947889897 H 3.3680939763 2.3267714305 -5.5915726319 O 5.0035151417 0.2510285347 -1.7672224593 H 5.6259349674 0.6570776153 -1.1335884879 H 4.1747682274 0.0478609432 -1.2637231914 N -13.2389444453 0.4073568873 23.2831884460 H -13.8829553937 1.2517764890 23.2409183951 H -12.9416675399 0.1735462943 22.3093719507 H -13.6869850738 -0.4302296603 23.6864326085 23 # ORCA AIMD Position Step 1797, t=1797.00 fs, E_Pot=-756.30165596 Hartree Al 4.1838444836 0.8681189787 -3.4989814684 O 4.2637831895 2.7892873940 -3.0476975764 H 4.9385405036 3.4624454311 -2.8390569830 H 3.4356087423 2.9814500016 -2.5387523861 O 6.0542547465 0.9163029463 -4.0841492990 H 6.3676694479 1.1746880733 -4.9795149464 H 6.8558277590 0.6568581793 -3.5630284033 O 2.6645159496 0.6912514153 -2.7218587769 H 1.7043869097 0.6698094153 -2.8084182908 H -12.4558592692 0.7527600745 23.8995653856 O 4.1040176700 -1.0214669381 -4.1092248200 H 4.8027930251 -1.6875328281 -4.2530518415 H 3.3120283299 -1.4857255400 -3.7536589509 O 3.7801886592 1.4469951644 -5.4087091178 H 3.4473341154 0.8371283354 -6.1006869512 H 3.3721694197 2.3235760901 -5.5877404166 O 5.0098957450 0.2501054839 -1.7696537794 H 5.6385876560 0.6565673305 -1.1315684403 H 4.1887582130 0.0491005694 -1.2561735292 N -13.2248060626 0.4077515585 23.3018477158 H -13.8792799280 1.2470136372 23.2674357506 H -12.9238763521 0.1660258385 22.3247541617 H -13.6773510823 -0.4429837507 23.7110781166 23 # ORCA AIMD Position Step 1798, t=1798.00 fs, E_Pot=-756.30151850 Hartree Al 4.1873536415 0.8673023528 -3.5035279592 O 4.2678233613 2.7909468869 -3.0507168162 H 4.9430765093 3.4544407839 -2.8422151552 H 3.4397157430 2.9867656258 -2.5464275235 O 6.0593685127 0.9168046788 -4.0862538095 H 6.3704329948 1.1728269898 -4.9841344442 H 6.8560361503 0.6533460865 -3.5708110830 O 2.6691216343 0.6924730903 -2.7228783508 H 1.7113615802 0.6726729799 -2.8127301440 H -12.4461668715 0.7624829352 23.9388567355 O 4.1083877361 -1.0205284099 -4.1128515237 H 4.8100028508 -1.6870861977 -4.2640260729 H 3.3194798736 -1.4904312844 -3.7594602897 O 3.7874345544 1.4466861237 -5.4096612775 H 3.4530509814 0.8430029027 -6.1069089349 H 3.3765523643 2.3204633389 -5.5836122231 O 5.0162094486 0.2492684890 -1.7720497505 H 5.6509608485 0.6558471298 -1.1303385273 H 4.2023009022 0.0496687821 -1.2480930049 N -13.2112142812 0.4086276594 23.3202276525 H -13.8747980170 1.2329850895 23.2927585426 H -12.9046749076 0.1610156866 22.3444558618 H -13.6677363990 -0.4518900225 23.7366533743 23 # ORCA AIMD Position Step 1799, t=1799.00 fs, E_Pot=-756.30163902 Hartree Al 4.1909274695 0.8664225701 -3.5081185323 O 4.2714491628 2.7922520506 -3.0537931104 H 4.9515668981 3.4504252602 -2.8446088860 H 3.4454040680 2.9929442833 -2.5543261001 O 6.0646677723 0.9173438875 -4.0884603511 H 6.3721975106 1.1713015829 -4.9887150766 H 6.8548314981 0.6495490460 -3.5789886244 O 2.6738261127 0.6937735199 -2.7237927087 H 1.7155640424 0.6757346311 -2.8179875819 H -12.4341740547 0.7670008331 23.9751623897 O 4.1127583477 -1.0195031281 -4.1165248824 H 4.8182526404 -1.6872807849 -4.2755383334 H 3.3266508847 -1.4948592985 -3.7653294303 O 3.7947736520 1.4463328449 -5.4103846328 H 3.4584980899 0.8472680188 -6.1132417243 H 3.3809371084 2.3184934857 -5.5792411551 O 5.0225787685 0.2485922199 -1.7742868200 H 5.6616028265 0.6539378449 -1.1318317694 H 4.2149773664 0.0494078878 -1.2397279835 N -13.1980387106 0.4096911832 23.3386939882 H -13.8702831489 1.2114672596 23.3161075166 H -12.8841564282 0.1591094848 22.3691330308 H -13.6560858928 -0.4538160899 23.7613065750 23 # ORCA AIMD Position Step 1800, t=1800.00 fs, E_Pot=-756.30211099 Hartree Al 4.1945599122 0.8654807218 -3.5127263956 O 4.2747367570 2.7931768349 -3.0569815227 H 4.9639672281 3.4504568237 -2.8461785190 H 3.4516420911 3.0002072828 -2.5617135795 O 6.0699829856 0.9179769083 -4.0908874451 H 6.3729871669 1.1700587396 -4.9929815488 H 6.8548198734 0.6446360946 -3.5859149106 O 2.6786058257 0.6951525862 -2.7246152057 H 1.7174196500 0.6789778192 -2.8241530787 H -12.4225317387 0.7655201258 24.0059398399 O 4.1172382257 -1.0184895198 -4.1202760119 H 4.8260270408 -1.6866556337 -4.2872289489 H 3.3333522347 -1.4990209119 -3.7711407982 O 3.8021868303 1.4458913408 -5.4109325340 H 3.4640156042 0.8502068214 -6.1190597388 H 3.3851842608 2.3182452733 -5.5746352229 O 5.0290386434 0.2481045672 -1.7762904717 H 5.6700252952 0.6504919274 -1.1369591932 H 4.2267709085 0.0482827135 -1.2315766072 N -13.1850468779 0.4106715670 23.3576119891 H -13.8675680904 1.1860848241 23.3368571347 H -12.8621736530 0.1603032731 22.3978879132 H -13.6413175637 -0.4478287123 23.7839891160 23 # ORCA AIMD Position Step 1801, t=1801.00 fs, E_Pot=-756.30271416 Hartree Al 4.1982450866 0.8644796705 -3.5173243303 O 4.2778973746 2.7938214501 -3.0602979312 H 4.9781514271 3.4526063378 -2.8475040260 H 3.4573388552 3.0087737522 -2.5678265134 O 6.0751743895 0.9187415676 -4.0936036493 H 6.3729948844 1.1691114816 -4.9969208402 H 6.8579553191 0.6379971129 -3.5904640065 O 2.6833560944 0.6966052464 -2.7253640699 H 1.7185840607 0.6824095795 -2.8310628284 H -12.4127292547 0.7582747278 24.0299483660 O 4.1219049111 -1.0175701511 -4.1241282924 H 4.8321172167 -1.6840862302 -4.2987688202 H 3.3395592618 -1.5028505687 -3.7768392738 O 3.8096318488 1.4453505454 -5.4113724276 H 3.4699815928 0.8523173761 -6.1235919051 H 3.3894515248 2.3195509515 -5.5697379663 O 5.0355264821 0.2477791782 -1.7780545177 H 5.6769322809 0.6459310795 -1.1453582816 H 4.2379732276 0.0463605372 -1.2243259803 N -13.1719989654 0.4113818453 23.3772503572 H -13.8688473357 1.1612600130 23.3545843584 H -12.8383994416 0.1640728747 22.4285854699 H -13.6234879996 -0.4354597103 23.8046374400 23 # ORCA AIMD Position Step 1802, t=1802.00 fs, E_Pot=-756.30313159 Hartree Al 4.2019770195 0.8634238080 -3.5218853643 O 4.2811669247 2.7943471818 -3.0637204872 H 4.9911295515 3.4541412954 -2.8494392341 H 3.4618858072 3.0187133412 -2.5722242569 O 6.0801983449 0.9196347198 -4.0965859961 H 6.3725697524 1.1685239391 -5.0007651426 H 6.8645009313 0.6296137336 -3.5927070055 O 2.6879524673 0.6981241564 -2.7260596545 H 1.7210433676 0.6860390128 -2.8385062702 H -12.4047904151 0.7466232840 24.0475985388 O 4.1267729652 -1.0167831636 -4.1280878952 H 4.8361382687 -1.6792453696 -4.3100175851 H 3.3454067388 -1.5062068137 -3.7824437173 O 3.8170574001 1.4447424549 -5.4117631040 H 3.4766565762 0.8540419228 -6.1262649518 H 3.3941421181 2.3216089920 -5.5644510887 O 5.0419097172 0.2475479232 -1.7796414269 H 5.6840173088 0.6412950756 -1.1555904639 H 4.2489693278 0.0437590485 -1.2186356329 N -13.1587478052 0.4117969527 23.3977065775 H -13.8754632113 1.1406149019 23.3691052174 H -12.8124884000 0.1695694333 22.4585890482 H -13.6037177174 -0.4204901212 23.8241537998 23 # ORCA AIMD Position Step 1803, t=1803.00 fs, E_Pot=-756.30313301 Hartree Al 4.2057501585 0.8623177884 -3.5263825743 O 4.2846923929 2.7948991092 -3.0672028373 H 5.0005091479 3.4528878451 -2.8526885519 H 3.4655105608 3.0298096165 -2.5750156163 O 6.0851189103 0.9206092315 -4.0997265362 H 6.3721591364 1.1683797102 -5.0048756960 H 6.8729310713 0.6201440233 -3.5939451895 O 2.6923167648 0.6997023832 -2.7267209795 H 1.7261001154 0.6898544772 -2.8463153230 H -12.3972418539 0.7329317435 24.0609738103 O 4.1317895772 -1.0161111611 -4.1321425710 H 4.8386800390 -1.6727295535 -4.3210845516 H 3.3511261112 -1.5089066016 -3.7880220712 O 3.8244225208 1.4441307197 -5.4121340271 H 3.4840726434 0.8555488641 -6.1269493175 H 3.3997311054 2.3233819157 -5.5587109886 O 5.0480437291 0.2473308041 -1.7811564929 H 5.6932953840 0.6378217146 -1.1657766151 H 4.2600074828 0.0405918673 -1.2149211177 N -13.1453305206 0.4120831163 23.4188600238 H -13.8866488327 1.1255771036 23.3805191735 H -12.7843719797 0.1759008725 22.4857352997 H -13.5838588940 -0.4081297266 23.8441000123 23 # ORCA AIMD Position Step 1804, t=1804.00 fs, E_Pot=-756.30281190 Hartree Al 4.2095595427 0.8611669288 -3.5307896345 O 4.2884768385 2.7955536867 -3.0706934271 H 5.0054500544 3.4480652162 -2.8575413360 H 3.4692033554 3.0415433485 -2.5768301953 O 6.0900567651 0.9215970367 -4.1028879559 H 6.3721970543 1.1687254522 -5.0095182119 H 6.8808628611 0.6106151318 -3.5960568919 O 2.6964569888 0.7013343259 -2.7273624383 H 1.7337618993 0.6938181883 -2.8544392523 H -12.3875366294 0.7201819401 24.0733873676 O 4.1368580667 -1.0154902022 -4.1362681257 H 4.8410632069 -1.6658256892 -4.3322909985 H 3.3569251182 -1.5108110641 -3.7936376293 O 3.8317128759 1.4435841117 -5.4124762595 H 3.4920112344 0.8566689959 -6.1260209430 H 3.4065444667 2.3240796858 -5.5525607116 O 5.0538451867 0.2470752766 -1.7826999402 H 5.7061163213 0.6363529460 -1.1745185516 H 4.2710434217 0.0369300641 -1.2131868013 N -13.1319870986 0.4124943689 23.4403958375 H -13.8993191215 1.1152157124 23.3892626878 H -12.7545483750 0.1823913148 22.5092063483 H -13.5657017616 -0.4032837907 23.8659324243 23 # ORCA AIMD Position Step 1805, t=1805.00 fs, E_Pot=-756.30252394 Hartree Al 4.2134005511 0.8599761723 -3.5350801348 O 4.2923931800 2.7962975260 -3.0741588868 H 5.0069525773 3.4405012366 -2.8637954474 H 3.4741996491 3.0532243220 -2.5785134117 O 6.0951176212 0.9225417045 -4.1059692654 H 6.3729977110 1.1695263466 -5.0146689161 H 6.8862886426 0.6019538870 -3.6006424299 O 2.7004655947 0.7030155889 -2.7279925288 H 1.7427619902 0.6978748757 -2.8629696453 H -12.3731719597 0.7112553731 24.0882911439 O 4.1418813978 -1.0148387324 -4.1404407440 H 4.8447476714 -1.6599713508 -4.3440236722 H 3.3628822357 -1.5119073198 -3.7992982387 O 3.8389456011 1.4431488908 -5.4127492660 H 3.5000752731 0.8570006082 -6.1242145676 H 3.4146000352 2.3234984612 -5.5461880001 O 5.0593423599 0.2467858037 -1.7843235871 H 5.7223615534 0.6368694613 -1.1816106014 H 4.2817432722 0.0328004132 -1.2130056838 N -13.1190687088 0.4131813318 23.4619351321 H -13.9092048868 1.1073427854 23.3960998747 H -12.7241650684 0.1886908290 22.5297882754 H -13.5499325651 -0.4083904742 23.8900056966 23 # ORCA AIMD Position Step 1806, t=1806.00 fs, E_Pot=-756.30239279 Hartree Al 4.2172693081 0.8587494932 -3.5392272776 O 4.2962421677 2.7970347400 -3.0776011614 H 5.0075368581 3.4323170072 -2.8708494172 H 3.4813574511 3.0641984130 -2.5807404478 O 6.1003396168 0.9234223720 -4.1089465428 H 6.3747027800 1.1706625177 -5.0199645558 H 6.8884469141 0.5946112526 -3.6084125196 O 2.7044778540 0.7047416479 -2.7286148259 H 1.7511622216 0.7019672525 -2.8720946011 H -12.3533066429 0.7080658205 24.1077666354 O 4.1468098083 -1.0140971757 -4.1446509022 H 4.8505931763 -1.6560927290 -4.3565174473 H 3.3689101325 -1.5123447571 -3.8049364513 O 3.8461608928 1.4428296231 -5.4129005202 H 3.5078307357 0.8561426041 -6.1223219687 H 3.4235719432 2.3220962992 -5.5399168985 O 5.0646676540 0.2465226913 -1.7860222203 H 5.7403842532 0.6384813647 -1.1880396852 H 4.2916396114 0.0282189332 -1.2136604354 N -13.1068654283 0.4140755911 23.4832183580 H -13.9124585880 1.0998779172 23.4019989797 H -12.6947907007 0.1947063011 22.5493649195 H -13.5355867106 -0.4222407802 23.9150776293 23 # ORCA AIMD Position Step 1807, t=1807.00 fs, E_Pot=-756.30225672 Hartree Al 4.2211611381 0.8574900336 -3.5432045727 O 4.2998381905 2.7976289903 -3.0810576706 H 5.0102907390 3.4260724580 -2.8779715565 H 3.4907450258 3.0740355838 -2.5837369599 O 6.1056737951 0.9242621579 -4.1118765072 H 6.3772997408 1.1719768454 -5.0248512593 H 6.8881191512 0.5883815235 -3.6189772413 O 2.7086075419 0.7065066028 -2.7292330950 H 1.7573527692 0.7060500789 -2.8819864579 H -12.3297861440 0.7110501974 24.1315690478 O 4.1516681458 -1.0132575531 -4.1489118364 H 4.8583679364 -1.6541688281 -4.3696908375 H 3.3748137364 -1.5123991134 -3.8104330398 O 3.8534051590 1.4425862023 -5.4128902645 H 3.5149653346 0.8539583266 -6.1208565899 H 3.4328985139 2.3207743775 -5.5341486243 O 5.0699937526 0.2463695220 -1.7877618981 H 5.7577819259 0.6398918818 -1.1952863857 H 4.3003722345 0.0232433194 -1.2143936348 N -13.0954451779 0.4149355467 23.5042120746 H -13.9068136962 1.0916888387 23.4079376990 H -12.6679859371 0.2004499467 22.5700287019 H -13.5205522542 -0.4407950899 23.9388321696 23 # ORCA AIMD Position Step 1808, t=1808.00 fs, E_Pot=-756.30208479 Hartree Al 4.2250707466 0.8562000752 -3.5469859218 O 4.3031095328 2.7979784443 -3.0845830107 H 5.0173866036 3.4234880261 -2.8846990161 H 3.5015363339 3.0826304747 -2.5871727805 O 6.1109980763 0.9251192559 -4.1148691801 H 6.3806919423 1.1733456389 -5.0288350818 H 6.8873484325 0.5824704499 -3.6310360206 O 2.7128882086 0.7083030145 -2.7298600503 H 1.7609871232 0.7100930532 -2.8926528382 H -12.3065759346 0.7193676940 24.1575331803 O 4.1565439232 -1.0123640886 -4.1532577836 H 4.8668424225 -1.6533160474 -4.3831371747 H 3.3803997208 -1.5123827650 -3.8156649922 O 3.8607129946 1.4423508743 -5.4127092741 H 3.5213829212 0.8507242682 -6.1198626133 H 3.4419913047 2.3204560621 -5.5292832441 O 5.0754526803 0.2463913083 -1.7895175904 H 5.7724502529 0.6399988199 -1.2044600205 H 4.3079322304 0.0180353605 -1.2146864881 N -13.0846040669 0.4154642398 23.5250751070 H -13.8921340363 1.0829323245 23.4147253770 H -12.6448785890 0.2058952790 22.5932686582 H -13.5026792368 -0.4592170787 23.9589698674 23 # ORCA AIMD Position Step 1809, t=1809.00 fs, E_Pot=-756.30205163 Hartree Al 4.2289982250 0.8548842331 -3.5505514563 O 4.3061546352 2.7980779301 -3.0882207203 H 5.0288599915 3.4244425195 -2.8911397408 H 3.5123306152 3.0901800353 -2.5903129151 O 6.1161646568 0.9260629879 -4.1180377112 H 6.3847716941 1.1747395316 -5.0317161454 H 6.8886173901 0.5758072707 -3.6429330096 O 2.7172594976 0.7101211351 -2.7305143216 H 1.7630713382 0.7140752195 -2.9038968019 H -12.2880953969 0.7315407031 24.1828832821 O 4.1615413424 -1.0114877792 -4.1577281568 H 4.8743768096 -1.6522943851 -4.3962926022 H 3.3856111534 -1.5125358807 -3.8205757493 O 3.8680921090 1.4420599755 -5.4123813868 H 3.5272013959 0.8470955075 -6.1189382313 H 3.4504809280 2.3216028561 -5.5256299781 O 5.0810791880 0.2466058362 -1.7912989209 H 5.7833828126 0.6383270065 -1.2157392486 H 4.3147512264 0.0128698314 -1.2143907436 N -13.0739455448 0.4153956469 23.5460467745 H -13.8704030134 1.0749927135 23.4228796482 H -12.6258903009 0.2109026084 22.6195209697 H -13.4806249784 -0.4735779184 23.9740320593 23 # ORCA AIMD Position Step 1810, t=1810.00 fs, E_Pot=-756.30230403 Hartree Al 4.2329432062 0.8535483987 -3.5538827909 O 4.3092068407 2.7980254172 -3.0919869104 H 5.0426172495 3.4270572868 -2.8979129320 H 3.5216974640 3.0970155127 -2.5923253017 O 6.1210727479 0.9271376133 -4.1214395168 H 6.3894777613 1.1762525170 -5.0337064031 H 6.8936166406 0.5675869538 -3.6534681799 O 2.7216043544 0.7119506765 -2.7312228597 H 1.7655002316 0.7179756704 -2.9153588571 H -12.2775814016 0.7460871309 24.2055098030 O 4.1667293185 -1.0106916834 -4.1623500866 H 4.8796849782 -1.6501543461 -4.4086886761 H 3.3905849142 -1.5129464321 -3.8251974386 O 3.8755210797 1.4416857981 -5.4119513667 H 3.5326362662 0.8438623254 -6.1175033482 H 3.4583523870 2.3239582732 -5.5233598398 O 5.0867963241 0.2469756986 -1.7931608429 H 5.7910117006 0.6351863053 -1.2282185511 H 4.3215860278 0.0081036830 -1.2137067653 N -13.0630136161 0.4145507568 23.5673386269 H -13.8452644914 1.0701203193 23.4325745574 H -12.6106028132 0.2151982031 22.6479897330 H -13.4542598849 -0.4818846535 23.9838154816 23 # ORCA AIMD Position Step 1811, t=1811.00 fs, E_Pot=-756.30280635 Hartree Al 4.2369059733 0.8522012127 -3.5569634191 O 4.3125139259 2.7979681609 -3.0958654572 H 5.0556438633 3.4287958609 -2.9057771395 H 3.5288732513 3.1033218451 -2.5927302870 O 6.1257282625 0.9283317120 -4.1250423955 H 6.3948075971 1.1780795878 -5.0353826732 H 6.9022865162 0.5577765676 -3.6624819053 O 2.7258139930 0.7137809136 -2.7320125184 H 1.7699844257 0.7217653197 -2.9266497897 H -12.2762142153 0.7618856636 24.2246402817 O 4.1721085864 -1.0100034330 -4.1671259002 H 4.8823570619 -1.6466702356 -4.4201280798 H 3.3956384103 -1.5135343286 -3.8296536165 O 3.8829588859 1.4412487119 -5.4114638287 H 3.5378639158 0.8416578278 -6.1151223587 H 3.4659128672 2.3266401247 -5.5225042175 O 5.0924473734 0.2474216139 -1.7951994497 H 5.7969786806 0.6315355301 -1.2401628247 H 4.3292247562 0.0040923377 -1.2129823188 N -13.0514324129 0.4128983308 23.5890549860 H -13.8208148854 1.0705064703 23.4437454157 H -12.5978808672 0.2184454066 22.6768826689 H -13.4247091867 -0.4844353436 23.9894294437 23 # ORCA AIMD Position Step 1812, t=1812.00 fs, E_Pot=-756.30326154 Hartree Al 4.2408868132 0.8508522273 -3.5597779230 O 4.3162226892 2.7980367367 -3.0998153365 H 5.0654800950 3.4276952432 -2.9152582430 H 3.5341129016 3.1089715162 -2.5916507290 O 6.1302462346 0.9295802277 -4.1287416266 H 6.4007639345 1.1804434841 -5.0374146994 H 6.9128163418 0.5471591474 -3.6708520204 O 2.7298418928 0.7156020730 -2.7329005674 H 1.7772477883 0.7254139891 -2.9375411221 H -12.2829174271 0.7783641409 24.2410207858 O 4.1776116407 -1.0094045548 -4.1720313328 H 4.8829994367 -1.6424396971 -4.4307837464 H 3.4011316936 -1.5141291657 -3.8340967571 O 3.8903629924 1.4408056285 -5.4109474049 H 3.5429159570 0.8407308305 -6.1117284343 H 3.4736122410 2.3285588665 -5.5229888484 O 5.0978610308 0.2478559569 -1.7975266392 H 5.8034235586 0.6285638654 -1.2496498953 H 4.3381780267 0.0010757044 -1.2124660461 N -13.0390288878 0.4106165595 23.6111384921 H -13.8000382838 1.0770380538 23.4563017913 H -12.5861475292 0.2203888512 22.7039683685 H -13.3941258477 -0.4837632777 23.9931194887 23 # ORCA AIMD Position Step 1813, t=1813.00 fs, E_Pot=-756.30328904 Hartree Al 4.2448866313 0.8495119149 -3.5623123769 O 4.3203285004 2.7982976435 -3.1037862257 H 5.0711660616 3.4231194275 -2.9264476275 H 3.5385661858 3.1135123879 -2.5897852855 O 6.1347960205 0.9307951797 -4.1324199288 H 6.4072737321 1.1835041201 -5.0402473454 H 6.9226108277 0.5369406124 -3.6798759326 O 2.7337258848 0.7174055738 -2.7338909355 H 1.7866918150 0.7288950006 -2.9480463252 H -12.2945539787 0.7955842580 24.2568193957 O 4.1831299296 -1.0088372276 -4.1770256559 H 4.8829815197 -1.6386589997 -4.4411247577 H 3.4073104495 -1.5145759945 -3.8386402138 O 3.8977065123 1.4404226715 -5.4104076419 H 3.5476591448 0.8408834699 -6.1076739292 H 3.4818182089 2.3289123839 -5.5246872378 O 5.1029375580 0.2482241902 -1.8002282189 H 5.8118694306 0.6270960495 -1.2554221822 H 4.3484582348 -0.0008915995 -1.2121257329 N -13.0258924279 0.4080926352 23.6333387148 H -13.7837005450 1.0884001037 23.4703600648 H -12.5738558125 0.2210275179 22.7273961362 H -13.3652492820 -0.4839927352 23.9978294673 23 # ORCA AIMD Position Step 1814, t=1814.00 fs, E_Pot=-756.30290864 Hartree Al 4.2489074242 0.8481905601 -3.5645547051 O 4.3246928557 2.7987279230 -3.1077421079 H 5.0735565606 3.4159615981 -2.9389905405 H 3.5437060855 3.1163748334 -2.5880627177 O 6.1395293681 0.9319071676 -4.1360084806 H 6.4141234875 1.1873005637 -5.0438714988 H 6.9295102058 0.5281560291 -3.6905481432 O 2.7375719917 0.7191844455 -2.7349746223 H 1.7966684958 0.7321917276 -2.9584187735 H -12.3067501820 0.8141173087 24.2750715946 O 4.1885610116 -1.0082306296 -4.1820697107 H 4.8838333060 -1.6366053228 -4.4517169459 H 3.4141856832 -1.5148312185 -3.8432993182 O 3.9049870720 1.4401461967 -5.4098326059 H 3.5518526812 0.8415762162 -6.1035911029 H 3.4906521994 2.3275444017 -5.5274684341 O 5.1077072801 0.2485347098 -1.8033259961 H 5.8223378090 0.6271314835 -1.2575311038 H 4.3595691147 -0.0019520157 -1.2116191733 N -13.0123227115 0.4057844166 23.6552595847 H -13.7705448410 1.1013075670 23.4862536363 H -12.5599700290 0.2207437923 22.7465361822 H -13.3405749564 -0.4891547338 24.0063335076 23 # ORCA AIMD Position Step 1815, t=1815.00 fs, E_Pot=-756.30255426 Hartree Al 4.2529533054 0.8468976276 -3.5664955781 O 4.3291069175 2.7992172230 -3.1116812690 H 5.0750022731 3.4083430288 -2.9522055809 H 3.5506325372 3.1171534438 -2.5871963470 O 6.1445264183 0.9328932200 -4.1395169380 H 6.4209542277 1.1917471916 -5.0478284314 H 6.9326477165 0.5212311349 -3.7030747118 O 2.7415024964 0.7209331795 -2.7361378411 H 1.8052726364 0.7352944672 -2.9689980196 H -12.3153872101 0.8344837024 24.2985351325 O 4.1938566337 -1.0075388335 -4.1871454045 H 4.8865054874 -1.6370000767 -4.4629258207 H 3.4215071860 -1.5149989756 -3.8479774245 O 3.9122213307 1.4399821229 -5.4092084234 H 3.5552810253 0.8421763976 -6.1001136885 H 3.4999431873 2.3250280941 -5.5312239184 O 5.1123180726 0.2488531141 -1.8067710104 H 5.8333372206 0.6278670314 -1.2572934771 H 4.3707134121 -0.0023711385 -1.2104536749 N -12.9986817872 0.4040038351 23.6765062918 H -13.7585844737 1.1118077251 23.5043068102 H -12.5441927089 0.2202639317 22.7623045168 H -13.3214062242 -0.5008794913 24.0202292696 23 # ORCA AIMD Position Step 1816, t=1816.00 fs, E_Pot=-756.30242289 Hartree Al 4.2570300344 0.8456422263 -3.5681291266 O 4.3333783706 2.7996056268 -3.1156392995 H 5.0783907014 3.4028074588 -2.9653333704 H 3.5596315282 3.1158121988 -2.5873673352 O 6.1497729832 0.9337838235 -4.1430234045 H 6.4273375611 1.1966982043 -5.0514520448 H 6.9327116557 0.5158032274 -3.7167730073 O 2.7455921326 0.7226472008 -2.7373723345 H 1.8113013688 0.7381914111 -2.9799955240 H -12.3182931411 0.8562722392 24.3282619516 O 4.1990444152 -1.0067692033 -4.1922645767 H 4.8909025806 -1.6396064634 -4.4747112015 H 3.4288650163 -1.5152833817 -3.8525052896 O 3.9194290366 1.4398933908 -5.4085377150 H 3.5578868060 0.8422261132 -6.0975897171 H 3.5093190762 2.3224377285 -5.5358600485 O 5.1169563099 0.2492647502 -1.8104685516 H 5.8427469249 0.6281782704 -1.2566077048 H 4.3811329760 -0.0024213448 -1.2082636016 N -12.9852328559 0.4028050294 23.6968597645 H -13.7462821612 1.1165923059 23.5245902215 H -12.5268623571 0.2204723344 22.7768163802 H -13.3073909896 -0.5170858942 24.0394275432 23 # ORCA AIMD Position Step 1817, t=1817.00 fs, E_Pot=-756.30229298 Hartree Al 4.2611439756 0.8444331135 -3.5694527978 O 4.3374310013 2.7997556839 -3.1196761990 H 5.0856710911 3.4011278353 -2.9778510450 H 3.5700571560 3.1127494125 -2.5881030157 O 6.1551701965 0.9346505589 -4.1466384697 H 6.4328964924 1.2020378280 -5.0541984015 H 6.9316569754 0.5108218804 -3.7303032037 O 2.7498251063 0.7243227671 -2.7386858058 H 1.8149373283 0.7408604580 -2.9913143547 H -12.3159574051 0.8776225919 24.3628896105 O 4.2042099858 -1.0059837726 -4.1974627559 H 4.8959824947 -1.6433212764 -4.4866431535 H 3.4358640693 -1.5158817651 -3.8567131554 O 3.9266153697 1.4398176475 -5.4078520522 H 3.5598442002 0.8416150426 -6.0959171860 H 3.5184017255 2.3208952454 -5.5412678888 O 5.1217548686 0.2498309904 -1.8143129268 H 5.8489253829 0.6271995979 -1.2571199399 H 4.3904409458 -0.0022641207 -1.2050880422 N -12.9720384722 0.4020522014 23.7163675114 H -13.7332284006 1.1138529712 23.5467918980 H -12.5085920967 0.2221528836 22.7925127972 H -13.2969372082 -0.5330028617 24.0625486814 23 # ORCA AIMD Position Step 1818, t=1818.00 fs, E_Pot=-756.30204717 Hartree Al 4.2653015726 0.8432784980 -3.5704678234 O 4.3413629611 2.7996181199 -3.1238556420 H 5.0966630963 3.4033737872 -2.9896549804 H 3.5806070991 3.1086899680 -2.5884353804 O 6.1605803248 0.9355750067 -4.1504560019 H 6.4374236291 1.2077492033 -5.0559362641 H 6.9318860272 0.5049726509 -3.7421758945 O 2.7541047560 0.7259568541 -2.7401035176 H 1.8176218795 0.7432676460 -3.0025293695 H -12.3107089809 0.8956505936 24.3992831868 O 4.2094487702 -1.0052734831 -4.2027802892 H 4.9003500505 -1.6467002957 -4.4981199674 H 3.4423122818 -1.5168559859 -3.8605193820 O 3.9337602826 1.4396995664 -5.4072113215 H 3.5615340037 0.8405699135 -6.0946010765 H 3.5270226799 2.3210631921 -5.5472698954 O 5.1267389851 0.2505621491 -1.8182171337 H 5.8514627035 0.6247082864 -1.2596453611 H 4.3987357447 -0.0019018623 -1.2014818302 N -12.9589739337 0.4015538697 23.7352979439 H -13.7202480032 1.1035264146 23.5702475125 H -12.4899114596 0.2257891163 22.8113210371 H -13.2880685047 -0.5435063054 24.0877758281 23 # ORCA AIMD Position Step 1819, t=1819.00 fs, E_Pot=-756.30195157 Hartree Al 4.2695152571 0.8421881094 -3.5711817409 O 4.3454069982 2.7992452135 -3.1282240066 H 5.1090689952 3.4079380458 -3.0009979694 H 3.5899303841 3.1044276934 -2.5873031522 O 6.1658966336 0.9366069009 -4.1545068584 H 6.4409346305 1.2139277604 -5.0570005951 H 6.9350748951 0.4973198011 -3.7514325136 O 2.7583047956 0.7275460373 -2.7416529363 H 1.8211822445 0.7453796551 -3.0131012388 H -12.3052183656 0.9075362851 24.4339707621 O 4.2148172606 -1.0047223678 -4.2082414570 H 4.9029539478 -1.6485887165 -4.5086668202 H 3.4482895948 -1.5180834719 -3.8639667313 O 3.9408181142 1.4395202125 -5.4066902921 H 3.5634188349 0.8394853543 -6.0929809975 H 3.5353542855 2.3228390541 -5.5535885519 O 5.1318207145 0.2514148391 -1.8221334527 H 5.8513786199 0.6212151711 -1.2639827406 H 4.4064743331 -0.0012263955 -1.1983731368 N -12.9458173359 0.4011405319 23.7540222855 H -13.7092131070 1.0871492907 23.5940391738 H -12.4710127630 0.2314693671 22.8341015067 H -13.2790936389 -0.5450468984 24.1135434925 23 # ORCA AIMD Position Step 1820, t=1820.00 fs, E_Pot=-756.30234505 Hartree Al 4.2737958966 0.8411719087 -3.5716046590 O 4.3498038717 2.7987491299 -3.1327924135 H 5.1197583704 3.4125416826 -3.0122150433 H 3.5973527649 3.1004869822 -2.5841029473 O 6.1711019197 0.9377306139 -4.1587345081 H 6.4436595587 1.2207362845 -5.0580922817 H 6.9412558662 0.4878851676 -3.7581317257 O 2.7623323512 0.7290859496 -2.7433553613 H 1.8269421788 0.7471737662 -3.0225857268 H -12.3013479186 0.9114857379 24.4643704775 O 4.2203041507 -1.0043777380 -4.2138400875 H 4.9035706924 -1.6485670677 -4.5181487648 H 3.4541162181 -1.5192645046 -3.8672151859 O 3.9477297783 1.4393074319 -5.4063590795 H 3.5658850468 0.8386792758 -6.0905406773 H 3.5438502271 2.3254386881 -5.5598528037 O 5.1368399640 0.2523090782 -1.8260617102 H 5.8508126455 0.6178013496 -1.2690866664 H 4.4141224186 -0.0001293122 -1.1967394441 N -12.9323599541 0.4007102656 23.7728951267 H -13.7024294705 1.0672566701 23.6171639233 H -12.4516693517 0.2388873236 22.8604604620 H -13.2689607833 -0.5366434214 24.1389196222 23 # ORCA AIMD Position Step 1821, t=1821.00 fs, E_Pot=-756.30317735 Hartree Al 4.2781549727 0.8402405713 -3.5717501976 O 4.3546804466 2.7982431338 -3.1375267719 H 5.1262624619 3.4153700221 -3.0234998529 H 3.6032902268 3.0969182345 -2.5790520854 O 6.1762706930 0.9388683924 -4.1630178062 H 6.4459417816 1.2283018194 -5.0599348486 H 6.9488470123 0.4776953427 -3.7633075051 O 2.7661671202 0.7305704454 -2.7452120144 H 1.8350567394 0.7486470640 -3.0308419032 H -12.2996611697 0.9072417133 24.4894572349 O 4.2258330403 -1.0042348836 -4.2195384066 H 4.9029110588 -1.6470723415 -4.5268406978 H 3.4601702044 -1.5200509640 -3.8704653210 O 3.9544406524 1.4391212066 -5.4062643822 H 3.5691192530 0.8382153300 -6.0871208391 H 3.5530480152 2.3278064504 -5.5656683881 O 5.1416342012 0.2531623292 -1.8300339975 H 5.8521779160 0.6156838191 -1.2736420739 H 4.4218617813 0.0013914523 -1.1972606108 N -12.9185000176 0.4002707092 23.7921620522 H -13.7016908498 1.0464648097 23.6387436281 H -12.4313072991 0.2474152960 22.8889230432 H -13.2573708860 -0.5201314178 24.1637555677 23 # ORCA AIMD Position Step 1822, t=1822.00 fs, E_Pot=-756.30389405 Hartree Al 4.2826045981 0.8394049160 -3.5716353564 O 4.3600016912 2.7977939042 -3.1423574566 H 5.1277182703 3.4157861866 -3.0348247726 H 3.6090718586 3.0933387673 -2.5731218314 O 6.1815187009 0.9399197090 -4.1672283629 H 6.4481045745 1.2366168793 -5.0629026419 H 6.9555910900 0.4682594608 -3.7684383843 O 2.7698671748 0.7319923046 -2.7472007397 H 1.8444333745 0.7498165873 -3.0380977627 H -12.2993613535 0.8962076043 24.5099887360 O 4.2312924459 -1.0042405632 -4.2252795043 H 4.9023525084 -1.6451862182 -4.5353368754 H 3.4666870532 -1.5202004459 -3.8738626895 O 3.9609193833 1.4390252250 -5.4064187689 H 3.5730543725 0.8378415907 -6.0829846471 H 3.5633327632 2.3291327626 -5.5707226911 O 5.1461179375 0.2539272792 -1.8340811280 H 5.8570772576 0.6156642127 -1.2768325569 H 4.4294289903 0.0031805720 -1.2000772709 N -12.9043087827 0.3999700381 23.8118896330 H -13.7071833872 1.0264731648 23.6582486301 H -12.4092555210 0.2562492610 22.9174996378 H -13.2447471846 -0.4998651463 24.1886737065 23 # ORCA AIMD Position Step 1823, t=1823.00 fs, E_Pot=-756.30390766 Hartree Al 4.2871538055 0.8386717321 -3.5712763389 O 4.3655974475 2.7973926993 -3.1472095365 H 5.1251778138 3.4145741549 -3.0459560801 H 3.6162598620 3.0891864923 -2.5675759544 O 6.1869396577 0.9408101505 -4.1712868374 H 6.4503528366 1.2454873045 -5.0668318099 H 6.9597157714 0.4608651994 -3.7747880330 O 2.7735415045 0.7333453604 -2.7492890415 H 1.8532798209 0.7507076111 -3.0448090125 H -12.2984119965 0.8813276781 24.5284714849 O 4.2365823577 -1.0043177261 -4.2310102669 H 4.9033709064 -1.6441332539 -4.5443028414 H 3.4736391608 -1.5196795003 -3.8774357960 O 3.9671686232 1.4390586675 -5.4068025048 H 3.5774233762 0.8370842427 -6.0787088529 H 3.5747709323 2.3292186438 -5.5748697740 O 5.1503322008 0.2546170286 -1.8381986584 H 5.8654774922 0.6177142713 -1.2789306500 H 4.4361970637 0.0049631938 -1.2048004466 N -12.8900401191 0.4000552611 23.8319365130 H -13.7170070746 1.0076816118 23.6756060961 H -12.3850767218 0.2645678896 22.9444007505 H -13.2320354296 -0.4817970955 24.2148314500 23 # ORCA AIMD Position Step 1824, t=1824.00 fs, E_Pot=-756.30335753 Hartree Al 4.2918185103 0.8380465358 -3.5706952118 O 4.3712367612 2.7969530853 -3.1520320030 H 5.1211710041 3.4136227066 -3.0565486705 H 3.6259208312 3.0840374193 -2.5634333854 O 6.1925596309 0.9415233616 -4.1751918439 H 6.4527310562 1.2545284523 -5.0710176276 H 6.9607069350 0.4560729952 -3.7829563980 O 2.7772933890 0.7346243222 -2.7514417963 H 1.8598723705 0.7513447976 -3.0514414724 H -12.2941423582 0.8664452220 24.5484814830 O 4.2416603193 -1.0044042145 -4.2367042168 H 4.9068415586 -1.6446372974 -4.5541416632 H 3.4807226159 -1.5187019075 -3.8810949428 O 3.9732200638 1.4392159156 -5.4073772474 H 3.5819064977 0.8354784654 -6.0749262575 H 3.5870751045 2.3285640014 -5.5781563808 O 5.1544244822 0.2552956123 -1.8423430235 H 5.8758162599 0.6210382555 -1.2811928517 H 4.4414076993 0.0064273539 -1.2106811292 N -12.8760660746 0.4007271044 23.8520139414 H -13.7276721829 0.9895781607 23.6911479084 H -12.3589286957 0.2716838154 22.9687985000 H -13.2200576254 -0.4713607202 24.2431777150 23 # ORCA AIMD Position Step 1825, t=1825.00 fs, E_Pot=-756.30295999 Hartree Al 4.2966105133 0.8375320584 -3.5699135714 O 4.3767198264 2.7963476890 -3.1568150514 H 5.1187119211 3.4151898759 -3.0663017133 H 3.6381797806 3.0777746441 -2.5610425105 O 6.1983192288 0.9421075961 -4.1790075582 H 6.4551970734 1.2633094501 -5.0745731246 H 6.9595518477 0.4534758165 -3.7927291671 O 2.7811645276 0.7358259354 -2.7536458867 H 1.8635819010 0.7517348728 -3.0581518204 H -12.2843546858 0.8551903699 24.5733170789 O 4.2465611429 -1.0044825023 -4.2423725932 H 4.9126101215 -1.6465300728 -4.5647860978 H 3.4874842931 -1.5176502016 -3.8846704529 O 3.9791199690 1.4394456617 -5.4081044778 H 3.5862627929 0.8327939274 -6.0720702297 H 3.5997087933 2.3281609536 -5.5808039161 O 5.1585749026 0.2560435315 -1.8464516614 H 5.8858425266 0.6244992331 -1.2852075350 H 4.4445089440 0.0073543319 -1.2169570082 N -12.8627566666 0.4019946615 23.8718379981 H -13.7353491974 0.9715165694 23.7054093727 H -12.3316581712 0.2771410803 22.9910829624 H -13.2087579127 -0.4712128767 24.2735871240 23 # ORCA AIMD Position Step 1826, t=1826.00 fs, E_Pot=-756.30296191 Hartree Al 4.3015438995 0.8371284176 -3.5689578780 O 4.3819751712 2.7954784715 -3.1615870717 H 5.1198168889 3.4207122469 -3.0751017439 H 3.6520881241 3.0706781413 -2.5599294186 O 6.2040857868 0.9426556058 -4.1828261480 H 6.4577146191 1.2714744076 -5.0768154017 H 6.9583891095 0.4518859849 -3.8032429182 O 2.7851090976 0.7369476985 -2.7559091170 H 1.8651112881 0.7518698998 -3.0646898289 H -12.2687992143 0.8495532694 24.6040735220 O 4.2513737846 -1.0045840884 -4.2480527669 H 4.9195866671 -1.6488288433 -4.5757093093 H 3.4935420156 -1.5169254967 -3.8880249376 O 3.9849058165 1.4396695558 -5.4089618104 H 3.5904434184 0.8292069279 -6.0702019184 H 3.6120824663 2.3290242120 -5.5831104653 O 5.1629028359 0.2569164837 -1.8504712138 H 5.8937098153 0.6271643579 -1.2920848853 H 4.4454845612 0.0077261521 -1.2231874912 N -12.8503355474 0.4036462853 23.8913251381 H -13.7370863813 0.9533678071 23.7189144296 H -12.3046204128 0.2807226745 23.0125723654 H -13.1968024951 -0.4800586350 24.3043999288 23 # ORCA AIMD Position Step 1827, t=1827.00 fs, E_Pot=-756.30289936 Hartree Al 4.3066299241 0.8368343502 -3.5678575658 O 4.3871043495 2.7943398994 -3.1663966183 H 5.1244340157 3.4299072287 -3.0831001704 H 3.6659763124 3.0633068999 -2.5590010621 O 6.2097000046 0.9432649539 -4.1867193995 H 6.4603409880 1.2788697077 -5.0775989490 H 6.9596834080 0.4498334875 -3.8134131194 O 2.7890206356 0.7379866820 -2.7582556087 H 1.8661221218 0.7517386714 -3.0705003842 H -12.2497120894 0.8493359829 24.6388137647 O 4.2561929953 -1.0047667123 -4.2537848143 H 4.9263090780 -1.6502563349 -4.5861859911 H 3.4987809739 -1.5167893301 -3.8911456362 O 3.9905922547 1.4398157900 -5.4099483725 H 3.5945813767 0.8252755101 -6.0690409476 H 3.6237750884 2.3316772310 -5.5853374837 O 5.1674162457 0.2579207801 -1.8543788555 H 5.8986889723 0.6286615252 -1.3019676180 H 4.4449375731 0.0077527547 -1.2293888968 N -12.8387793758 0.4053565803 23.9106624559 H -13.7315616430 0.9357509243 23.7320125781 H -12.2792914338 0.2824243703 23.0348848477 H -13.1821154265 -0.4937935596 24.3330016215 23 # ORCA AIMD Position Step 1828, t=1828.00 fs, E_Pot=-756.30251462 Hartree Al 4.3118776912 0.8366477623 -3.5666449660 O 4.3923297191 2.7930281470 -3.1712854356 H 5.1306037029 3.4408565069 -3.0906447302 H 3.6781570190 3.0562493165 -2.5570720314 O 6.2150494023 0.9439874498 -4.1906960421 H 6.4632548465 1.2855922697 -5.0774146585 H 6.9650634384 0.4463250618 -3.8225345026 O 2.7927917128 0.7389389603 -2.7607089894 H 1.8683217464 0.7513415322 -3.0750156201 H -12.2308587910 0.8528532677 24.6735952636 O 4.2610725384 -1.0050812310 -4.2595885693 H 4.9316181963 -1.6498541768 -4.5956273326 H 3.5034493800 -1.5172691542 -3.8941971184 O 3.9961703718 1.4398512821 -5.4110783913 H 3.5988921974 0.8217472015 -6.0681547826 H 3.6346764815 2.3358295285 -5.5876222523 O 5.1720100692 0.2590103826 -1.8581985347 H 5.9014121307 0.6293012496 -1.3139200415 H 4.4438959192 0.0077958037 -1.2359014133 N -12.8278238627 0.4068016274 23.9302152941 H -13.7193466504 0.9199841061 23.7447962338 H -12.2568530723 0.2824042876 23.0593108953 H -13.1628330703 -0.5077081055 24.3569023775 23 # ORCA AIMD Position Step 1829, t=1829.00 fs, E_Pot=-756.30219738 Hartree Al 4.3172965642 0.8365660555 -3.5653514415 O 4.3978734961 2.7916974182 -3.1762605334 H 5.1356395474 3.4509800105 -3.0981244252 H 3.6876702424 3.0498369341 -2.5534789825 O 6.2201246436 0.9447959851 -4.1946891244 H 6.4667077877 1.2919322136 -5.0771698622 H 6.9744715891 0.4414258186 -3.8307102490 O 2.7963662076 0.7398005004 -2.7632787685 H 1.8726676614 0.7506933600 -3.0779246388 H -12.2159485652 0.8581171270 24.7043641004 O 4.2660029984 -1.0055435114 -4.2654535054 H 4.9351363377 -1.6474063898 -4.6038333107 H 3.5080379060 -1.5182099746 -3.8974609535 O 4.0016194266 1.4397928098 -5.4123665058 H 3.6035200232 0.8192705720 -6.0672247495 H 3.6449598488 2.3404957387 -5.5899755322 O 5.1765070898 0.2601047966 -1.8620008567 H 5.9035722916 0.6299259970 -1.3262297045 H 4.4434699048 0.0082426535 -1.2431173242 N -12.8170650709 0.4077183109 23.9503692028 H -13.7027020844 0.9078314973 23.7570944686 H -12.2378692211 0.2809255279 23.0863802694 H -13.1379710894 -0.5181870808 24.3745429751 23 # ORCA AIMD Position Step 1830, t=1830.00 fs, E_Pot=-756.30247401 Hartree Al 4.3228912066 0.8365864905 -3.5640093831 O 4.4038392801 2.7904951440 -3.1812712094 H 5.1375246931 3.4582216442 -3.1058203484 H 3.6947633944 3.0439686217 -2.5485788004 O 6.2250214731 0.9455948360 -4.1985831125 H 6.4709194488 1.2982169377 -5.0778103818 H 6.9862251970 0.4362552276 -3.8387795854 O 2.7997690805 0.7405670411 -2.7659512245 H 1.8789040884 0.7498229542 -3.0793185267 H -12.2074081858 0.8637290324 24.7284486977 O 4.2709146404 -1.0061209374 -4.2713366289 H 4.9373839787 -1.6435259675 -4.6110575018 H 3.5131019376 -1.5193749745 -3.9012597212 O 4.0069212308 1.4396939699 -5.4138127610 H 3.6084479057 0.8181975790 -6.0662161923 H 3.6549165771 2.3443978759 -5.5923286328 O 5.1807331839 0.2611213427 -1.8658843427 H 5.9071581541 0.6315289830 -1.3370072606 H 4.4444245429 0.0093526909 -1.2511252912 N -12.8060995697 0.4079411685 23.9713935510 H -13.6847528440 0.9010153721 23.7685894273 H -12.2221649497 0.2783217283 23.1156830001 H -13.1077103952 -0.5235899881 24.3856583752 23 # ORCA AIMD Position Step 1831, t=1831.00 fs, E_Pot=-756.30333971 Hartree Al 4.3286618750 0.8367064776 -3.5626525890 O 4.4101722982 2.7895095951 -3.1862179157 H 5.1357181043 3.4617952984 -3.1138405164 H 3.7006747109 3.0381954880 -2.5436436811 O 6.2298872308 0.9462707364 -4.2022744326 H 6.4759398873 1.3046170841 -5.0798386787 H 6.9979536500 0.4323665066 -3.8478069996 O 2.8030964348 0.7412347987 -2.7686891661 H 1.8856573101 0.7487643338 -3.0796668986 H -12.2058641704 0.8692416210 24.7452157213 O 4.2757062040 -1.0067373431 -4.2771755963 H 4.9395454730 -1.6394209802 -4.6178932399 H 3.5190011025 -1.5206128629 -3.9058288631 O 4.0120727676 1.4396155576 -5.4153938861 H 3.6134678550 0.8184927982 -6.0654278617 H 3.6647442363 2.3465342032 -5.5946233062 O 5.1845988050 0.2620146842 -1.8699337678 H 5.9133629461 0.6347016657 -1.3449967079 H 4.4469544874 0.0111725003 -1.2595342969 N -12.7946592159 0.4074460079 23.9933585296 H -13.6681957476 0.9005112857 23.7790527584 H -12.2088720900 0.2749936484 23.1459543793 H -13.0733726656 -0.5245082560 24.3913161609 23 # ORCA AIMD Position Step 1832, t=1832.00 fs, E_Pot=-756.30408622 Hartree Al 4.3345985765 0.8369211626 -3.5613115825 O 4.4166933128 2.7887403330 -3.1909906331 H 5.1313259953 3.4624419463 -3.1221356119 H 3.7069424134 3.0319567847 -2.5402437577 O 6.2348572239 0.9467460735 -4.2057218990 H 6.4815723535 1.3110636595 -5.0830572608 H 7.0076879090 0.4309948696 -3.8585561831 O 2.8064760130 0.7418029709 -2.7714518906 H 1.8911618337 0.7475398932 -3.0795690393 H -12.2100602616 0.8752571784 24.7562284930 O 4.2802883090 -1.0072973930 -4.2829122349 H 4.9429555985 -1.6364027211 -4.6250226737 H 3.5257467461 -1.5219650074 -3.9112203733 O 4.0170915603 1.4395962415 -5.4170663419 H 3.6182376296 0.8197969777 -6.0653864124 H 3.6744215376 2.3465905558 -5.5968859202 O 5.1881489775 0.2628001189 -1.8741834182 H 5.9218501446 0.6392572925 -1.3501184103 H 4.4506598344 0.0135447290 -1.2675243893 N -12.7827028377 0.4063808522 24.0160962487 H -13.6541534194 0.9059409343 23.7885901737 H -12.1965990236 0.2714329285 23.1753780893 H -13.0371917686 -0.5237107003 24.3937724029 23 # ORCA AIMD Position Step 1833, t=1833.00 fs, E_Pot=-756.30403277 Hartree Al 4.3406915470 0.8372242915 -3.5600183068 O 4.4231741570 2.7880959345 -3.1955112050 H 5.1267127147 3.4621324011 -3.1305425777 H 3.7146350237 3.0248932728 -2.5395655701 O 6.2400055724 0.9470127369 -4.2089663941 H 6.4873865821 1.3172572735 -5.0866583202 H 7.0146672912 0.4325172492 -3.8711116724 O 2.8100073827 0.7422734309 -2.7742059707 H 1.8940821979 0.7461607652 -3.0794991453 H -12.2171411457 0.8833023633 24.7649518363 O 4.2846303930 -1.0077266966 -4.2885184548 H 4.9484008689 -1.6352344975 -4.6328501200 H 3.5329901277 -1.5236867765 -3.9173039705 O 4.0220118652 1.4396317207 -5.4187804074 H 3.6224284159 0.8216384475 -6.0666109569 H 3.6836721012 2.3450630094 -5.5992426088 O 5.1915412463 0.2635459850 -1.8786110536 H 5.9308773137 0.6442830302 -1.3533731492 H 4.4548019643 0.0161865239 -1.2740837955 N -12.7704157209 0.4050204356 24.0392148448 H -13.6417898599 0.9154249259 23.7977804962 H -12.1838966574 0.2682769771 23.2022419855 H -13.0018376489 -0.5252967968 24.3959692169 23 # ORCA AIMD Position Step 1834, t=1834.00 fs, E_Pot=-756.30344186 Hartree Al 4.3469286411 0.8376073042 -3.5588022089 O 4.4294278213 2.7874353335 -3.1997595219 H 5.1245675939 3.4632650294 -3.1388787504 H 3.7239113244 3.0169994533 -2.5419400347 O 6.2453259658 0.9471306884 -4.2121086430 H 6.4928467354 1.3228505570 -5.0896608741 H 7.0195723202 0.4363016952 -3.8848350646 O 2.8137166023 0.7426506616 -2.7769452204 H 1.8943246905 0.7446283098 -3.0795380681 H -12.2234562402 0.8953593715 24.7758329289 O 4.2887794691 -1.0080010243 -4.2940088032 H 4.9557129496 -1.6357622265 -4.6412893341 H 3.5401780390 -1.5261533219 -3.9238328458 O 4.0268733626 1.4396739740 -5.4204984859 H 3.6258617921 0.8236568969 -6.0693841843 H 3.6920571024 2.3430478166 -5.6018833598 O 5.1949656604 0.2643363686 -1.8831560388 H 5.9382111329 0.6486019364 -1.3562130820 H 4.4586967641 0.0188351071 -1.2784005042 N -12.7581056771 0.4036373260 24.0622014639 H -13.6291066304 0.9261236169 23.8075071500 H -12.1697149512 0.2663275606 23.2255785922 H -12.9697130166 -0.5329989131 24.4007006937 23 # ORCA AIMD Position Step 1835, t=1835.00 fs, E_Pot=-756.30311864 Hartree Al 4.3532962654 0.8380611798 -3.5576916888 O 4.4353940665 2.7866421546 -3.2037750740 H 5.1266091972 3.4674429568 -3.1470351275 H 3.7339291309 3.0086636700 -2.5467068517 O 6.2507385891 0.9472016822 -4.2152659033 H 6.4974597048 1.3276346742 -5.0913772682 H 7.0242377414 0.4409256773 -3.8985633933 O 2.8175485137 0.7429399736 -2.7796898915 H 1.8931221930 0.7429460902 -3.0793583293 H -12.2259703468 0.9128074581 24.7925436056 O 4.2928385655 -1.0081512963 -4.2994294805 H 4.9638524858 -1.6370064098 -4.6497990197 H 3.5467899868 -1.5296983051 -3.9305612284 O 4.0317033916 1.4396511442 -5.4222098172 H 3.6285976953 0.8257622104 -6.0736052073 H 3.6991496354 2.3417605669 -5.6049727560 O 5.1985523644 0.2652281551 -1.8877423165 H 5.9421975346 0.6513205320 -1.3598129742 H 4.4620934163 0.0213761083 -1.2802085137 N -12.7460390500 0.4023588233 24.0846066659 H -13.6142074337 0.9351173120 23.8186159980 H -12.1537247384 0.2664854987 23.2455633837 H -12.9422785943 -0.5479490418 24.4096811138 23 # ORCA AIMD Position Step 1836, t=1836.00 fs, E_Pot=-756.30312305 Hartree Al 4.3597757675 0.8385744743 -3.5567142908 O 4.4411754541 2.7856915665 -3.2076372523 H 5.1326694812 3.4745301720 -3.1550032876 H 3.7431332044 3.0005813252 -2.5524548867 O 6.2561324673 0.9473230166 -4.2185203029 H 6.5009083235 1.3316775018 -5.0917832395 H 7.0307983704 0.4447690088 -3.9110299818 O 2.8214082636 0.7431467092 -2.7824705452 H 1.8923520760 0.7411322940 -3.0784579636 H -12.2236997361 0.9350810273 24.8160468122 O 4.2969128902 -1.0082432937 -4.3048282980 H 4.9714508203 -1.6376746725 -4.6576607817 H 3.5526135704 -1.5344055802 -3.9373814680 O 4.0365023301 1.4395058046 -5.4239355436 H 3.6309202610 0.8281276513 -6.0788088333 H 3.7047342685 2.3419335612 -5.6085357796 O 5.2023128836 0.2662246510 -1.8922985900 H 5.9424940271 0.6521996765 -1.3645717045 H 4.4653341229 0.0238895635 -1.2799391318 N -12.7342869081 0.4011403169 24.1062238674 H -13.5963140218 0.9402024771 23.8316040811 H -12.1363246093 0.2695838026 23.2634443752 H -12.9198493231 -0.5675928070 24.4231729535 23 # ORCA AIMD Position Step 1837, t=1837.00 fs, E_Pot=-756.30283231 Hartree Al 4.3663455467 0.8391364522 -3.5558968243 O 4.4469877935 2.7846590943 -3.2114301922 H 5.1408074177 3.4827179536 -3.1628379083 H 3.7499154312 2.9935186613 -2.5576245866 O 6.2614295032 0.9475394006 -4.2218852321 H 6.5031000692 1.3353304725 -5.0915272635 H 7.0406087411 0.4467575772 -3.9213758542 O 2.8252189234 0.7432758372 -2.7853104973 H 1.8936019555 0.7392160671 -3.0764488940 H -12.2179596249 0.9593355618 24.8442022531 O 4.3010626190 -1.0083453726 -4.3102299476 H 4.9774630214 -1.6367534852 -4.6643233804 H 3.5578221127 -1.5400447925 -3.9443668754 O 4.0412425967 1.4392251007 -5.4257202915 H 3.6332223246 0.8310382286 -6.0843515153 H 3.7089271156 2.3434812148 -5.6123994317 O 5.2061446782 0.2672746955 -1.8967738707 H 5.9401820248 0.6517315429 -1.3700262551 H 4.4691545612 0.0265781576 -1.2785442517 N -12.7226845946 0.3998601288 24.1271336863 H -13.5760692732 0.9402688627 23.8464816318 H -12.1183463051 0.2761930834 23.2810554980 H -12.9019125486 -0.5868555132 24.4403695163 23 # ORCA AIMD Position Step 1838, t=1838.00 fs, E_Pot=-756.30210944 Hartree Al 4.3729869367 0.8397372939 -3.5552657235 O 4.4530431274 2.7836722422 -3.2152012089 H 5.1484110660 3.4895440270 -3.1705641778 H 3.7534154076 2.9880433106 -2.5612949359 O 6.2666406473 0.9478161097 -4.2253008016 H 6.5041423336 1.3391068210 -5.0916886440 H 7.0534129986 0.4469173833 -3.9294929390 O 2.8289698752 0.7433327337 -2.7882109273 H 1.8973738502 0.7372280264 -3.0732945559 H -12.2112785051 0.9814621396 24.8731843708 O 4.3052805946 -1.0084998598 -4.3156247252 H 4.9816250468 -1.6339153760 -4.6696473232 H 3.5628988272 -1.5461141022 -3.9517407009 O 4.0458809595 1.4388507632 -5.4276165165 H 3.6358624633 0.8346811449 -6.0896512100 H 3.7121488905 2.3455481111 -5.6162080523 O 5.2098798183 0.2682941038 -1.9011484519 H 5.9373895577 0.6509496952 -1.3750838395 H 4.4742992608 0.0296277318 -1.2771278068 N -12.7109059175 0.3984186317 24.1476035721 H -13.5554116733 0.9353715177 23.8628036410 H -12.1006412237 0.2864772278 23.3001847358 H -12.8876289500 -0.6004642230 24.4601250817 23 # ORCA AIMD Position Step 1839, t=1839.00 fs, E_Pot=-756.30157612 Hartree Al 4.3796788786 0.8403679032 -3.5548427694 O 4.4594418264 2.7828461414 -3.2189333243 H 5.1534485301 3.4931112920 -3.1781268226 H 3.7540119363 2.9843249487 -2.5636898417 O 6.2718669777 0.9480570094 -4.2286679184 H 6.5042381227 1.3434630583 -5.0932961025 H 7.0674400284 0.4463092175 -3.9359732661 O 2.8327323534 0.7433247721 -2.7911560797 H 1.9029700745 0.7351848016 -3.0693115862 H -12.2059991000 0.9976867793 24.8994674345 O 4.3095013472 -1.0087054320 -4.3209735682 H 4.9845813265 -1.6296253134 -4.6739730645 H 3.5683782970 -1.5520210170 -3.9597464948 O 4.0503780345 1.4384607702 -5.4296661819 H 3.6390378299 0.8389748589 -6.0943965991 H 3.7149476527 2.3469783457 -5.6195299506 O 5.2133669731 0.2692012681 -1.9054246881 H 5.9364356863 0.6509918145 -1.3785744751 H 4.4810970153 0.0330769926 -1.2765352671 N -12.6986017976 0.3967824254 24.1679393309 H -13.5370800621 0.9264962631 23.8798133418 H -12.0836860095 0.3001401679 23.3219836154 H -12.8761724814 -0.6048738216 24.4815168835 23 # ORCA AIMD Position Step 1840, t=1840.00 fs, E_Pot=-756.30182672 Hartree Al 4.3863977336 0.8410203650 -3.5546477038 O 4.4661299022 2.7822331095 -3.2225501004 H 5.1552421621 3.4928592606 -3.1853884086 H 3.7531848021 2.9821606550 -2.5660746375 O 6.2772465414 0.9481586424 -4.2319036022 H 6.5035495093 1.3485577464 -5.0968120732 H 7.0803355144 0.4464091444 -3.9417133999 O 2.8366350215 0.7432613423 -2.7941163605 H 1.9087901501 0.7330824967 -3.0650675604 H -12.2034885989 1.0056401909 24.9210298354 O 4.3136321404 -1.0089177753 -4.3262222218 H 4.9876289797 -1.6249146486 -4.6779848218 H 3.5745694380 -1.5572951692 -3.9685122407 O 4.0547117411 1.4381362116 -5.4318870836 H 3.6427453157 0.8435288580 -6.0986053588 H 3.7177840341 2.3468822417 -5.6219853067 O 5.2165512740 0.2699560764 -1.9095966228 H 5.9387572257 0.6525422476 -1.3799648255 H 4.4892332107 0.0367441776 -1.2770777106 N -12.6855343234 0.3950099252 24.1883660238 H -13.5236555757 0.9149694672 23.8967410633 H -12.0674253484 0.3164652383 23.3466952022 H -12.8668733274 -0.5991387024 24.5041025821 23 # ORCA AIMD Position Step 1841, t=1841.00 fs, E_Pot=-756.30267828 Hartree Al 4.3931168359 0.8416870470 -3.5546993749 O 4.4729297700 2.7817985813 -3.2259542650 H 5.1546497031 3.4897609118 -3.1921578770 H 3.7527919333 2.9811786714 -2.5700792082 O 6.2828859009 0.9480636319 -4.2349837630 H 6.5021210659 1.3541275197 -5.1018679971 H 7.0902723870 0.4483835641 -3.9474687097 O 2.8408092867 0.7431534756 -2.7970598198 H 1.9131195267 0.7309019998 -3.0611505845 H -12.2038836079 1.0048485588 24.9378211421 O 4.3175973268 -1.0090702929 -4.3313233455 H 4.9921590339 -1.6208978483 -4.6824149220 H 3.5813730399 -1.5617480562 -3.9779567255 O 4.0588829737 1.4379296196 -5.4342696208 H 3.6468221960 0.8477292059 -6.1025483845 H 3.7208662889 2.3450587907 -5.6233524218 O 5.2195115317 0.2705804964 -1.9136229223 H 5.9442402191 0.6554763351 -1.3797975147 H 4.4977969574 0.0402535124 -1.2784977813 N -12.6716740113 0.3932727143 24.2089539789 H -13.5165044572 0.9018014475 23.9131416035 H -12.0512881296 0.3343986869 23.3736298827 H -12.8592630564 -0.5851243942 24.5280012250 23 # ORCA AIMD Position Step 1842, t=1842.00 fs, E_Pot=-756.30327777 Hartree Al 4.3998058312 0.8423583009 -3.5550127656 O 4.4796138367 2.7814277520 -3.2290731198 H 5.1537430057 3.4860264012 -3.1982471961 H 3.7542562511 2.9810547653 -2.5769386854 O 6.2888136902 0.9477840383 -4.2379504325 H 6.4999031666 1.3595916008 -5.1074522857 H 7.0966936181 0.4526261431 -3.9535788955 O 2.8453314132 0.7430130330 -2.7999713926 H 1.9150749908 0.7286196085 -3.0578808790 H -12.2061366535 0.9968772346 24.9518232435 O 4.3213787295 -1.0091060481 -4.3362586899 H 4.9990172772 -1.6182200014 -4.6877085195 H 3.5883051041 -1.5655131350 -3.9878046573 O 4.0629146756 1.4378456547 -5.4367853057 H 3.6510499385 0.8509347269 -6.1065796305 H 3.7240859993 2.3421106855 -5.6236150235 O 5.2224298200 0.2711461362 -1.9174274667 H 5.9513997319 0.6589560502 -1.3795182786 H 4.5055916722 0.0431572464 -1.2801773465 N -12.6572271989 0.3918383234 24.2295893069 H -13.5151358525 0.8873060031 23.9290966283 H -12.0343603180 0.3527008251 23.4014236346 H -12.8530731430 -0.5671838437 24.5538527732 23 # ORCA AIMD Position Step 1843, t=1843.00 fs, E_Pot=-756.30308935 Hartree Al 4.4064364505 0.8430240183 -3.5556001965 O 4.4859997107 2.7809717456 -3.2318894634 H 5.1549117249 3.4841861682 -3.2035211062 H 3.7580149060 2.9816862503 -2.5869915549 O 6.2949625249 0.9473965842 -4.2408902481 H 6.4968569168 1.3642803648 -5.1123917242 H 7.1005714462 0.4586059891 -3.9598647850 O 2.8501885167 0.7428499488 -2.8028601412 H 1.9151540578 0.7262280020 -3.0551909101 H -12.2082543435 0.9851220563 24.9667620764 O 4.3250357518 -1.0090070577 -4.3410516591 H 5.0080547450 -1.6166945964 -4.6937929557 H 3.5946713233 -1.5689511794 -3.9976785772 O 4.0668426624 1.4378411586 -5.4394036213 H 3.6552865955 0.8527014440 -6.1109172832 H 3.7270856872 2.3392120457 -5.6229322502 O 5.2255095321 0.2717367835 -1.9209213902 H 5.9582559814 0.6618914683 -1.3808097771 H 4.5115869238 0.0450881470 -1.2815132280 N -12.6425814218 0.3909836649 24.2499956749 H -13.5173066719 0.8711958992 23.9451848526 H -12.0157471449 0.3700975861 23.4285707968 H -12.8481438523 -0.5509968787 24.5825411735 23 # ORCA AIMD Position Step 1844, t=1844.00 fs, E_Pot=-756.30259644 Hartree Al 4.4129878079 0.8436726044 -3.5564729934 O 4.4920401451 2.7803246705 -3.2344500010 H 5.1596496699 3.4858196502 -3.2079306239 H 3.7633246006 2.9832685704 -2.5995161651 O 6.3011865603 0.9470111039 -4.2438934859 H 6.4930666549 1.3676939788 -5.1158834994 H 7.1040387011 0.4651092422 -3.9657595865 O 2.8552960492 0.7426711511 -2.8057516444 H 1.9149466854 0.7237455685 -3.0527349988 H -12.2079352990 0.9739232744 24.9870955737 O 4.3286819329 -1.0088011928 -4.3457561204 H 5.0182071285 -1.6154099303 -4.7001264296 H 3.5998798462 -1.5724309159 -4.0072516719 O 4.0707001517 1.4378486423 -5.4421079403 H 3.6595508254 0.8529352946 -6.1154977629 H 3.7294379714 2.3375793964 -5.6215459635 O 5.2288845145 0.2724067365 -1.9240281475 H 5.9633527615 0.6634747084 -1.3848371986 H 4.5153482001 0.0459015733 -1.2823073297 N -12.6281813088 0.3908550879 24.2698415801 H -13.5199700278 0.8531224076 23.9621698810 H -11.9949447080 0.3854089253 23.4540006539 H -12.8441183315 -0.5414094392 24.6145721941 23 # ORCA AIMD Position Step 1845, t=1845.00 fs, E_Pot=-756.30255463 Hartree Al 4.4194426891 0.8442914326 -3.5576400725 O 4.4978559293 2.7794828223 -3.2368464851 H 5.1677216965 3.4906716676 -3.2115173987 H 3.7685365924 2.9862363760 -2.6130070403 O 6.3073115018 0.9467245282 -4.2470108319 H 6.4887979073 1.3696866566 -5.1178608756 H 7.1095186607 0.4707802906 -3.9706129759 O 2.8605510229 0.7424806793 -2.8086740223 H 1.9162972779 0.7212083261 -3.0501159540 H -12.2036706821 0.9668746652 25.0160797066 O 4.3324313675 -1.0085449889 -4.3504277816 H 5.0280396945 -1.6132225774 -4.7059836241 H 3.6037188442 -1.5761057069 -4.0163798191 O 4.0745038814 1.4378121170 -5.4449008650 H 3.6640090465 0.8518985686 -6.1199876227 H 3.7308528900 2.3378893482 -5.6196689799 O 5.2325694520 0.2731575530 -1.9266997691 H 5.9663505756 0.6634964400 -1.3918145497 H 4.5171988083 0.0457266769 -1.2829316407 N -12.6143875480 0.3913888105 24.2889193304 H -13.5203625665 0.8331628825 23.9806340314 H -11.9720894653 0.3976558650 23.4774750459 H -12.8400434637 -0.5402295024 24.6493589279 23 # ORCA AIMD Position Step 1846, t=1846.00 fs, E_Pot=-756.30280491 Hartree Al 4.4257819924 0.8448677450 -3.5591062980 O 4.5036759005 2.7785447245 -3.2391772533 H 5.1773553737 3.4968336347 -3.2143796297 H 3.7718124053 2.9910620497 -2.6257987288 O 6.3132056881 0.9465756974 -4.2502229735 H 6.4845006550 1.3704952561 -5.1190469984 H 7.1185530344 0.4748076006 -3.9740914596 O 2.8658885421 0.7422807966 -2.8116432050 H 1.9204088471 0.7186550147 -3.0471200100 H -12.1957526822 0.9650915160 25.0536773272 O 4.3363483451 -1.0082960971 -4.3550970367 H 5.0363963078 -1.6093200041 -4.7107965691 H 3.6064693866 -1.5797885650 -4.0251392959 O 4.0782487159 1.4377181221 -5.4477973831 H 3.6688748122 0.8500741464 -6.1239332938 H 3.7313259583 2.3399162734 -5.6174219265 O 5.2364622533 0.2739375224 -1.9289304981 H 5.9681445187 0.6624101130 -1.4009258287 H 4.5180273261 0.0449008801 -1.2841636518 N -12.6013638851 0.3923695144 24.3073127352 H -13.5167951585 0.8120600444 24.0007234296 H -11.9479640760 0.4061268466 23.4996063884 H -12.8342507212 -0.5456117269 24.6849951639 23 # ORCA AIMD Position Step 1847, t=1847.00 fs, E_Pot=-756.30261652 Hartree Al 4.4319893129 0.8453903132 -3.5608740126 O 4.5097194201 2.7776604853 -3.2414998189 H 5.1862251976 3.5017769556 -3.2166324083 H 3.7720022417 2.9980011526 -2.6368645778 O 6.3188377335 0.9465237541 -4.2534418989 H 6.4807017546 1.3706067567 -5.1206573429 H 7.1310009555 0.4773920262 -3.9764513768 O 2.8713153414 0.7420742406 -2.8146563973 H 1.9272739890 0.7160960958 -3.0438201542 H -12.1862606031 0.9669604853 25.0962174977 O 4.3404254385 -1.0080863524 -4.3597579705 H 5.0428710080 -1.6035720617 -4.7143852821 H 3.6087760443 -1.5830350201 -4.0337783261 O 4.0819156161 1.4376021333 -5.4508113868 H 3.6742951649 0.8479701311 -6.1269713271 H 3.7311230508 2.3426228007 -5.6148365263 O 5.2403907198 0.2746613998 -1.9307627743 H 5.9705196171 0.6611486572 -1.4106097823 H 4.5188898606 0.0438355626 -1.2868009360 N -12.5890369961 0.3935529503 24.3254068976 H -13.5090051142 0.7911216613 24.0220599882 H -11.9237901572 0.4104472351 23.5216096263 H -12.8247557578 -0.5534809286 24.7188298967 23 # ORCA AIMD Position Step 1848, t=1848.00 fs, E_Pot=-756.30192674 Hartree Al 4.4380542256 0.8458505238 -3.5629428495 O 4.5160836286 2.7769690667 -3.2438003338 H 5.1926070389 3.5035681244 -3.2183821415 H 3.7693437171 3.0068491125 -2.6463618079 O 6.3242813379 0.9464714128 -4.2565504836 H 6.4778863163 1.3704949013 -5.1238520595 H 7.1451273727 0.4796443569 -3.9784870711 O 2.8769135763 0.7418652677 -2.8176947362 H 1.9356597965 0.7135003117 -3.0405614735 H -12.1779382261 0.9695512914 25.1382037177 O 4.3445944909 -1.0079035187 -4.3643753943 H 5.0479596842 -1.5966151682 -4.7170309336 H 3.6113589859 -1.5853497066 -4.0425789715 O 4.0854890337 1.4375305716 -5.4539418823 H 3.6802515314 0.8459283045 -6.1290044805 H 3.7306285408 2.3446379544 -5.6119323963 O 5.2441929602 0.2752470354 -1.9322752361 H 5.9753370287 0.6606906774 -1.4191733205 H 4.5205792074 0.0428676088 -1.2912607834 N -12.5771544933 0.3947358172 24.3437386053 H -13.4981173712 0.7720051887 24.0438083482 H -11.9008475622 0.4105887020 23.5448033167 H -12.8098815866 -0.5597119582 24.7483914635 23 # ORCA AIMD Position Step 1849, t=1849.00 fs, E_Pot=-756.30146941 Hartree Al 4.4439745355 0.8462418486 -3.5653114912 O 4.5227047420 2.7765523581 -3.2460018759 H 5.1960709045 3.5016131461 -3.2197156701 H 3.7653884104 3.0169261265 -2.6555083487 O 6.3296627533 0.9463205903 -4.2594619819 H 6.4763728662 1.3703466064 -5.1291591501 H 7.1585674871 0.4829794781 -3.9811650272 O 2.8828040696 0.7416596940 -2.8207307868 H 1.9436425266 0.7107980718 -3.0378191657 H -12.1729934174 0.9702915551 25.1746081407 O 4.3487606289 -1.0076902812 -4.3689013956 H 5.0528275192 -1.5896223620 -4.7193491647 H 3.6147094521 -1.5864236198 -4.0517219364 O 4.0889712944 1.4375686533 -5.4571646148 H 3.6865388533 0.8440375548 -6.1302509332 H 3.7301363573 2.3448580490 -5.6088017543 O 5.2477987499 0.2756548004 -1.9335513112 H 5.9835233608 0.6615275219 -1.4255243170 H 4.5233507558 0.0421610434 -1.2973380429 N -12.5654001683 0.3957702659 24.3628015908 H -13.4861307452 0.7563585807 24.0648854141 H -11.8801284871 0.4068521122 23.5701599059 H -12.7887073703 -0.5616300502 24.7720672651 23 # ORCA AIMD Position Step 1850, t=1850.00 fs, E_Pot=-756.30182600 Hartree Al 4.4497457775 0.8465587480 -3.5679737521 O 4.5293949229 2.7764100258 -3.2480062135 H 5.1976436454 3.4968530480 -3.2206915731 H 3.7622116386 3.0272974448 -2.6659027078 O 6.3350895428 0.9460236459 -4.2621640520 H 6.4762458627 1.3699262174 -5.1361768117 H 7.1694744651 0.4884414201 -3.9851935255 O 2.8890817335 0.7414638792 -2.8237469416 H 1.9497013975 0.7079104925 -3.0359379401 H -12.1724409197 0.9679554384 25.2023885982 O 4.3528484921 -1.0073637620 -4.3732971126 H 5.0587668265 -1.5838389230 -4.7220060486 H 3.6188704514 -1.5863005635 -4.0611908944 O 4.0923889367 1.4377502181 -5.4604335850 H 3.6928153497 0.8421604650 -6.1311707885 H 3.7296738585 2.3429089174 -5.6056555896 O 5.2512740140 0.2759086615 -1.9346505657 H 5.9944495408 0.6633407784 -1.4296034596 H 4.5268344867 0.0416824268 -1.3041910222 N -12.5535191511 0.3965764031 24.3829034399 H -13.4750569611 0.7453969913 24.0842585646 H -11.8620388119 0.3998434994 23.5979465387 H -12.7612669425 -0.5587225333 24.7894440655 23 # ORCA AIMD Position Step 1851, t=1851.00 fs, E_Pot=-756.30273235 Hartree Al 4.4553642320 0.8467965904 -3.5709207225 O 4.5359214380 2.7764639127 -3.2497417953 H 5.1994260701 3.4913778720 -3.2213434246 H 3.7614709826 3.0370962971 -2.6787244021 O 6.3405987513 0.9456037267 -4.2647238282 H 6.4773875991 1.3686767168 -5.1437360096 H 7.1772564966 0.4962773701 -3.9907448230 O 2.8957567605 0.7412817028 -2.8267389373 H 1.9534948992 0.7047940048 -3.0349922156 H -12.1759517262 0.9629394303 25.2210375393 O 4.3568436397 -1.0068486152 -4.3775521746 H 5.0665111191 -1.5800451174 -4.7253820894 H 3.6234241820 -1.5853969024 -4.0707599421 O 4.0957862576 1.4380606723 -5.4636911155 H 3.6987134830 0.8400781440 -6.1322725244 H 3.7289653604 2.3392713035 -5.6028260259 O 5.2547902158 0.2760835688 -1.9356036884 H 6.0061580271 0.6651353978 -1.4322133744 H 4.5302577579 0.0412669714 -1.3105889121 N -12.5414167805 0.3971559134 24.4040938302 H -13.4658670601 0.7395081109 24.1012966399 H -11.8463350539 0.3904421934 23.6276433903 H -12.7285431845 -0.5526745411 24.8013239557 23 # ORCA AIMD Position Step 1852, t=1852.00 fs, E_Pot=-756.30335793 Hartree Al 4.4608275700 0.8469509759 -3.5741409031 O 4.5421048630 2.7765972500 -3.2511932263 H 5.2037324038 3.4875199754 -3.2216915870 H 3.7637292544 3.0458164771 -2.6942613499 O 6.3461405727 0.9451408574 -4.2672562197 H 6.4795588885 1.3660149047 -5.1504928202 H 7.1827937469 0.5058665478 -3.9973860595 O 2.9027434163 0.7411130247 -2.8297180276 H 1.9560619745 0.7014609244 -3.0347547226 H -12.1819428928 0.9572490517 25.2327222449 O 4.3608084149 -1.0061078257 -4.3816929994 H 5.0757987773 -1.5782162135 -4.7293607168 H 3.6276990878 -1.5843433685 -4.0800956602 O 4.0992136508 1.4384403722 -5.4668862345 H 3.7039710977 0.8376603860 -6.1339031976 H 3.7275101052 2.3350546142 -5.6006969176 O 5.2585392635 0.2762662710 -1.9364234652 H 6.0163146986 0.6657350936 -1.4344130387 H 4.5328648413 0.0407540088 -1.3153683895 N -12.5291932682 0.3975828824 24.4261495804 H -13.4580022732 0.7380874167 24.1159588632 H -11.8321668208 0.3797643581 23.6580679689 H -12.6922870864 -0.5470285320 24.8095734676 23 # ORCA AIMD Position Step 1853, t=1853.00 fs, E_Pot=-756.30327615 Hartree Al 4.4661381825 0.8470174028 -3.5776214152 O 4.5479088314 2.7767213858 -3.2524085591 H 5.2119626518 3.4866591776 -3.2217694012 H 3.7682132518 3.0534675087 -2.7117862810 O 6.3515989593 0.9447370059 -4.2698769761 H 6.4825008708 1.3616293715 -5.1555574475 H 7.1880686266 0.5159744305 -4.0042284865 O 2.9099028363 0.7409538501 -2.8327041516 H 1.9592309478 0.6979729062 -3.0348409701 H -12.1879015703 0.9541648336 25.2418934167 O 4.3648571943 -1.0051534156 -4.3857729546 H 5.0854781184 -1.5776166814 -4.7333909808 H 3.6311035356 -1.5837158101 -4.0889012629 O 4.1027120241 1.4388095864 -5.4699909530 H 3.7085136319 0.8349829937 -6.1361161697 H 3.7247867534 2.3314787837 -5.5996106671 O 5.2626415371 0.2765130134 -1.9371162753 H 6.0232449093 0.6643116178 -1.4368909504 H 4.5343832771 0.0401380141 -1.3179103529 N -12.5170951527 0.3979391866 24.4486336504 H -13.4497069809 0.7397242602 24.1287293769 H -11.8183419180 0.3691032041 23.6877353660 H -12.6546301839 -0.5460826688 24.8166302714 23 # ORCA AIMD Position Step 1854, t=1854.00 fs, E_Pot=-756.30300587 Hartree Al 4.4713035946 0.8469924340 -3.5813492831 O 4.5534734202 2.7768268689 -3.2534810987 H 5.2238290075 3.4884264889 -3.2216414341 H 3.7730799501 3.0605499495 -2.7298344908 O 6.3568454871 0.9444717432 -4.2726568928 H 6.4860059428 1.3556491738 -5.1589030208 H 7.1952684066 0.5252812732 -4.0102580637 O 2.9171088760 0.7407985361 -2.8357144963 H 1.9646316578 0.6944020030 -3.0349145431 H -12.1911128609 0.9572695067 25.2538977680 O 4.3691010632 -1.0040354948 -4.3898465913 H 5.0940797923 -1.5772410891 -4.7367709786 H 3.6334487698 -1.5837605571 -4.0970547216 O 4.1062979018 1.4391067416 -5.4730069246 H 3.7124562210 0.8323270755 -6.1386743823 H 3.7205017033 2.3292607334 -5.5997697880 O 5.2670921610 0.2768246652 -1.9376900208 H 6.0265866337 0.6607053464 -1.4396029524 H 4.5352429136 0.0396374147 -1.3183710359 N -12.5053982535 0.3982198185 24.4710458925 H -13.4389718560 0.7426411446 24.1403247721 H -11.8037448097 0.3598429418 23.7153501352 H -12.6175650992 -0.5529572327 24.8246819145 23 # ORCA AIMD Position Step 1855, t=1855.00 fs, E_Pot=-756.30320367 Hartree Al 4.4763339043 0.8468744085 -3.5853102440 O 4.5590533687 2.7769825569 -3.2545143776 H 5.2375400548 3.4909545202 -3.2213932330 H 3.7761752442 3.0678031745 -2.7467587683 O 6.3618075053 0.9443654028 -4.2755933585 H 6.4899522569 1.3486346779 -5.1613989763 H 7.2056381543 0.5329727834 -4.0147346547 O 2.9242972997 0.7406426357 -2.8387532775 H 1.9728902379 0.6907918941 -3.0348464091 H -12.1897313738 0.9687125659 25.2724816589 O 4.3735953970 -1.0028186248 -4.3939443227 H 5.1004872561 -1.5763207650 -4.7389756477 H 3.6350799083 -1.5842667776 -4.1046481675 O 4.1099553094 1.4393186743 -5.4759586127 H 3.7160255818 0.8300650854 -6.1411833887 H 3.7147723601 2.3282446441 -5.6011911768 O 5.2717632564 0.2771475563 -1.9381635023 H 6.0273848213 0.6554637869 -1.4417428615 H 4.5364178022 0.0396360604 -1.3175464539 N -12.4942626394 0.3982936809 24.4930370760 H -13.4244757680 0.7451711578 24.1513665472 H -11.7877733398 0.3533460674 23.7402567380 H -12.5825919614 -0.5676768526 24.8349186625 23 # ORCA AIMD Position Step 1856, t=1856.00 fs, E_Pot=-756.30357673 Hartree Al 4.4812401701 0.8466651929 -3.5894873518 O 4.5648875645 2.7772933823 -3.2555777333 H 5.2507609528 3.4919268629 -3.2210948553 H 3.7761011711 3.0757964776 -2.7614622361 O 6.3665144939 0.9443684152 -4.2786147035 H 6.4942864522 1.3413704156 -5.1644373679 H 7.2187072418 0.5391102445 -4.0174663650 O 2.9314822923 0.7404854374 -2.8418083912 H 1.9833257873 0.6871246210 -3.0347595437 H -12.1836251770 0.9876345408 25.2975766772 O 4.3783173475 -1.0015549268 -4.3980609543 H 5.1044111967 -1.5746639317 -4.7398749627 H 3.6367194037 -1.5846684450 -4.1119188938 O 4.1136413470 1.4394860561 -5.4788796309 H 3.7194511191 0.8284839895 -6.1432824801 H 3.7081147729 2.3274933548 -5.6037173491 O 5.2764582251 0.2773971975 -1.9385725293 H 6.0276618649 0.6496122312 -1.4420285876 H 4.5389623193 0.0405235412 -1.3164597434 N -12.4836231668 0.3979782514 24.5145666588 H -13.4061387222 0.7461040807 24.1621543905 H -11.7705741700 0.3508045415 23.7626597250 H -12.5507026827 -0.5868269012 24.8473949022 23 # ORCA AIMD Position Step 1857, t=1857.00 fs, E_Pot=-756.30343926 Hartree Al 4.4860344494 0.8463702759 -3.5938617684 O 4.5710797238 2.7778524866 -3.2566781252 H 5.2617008897 3.4897064729 -3.2207690148 H 3.7730530416 3.0845559336 -2.7738915780 O 6.3710897362 0.9443898745 -4.2816235405 H 6.4989706016 1.3345527472 -5.1692928867 H 7.2324968937 0.5444896548 -4.0187729884 O 2.9387395798 0.7403305695 -2.8448569961 H 1.9942540844 0.6833169500 -3.0349599013 H -12.1742271990 1.0102778585 25.3254832324 O 4.3831812871 -1.0002629347 -4.4021625725 H 5.1065000636 -1.5727270312 -4.7397777451 H 3.6391281058 -1.5843042386 -4.1191127578 O 4.1173040579 1.4396817164 -5.4817995883 H 3.7228821861 0.8276449167 -6.1447939889 H 3.7012538224 2.3257764490 -5.6070862068 O 5.2810027518 0.2774979614 -1.9389609394 H 6.0294913406 0.6441851259 -1.4392848210 H 4.5435137266 0.0425262008 -1.3159057822 N -12.4731848939 0.3971475324 24.5358702979 H -13.3851836060 0.7448448833 24.1726131922 H -11.7529575594 0.3530856836 23.7835212802 H -12.5225707060 -0.6051700881 24.8615296484 23 # ORCA AIMD Position Step 1858, t=1858.00 fs, E_Pot=-756.30289067 Hartree Al 4.4907330265 0.8459986930 -3.5984156071 O 4.5775592690 2.7787038913 -3.2577675111 H 5.2697991335 3.4839908286 -3.2203746117 H 3.7688032366 3.0935093491 -2.7849525264 O 6.3756931872 0.9443480194 -4.2845583163 H 6.5039127539 1.3284886537 -5.1764545533 H 7.2445236170 0.5501411268 -4.0191976542 O 2.9461583687 0.7401840000 -2.8478760527 H 2.0037884610 0.6792510411 -3.0357795608 H -12.1635948119 1.0317759152 25.3512555449 O 4.3880804657 -0.9989210026 -4.4062058024 H 5.1080788592 -1.5714167231 -4.7392977675 H 3.6427406040 -1.5827125077 -4.1263474387 O 4.1209033076 1.4399760217 -5.4847364397 H 3.7263564502 0.8273275187 -6.1457819281 H 3.6948449280 2.3221814575 -5.6110194346 O 5.2853337432 0.2774216420 -1.9393568419 H 6.0339403419 0.6397071234 -1.4331089231 H 4.5499778565 0.0456060173 -1.3161460508 N -12.4625304772 0.3957756913 24.5572754079 H -13.3637352216 0.7413572880 24.1824048005 H -11.7360282035 0.3606166877 23.8041745708 H -12.4986706621 -0.6178727996 24.8767313474 23 # ORCA AIMD Position Step 1859, t=1859.00 fs, E_Pot=-756.30264780 Hartree Al 4.4953560695 0.8455617951 -3.6031323651 O 4.5841255347 2.7798178557 -3.2587800803 H 5.2758931484 3.4759181558 -3.2198040457 H 3.7658236149 3.1017883023 -2.7959151916 O 6.3804519099 0.9442099775 -4.2874325896 H 6.5089301008 1.3229925829 -5.1853400002 H 7.2529275303 0.5568045874 -4.0191653453 O 2.9537780534 0.7400502355 -2.8508529072 H 2.0108282697 0.6748356141 -3.0373910725 H -12.1535348980 1.0480171763 25.3710395031 O 4.3929365833 -0.9974820444 -4.4101597914 H 5.1105735071 -1.5716673213 -4.7390788902 H 3.6474507876 -1.5798182096 -4.1335357415 O 4.1244231827 1.4404065970 -5.4876951138 H 3.7298280312 0.8270850859 -6.1464978871 H 3.6892464814 2.3165449562 -5.6152938460 O 5.2895352301 0.2772030619 -1.9397535099 H 6.0405194717 0.6359430678 -1.4242189517 H 4.5575082934 0.0494654982 -1.3168578059 N -12.4512716781 0.3939342993 24.5790210013 H -13.3440700387 0.7359180772 24.1911769125 H -11.7207289483 0.3733308460 23.8258362786 H -12.4792721850 -0.6220308572 24.8927822298 23 # ORCA AIMD Position Step 1860, t=1860.00 fs, E_Pot=-756.30310749 Hartree Al 4.4999253476 0.8450720861 -3.6079949363 O 4.5905371384 2.7810902470 -3.2596727822 H 5.2818634889 3.4676550587 -3.2189001119 H 3.7661605403 3.1086636290 -2.8077331413 O 6.3854096006 0.9440018115 -4.2903306552 H 6.5137811930 1.3175407856 -5.1945662380 H 7.2571930829 0.5646192646 -4.0187544781 O 2.9615458903 0.7399285095 -2.8537895951 H 2.0156641927 0.6700667316 -3.0397000278 H -12.1451749418 1.0566733247 25.3832307023 O 4.3977383406 -0.9959040284 -4.4140227914 H 5.1148439632 -1.5739499940 -4.7394906719 H 3.6526246829 -1.5759502973 -4.1403928738 O 4.1278715962 1.4409626169 -5.4906719689 H 3.7332390006 0.8263882319 -6.1472445783 H 3.6844308157 2.3095602282 -5.6197754581 O 5.2937951163 0.2769214341 -1.9401113861 H 6.0475449005 0.6321011014 -1.4142138183 H 4.5647879493 0.0536521400 -1.3173527548 N -12.4391806384 0.3917901244 24.6011552580 H -13.3277374956 0.7287831771 24.1988942880 H -11.7074934781 0.3906649031 23.8492148728 H -12.4643854259 -0.6173272118 24.9099801243 23 # ORCA AIMD Position Step 1861, t=1861.00 fs, E_Pot=-756.30389603 Hartree Al 4.5044610112 0.8445420165 -3.6129839245 O 4.5966155232 2.7823781595 -3.2604486167 H 5.2897798355 3.4615009229 -3.2174961816 H 3.7706100505 3.1138908227 -2.8206207499 O 6.3905088105 0.9437923065 -4.2933688125 H 6.5182560522 1.3115711359 -5.2026203942 H 7.2583255599 0.5730839259 -4.0176286127 O 2.9693279270 0.7398118092 -2.8566997856 H 2.0198045192 0.6650408697 -3.0423831290 H -12.1388455380 1.0575922117 25.3887775255 O 4.4025500177 -0.9941796618 -4.4178257788 H 5.1207719976 -1.5779733589 -4.7404500983 H 3.6573537977 -1.5716713137 -4.1465369841 O 4.1312702047 1.4415892516 -5.4936637885 H 3.7366016757 0.8248024910 -6.1482172802 H 3.6800538311 2.3025271713 -5.6244112533 O 5.2983100255 0.2766599350 -1.9403751179 H 6.0531214277 0.6273146927 -1.4048994337 H 4.5705295327 0.0577318083 -1.3169954501 N -12.4262605306 0.3895953844 24.6235023101 H -13.3149630011 0.7199535991 24.2060889761 H -11.6960915001 0.4116067224 23.8743218816 H -12.4537130031 -0.6061012331 24.9291315631 23 # ORCA AIMD Position Step 1862, t=1862.00 fs, E_Pot=-756.30423108 Hartree Al 4.5089837400 0.8439837362 -3.6180797839 O 4.6023368933 2.7835620275 -3.2611590612 H 5.3007717130 3.4587632843 -3.2154801017 H 3.7784114583 3.1178614939 -2.8339546933 O 6.3956121344 0.9436620767 -4.2966465373 H 6.5222748124 1.3047599607 -5.2085438126 H 7.2584513830 0.5812681763 -4.0151459828 O 2.9769673562 0.7396891579 -2.8595985849 H 2.0250902668 0.6599082678 -3.0450583840 H -12.1340987920 1.0528888418 25.3910895403 O 4.4074802681 -0.9923477289 -4.4216196442 H 5.1273733678 -1.5827828583 -4.7414875639 H 3.6608605448 -1.5674858924 -4.1516444640 O 4.1346381685 1.4422119601 -5.4966774180 H 3.7400499391 0.8221298793 -6.1493977086 H 3.6756809823 2.2968184668 -5.6291841690 O 5.3031921111 0.2764675548 -1.9404897560 H 6.0560973863 0.6210859144 -1.3975983189 H 4.5740126942 0.0614589372 -1.3156482251 N -12.4127315486 0.3876360510 24.6456862737 H -13.3047021758 0.7092005552 24.2138448237 H -11.6856796949 0.4347905086 23.9005051754 H -12.4466505785 -0.5928436653 24.9514076109 23 # ORCA AIMD Position Step 1863, t=1863.00 fs, E_Pot=-756.30382044 Hartree Al 4.5135153775 0.8434085475 -3.6232640252 O 4.6078647736 2.7845940827 -3.2618889069 H 5.3143127044 3.4590932361 -3.2128458406 H 3.7875066142 3.1215159826 -2.8464763758 O 6.4005604354 0.9436679963 -4.3002043232 H 6.5259533295 1.2971677126 -5.2123513193 H 7.2598886156 0.5882298461 -4.0106456116 O 2.9843521001 0.7395499169 -2.8624948605 H 2.0327418816 0.6547989475 -3.0474612371 H -12.1299022828 1.0465838154 25.3954294219 O 4.4126264231 -0.9904819214 -4.4254523147 H 5.1333549556 -1.5872039225 -4.7420086420 H 3.6628732047 -1.5635592311 -4.1555876137 O 4.1379768327 1.4427718742 -5.4997347685 H 3.7438225419 0.8184449833 -6.1505627416 H 3.6710768656 2.2932784046 -5.6340523323 O 5.3084214566 0.2763408234 -1.9404138868 H 6.0565758021 0.6135006695 -1.3927316864 H 4.5753652694 0.0648560191 -1.3138903771 N -12.3989407175 0.3861275955 24.6672204246 H -13.2952830747 0.6963075870 24.2234927497 H -11.6750509967 0.4586310460 23.9267050587 H -12.4423317727 -0.5827662253 24.9779591992 23 # ORCA AIMD Position Step 1864, t=1864.00 fs, E_Pot=-756.30334288 Hartree Al 4.5180798432 0.8428280017 -3.6285211534 O 4.6134794767 2.7855008895 -3.2627256442 H 5.3284799026 3.4607884286 -3.2096965452 H 3.7954235135 3.1259849865 -2.8567831078 O 6.4052463767 0.9438146182 -4.3039994165 H 6.5296073460 1.2892176287 -5.2150406810 H 7.2640023406 0.5934873915 -4.0038331847 O 2.9914541917 0.7393874397 -2.8653846542 H 2.0427473221 0.6497578941 -3.0495552095 H -12.1251605339 1.0433059730 25.4073310176 O 4.4180261374 -0.9886651475 -4.4293474690 H 5.1377514523 -1.5903483482 -4.7415818419 H 3.6637698245 -1.5596077842 -4.1584868163 O 4.1412614312 1.4432530094 -5.5028688505 H 3.7481921640 0.8140294106 -6.1513879233 H 3.6664137459 2.2918503501 -5.6389051051 O 5.3138572343 0.2762292463 -1.9401342360 H 6.0558986929 0.6052014196 -1.3897597308 H 4.5754062720 0.0681488571 -1.3128338669 N -12.3852334422 0.3851148315 24.6876732634 H -13.2852348765 0.6813480840 24.2361747372 H -11.6629971862 0.4814716972 23.9518447066 H -12.4396637931 -0.5795390558 25.0092869074 23 # ORCA AIMD Position Step 1865, t=1865.00 fs, E_Pot=-756.30350895 Hartree Al 4.5226982362 0.8422553657 -3.6338349616 O 4.6194377564 2.7863541244 -3.2637238739 H 5.3409489585 3.4617622997 -3.2061916576 H 3.8004614812 3.1320654432 -2.8639370736 O 6.4096603173 0.9440482820 -4.3079131036 H 6.5336923388 1.2815030359 -5.2181612895 H 7.2704780663 0.5972989807 -3.9950596079 O 2.9983279455 0.7392013308 -2.8682539200 H 2.0539260123 0.6447214427 -3.0515163485 H -12.1195075910 1.0460697164 25.4301194081 O 4.4236408784 -0.9869607733 -4.4332967932 H 5.1403484756 -1.5919586006 -4.7401129691 H 3.6643776107 -1.5550400790 -4.1606344665 O 4.1444475673 1.4436861202 -5.5061125895 H 3.7533616233 0.8092240461 -6.1516097898 H 3.6622407041 2.2916666872 -5.6435760469 O 5.3192954306 0.2760582612 -1.9396762395 H 6.0561844820 0.5971540331 -1.3874495877 H 4.5751660740 0.0716252487 -1.3136627788 N -12.3718352547 0.3844765218 24.7068718834 H -13.2738618260 0.6648096985 24.2524884963 H -11.6486799894 0.5017399882 23.9752301857 H -12.4373319570 -0.5834092671 25.0446560560 23 # ORCA AIMD Position Step 1866, t=1866.00 fs, E_Pot=-756.30394239 Hartree Al 4.5273906917 0.8417048330 -3.6391888490 O 4.6258358958 2.7872345584 -3.2648795942 H 5.3501104000 3.4605663158 -3.2024738703 H 3.8026977397 3.1397610433 -2.8679399235 O 6.4138819206 0.9442825698 -4.3117964266 H 6.5386892014 1.2745135867 -5.2231080754 H 7.2775392016 0.6005389375 -3.9852801772 O 3.0050718606 0.7389968704 -2.8710790924 H 2.0643789766 0.6395328001 -3.0536482594 H -12.1138492001 1.0543564532 25.4628642005 O 4.4293710447 -0.9853892919 -4.4372644325 H 5.1417683359 -1.5924929132 -4.7378678248 H 3.6656019493 -1.5492377842 -4.1623647403 O 4.1474887863 1.4441289672 -5.5094846614 H 3.7593879041 0.8042899505 -6.1511500445 H 3.6592503087 2.2915009295 -5.6479032716 O 5.3245548666 0.2757650401 -1.9390941022 H 6.0593973204 0.5902255489 -1.3845100164 H 4.5753988561 0.0754917124 -1.3171517710 N -12.3587788542 0.3840545807 24.7250280616 H -13.2614824018 0.6475554722 24.2723106039 H -11.6319236448 0.5180807254 23.9968668715 H -12.4338430069 -0.5911690635 25.0820403408 23 # ORCA AIMD Position Step 1867, t=1867.00 fs, E_Pot=-756.30388886 Hartree Al 4.5321752291 0.8411925513 -3.6445658559 O 4.6325723316 2.7882007235 -3.2661371126 H 5.3557002587 3.4569507640 -3.1986293082 H 3.8039913858 3.1482124632 -2.8696821725 O 6.4180251136 0.9444421639 -4.3155389598 H 6.5449721965 1.2684069874 -5.2303855134 H 7.2829843760 0.6042286521 -3.9757117297 O 3.0117693867 0.7387781626 -2.8738404064 H 2.0724922125 0.6340475579 -3.0562031727 H -12.1099259712 1.0645826617 25.5009225283 O 4.4350989980 -0.9839210517 -4.4412047552 H 5.1432249828 -1.5929261160 -4.7353664454 H 3.6680137594 -1.5418748478 -4.1639020805 O 4.1503585127 1.4446329653 -5.5129820494 H 3.7661554605 0.7993440193 -6.1501702623 H 3.6579755680 2.2903649733 -5.6518107419 O 5.3295622374 0.2753293238 -1.9384429313 H 6.0663425522 0.5847811261 -1.3803348979 H 4.5762675901 0.0797772643 -1.3233580629 N -12.3459285716 0.3837664626 24.7426567029 H -13.2492749539 0.6306785615 24.2948555927 H -11.6132249918 0.5294520400 24.0174380825 H -12.4277070017 -0.5981379785 25.1188226704 23 # ORCA AIMD Position Step 1868, t=1868.00 fs, E_Pot=-756.30341463 Hartree Al 4.5370708227 0.8407348055 -3.6499525369 O 4.6394106280 2.7892598552 -3.2674236470 H 5.3589035693 3.4519121707 -3.1946449756 H 3.8069333111 3.1561376819 -2.8704383736 O 6.4221774923 0.9444967492 -4.3191206335 H 6.5527202770 1.2629073704 -5.2392862759 H 7.2852664486 0.6091049664 -3.9673585350 O 3.0184365412 0.7385428442 -2.8765321604 H 2.0778128185 0.6282207811 -3.0592245001 H -12.1093601868 1.0723483964 25.5384396009 O 4.4407414967 -0.9824920229 -4.4450855724 H 5.1459813412 -1.5943172503 -4.7331346072 H 3.6716103040 -1.5330784815 -4.1652740309 O 4.1530654582 1.4452174727 -5.5165810775 H 3.7734120479 0.7943538701 -6.1490280637 H 3.6585339408 2.2879297517 -5.6553678287 O 5.3343875695 0.2747838214 -1.9377580475 H 6.0762204029 0.5805037340 -1.3753454077 H 4.5772804613 0.0843451097 -1.3315945276 N -12.3330768535 0.3836112778 24.7603477487 H -13.2387304610 0.6152281339 24.3189582549 H -11.5935540475 0.5352138314 24.0380522193 H -12.4176858117 -0.6003138574 25.1526321841 23 # ORCA AIMD Position Step 1869, t=1869.00 fs, E_Pot=-756.30323406 Hartree Al 4.5420958226 0.8403467936 -3.6553382246 O 4.6460888206 2.7903596975 -3.2686868256 H 5.3618953238 3.4472627529 -3.1904218186 H 3.8135612270 3.1624044171 -2.8712517629 O 6.4263584314 0.9444683551 -4.3226124814 H 6.5619154644 1.2574586183 -5.2482198325 H 7.2841581862 0.6153546915 -3.9606704486 O 3.0250064540 0.7382788576 -2.8791655358 H 2.0813022761 0.6221619808 -3.0625018035 H -12.1129669206 1.0744140642 25.5706349434 O 4.4462874868 -0.9810370510 -4.4489040574 H 5.1507353582 -1.5972963946 -4.7314502329 H 3.6758283237 -1.5234132937 -4.1663088592 O 4.1556534259 1.4458566258 -5.5202440293 H 3.7808452617 0.7892278828 -6.1481592607 H 3.6605552922 2.2846483116 -5.6587986192 O 5.3392035828 0.2741968680 -1.9370571792 H 6.0870381942 0.5765988001 -1.3707129372 H 4.5775247534 0.0889693107 -1.3406835225 N -12.3200617834 0.3836366111 24.7785617596 H -13.2308995321 0.6019560433 24.3434726703 H -11.5739945296 0.5351692075 24.0598099956 H -12.4029755125 -0.5956762570 25.1819245900 23 # ORCA AIMD Position Step 1870, t=1870.00 fs, E_Pot=-756.30377710 Hartree Al 4.5472634948 0.8400415581 -3.6607112255 O 4.6524305446 2.7914155563 -3.2699148065 H 5.3668893071 3.4447776955 -3.1858565784 H 3.8244777650 3.1664525554 -2.8725159452 O 6.4305068894 0.9444151593 -4.3261336595 H 6.5724090601 1.2515227738 -5.2554773871 H 7.2808483877 0.6225764169 -3.9554349767 O 3.0313632887 0.7379667612 -2.8817616533 H 2.0847659057 0.6161093106 -3.0656722645 H -12.1205526151 1.0695986495 25.5949434581 O 4.4518008805 -0.9795226489 -4.4526866415 H 5.1572559590 -1.6017426263 -4.7302166778 H 3.6798177804 -1.5136907336 -4.1667295476 O 4.1581868491 1.4464838660 -5.5239286474 H 3.7881654376 0.7839535611 -6.1479370649 H 3.6633080428 2.2815452257 -5.6624361604 O 5.3441913578 0.2736384270 -1.9363572721 H 6.0965918044 0.5722258285 -1.3676631179 H 4.5761433985 0.0934548754 -1.3494066890 N -12.3068556833 0.3839162909 24.7975216449 H -13.2257481552 0.5911547439 24.3676047819 H -11.5553815290 0.5295931126 24.0833957485 H -12.3833009591 -0.5846389488 25.2062398785 23 # ORCA AIMD Position Step 1871, t=1871.00 fs, E_Pot=-756.30462108 Hartree Al 4.5525826415 0.8398311954 -3.6660594267 O 4.6584242667 2.7923578220 -3.2711371523 H 5.3750730670 3.4452431434 -3.1809378293 H 3.8386156231 3.1684733590 -2.8738570188 O 6.4345007322 0.9444050992 -4.3297981444 H 6.5840224511 1.2447974087 -5.2599719971 H 7.2775155362 0.6299782559 -3.9508565586 O 3.0374002115 0.7375872008 -2.8843366822 H 2.0898595382 0.6103007466 -3.0684096809 H -12.1310387743 1.0589835563 25.6113876537 O 4.4573867406 -0.9779624075 -4.4564757582 H 5.1644791217 -1.6068586618 -4.7290032268 H 3.6828408344 -1.5046572153 -4.1662976792 O 4.1607275810 1.4470164503 -5.5275986231 H 3.7951782863 0.7786840522 -6.1485577180 H 3.6659770442 2.2797361216 -5.6666339076 O 5.3494501371 0.2731510218 -1.9356846189 H 6.1033694231 0.5668376363 -1.3668464317 H 4.5728209214 0.0977651537 -1.3569774741 N -12.2935869971 0.3845351034 24.8171780579 H -13.2220193319 0.5826098885 24.3910109833 H -11.5380771771 0.5192452195 24.1088988242 H -12.3589225920 -0.5700047781 25.2262799466 23 # ORCA AIMD Position Step 1872, t=1872.00 fs, E_Pot=-756.30486919 Hartree Al 4.5580545308 0.8397252773 -3.6713677378 O 4.6642455855 2.7931716835 -3.2724112546 H 5.3859824035 3.4479472704 -3.1758495013 H 3.8535491349 3.1693058853 -2.8742496995 O 6.4382143551 0.9444829729 -4.3336585063 H 6.5966304587 1.2373852252 -5.2617393800 H 7.2763682200 0.6367331252 -3.9459836075 O 3.0430772942 0.7371270851 -2.8868983515 H 2.0972945883 0.6048888175 -3.0705630397 H -12.1426540447 1.0458304233 25.6226199320 O 4.4631324174 -0.9764073396 -4.4603056164 H 5.1710570877 -1.6116016354 -4.7272937724 H 3.6847042481 -1.4967033681 -4.1649739536 O 4.1633134148 1.4473901724 -5.5312331795 H 3.8017914941 0.7737652811 -6.1500303324 H 3.6680236513 2.2798512448 -5.6716582135 O 5.3549423422 0.2727327545 -1.9350820584 H 6.1071289285 0.5604056990 -1.3679687481 H 4.5681246605 0.1020677501 -1.3633181588 N -12.2805005127 0.3855416803 24.8372466523 H -13.2176978542 0.5757331259 24.4136404822 H -11.5218547046 0.5053388130 24.1357534567 H -12.3305694900 -0.5563327490 25.2436954834 23 # ORCA AIMD Position Step 1873, t=1873.00 fs, E_Pot=-756.30428442 Hartree Al 4.5636780949 0.8397324170 -3.6766238610 O 4.6701749468 2.7938980265 -3.2737970719 H 5.3978737413 3.4510655539 -3.1709356162 H 3.8665078810 3.1700240130 -2.8724678790 O 6.4415868733 0.9446471560 -4.3376770992 H 6.6102097885 1.2297432131 -5.2619287118 H 7.2785614403 0.6423955619 -3.9402070915 O 3.0484439791 0.7365836663 -2.8894418029 H 2.1064998778 0.5998616349 -3.0722251704 H -12.1533133550 1.0349616594 25.6333417388 O 4.4690635848 -0.9749205988 -4.4641855777 H 5.1759686833 -1.6151885383 -4.7247159915 H 3.6859071279 -1.4897373388 -4.1629817464 O 4.1659462959 1.4475880563 -5.5348303722 H 3.8079942403 0.7696476167 -6.1522343690 H 3.6694231701 2.2816661379 -5.6776117296 O 5.3605073589 0.2723420575 -1.9346129865 H 6.1089153924 0.5533886859 -1.3698275790 H 4.5633218258 0.1066735121 -1.3689364473 N -12.2678653707 0.3868815992 24.8573125097 H -13.2108429798 0.5697446582 24.4354436029 H -11.5060112610 0.4894400830 24.1629421118 H -12.2992525828 -0.5484748007 25.2605247780 23 # ORCA AIMD Position Step 1874, t=1874.00 fs, E_Pot=-756.30373512 Hartree Al 4.5694505761 0.8398614471 -3.6818179474 O 4.6764567021 2.7946125936 -3.2753269508 H 5.4086984814 3.4525772291 -3.1665760227 H 3.8756552743 3.1713431874 -2.8676906037 O 6.4446616344 0.9448472404 -4.3417352303 H 6.6248160620 1.2224915728 -5.2622999986 H 7.2835719530 0.6471244826 -3.9336185321 O 3.0536230767 0.7359643899 -2.8919551614 H 2.1159175160 0.5950525135 -3.0736755266 H -12.1611164928 1.0312673510 25.6486528932 O 4.4751330144 -0.9735489292 -4.4680970918 H 5.1789318017 -1.6174391746 -4.7211814237 H 3.6874232963 -1.4833075224 -4.1607291536 O 4.1685975707 1.4476446863 -5.5384023970 H 3.8138016589 0.7667367091 -6.1550341264 H 3.6706363889 2.2841875482 -5.6844274032 O 5.3659246843 0.2719175002 -1.9343608038 H 6.1106086550 0.5465278965 -1.3706813610 H 4.5598554441 0.1119115242 -1.3745466458 N -12.2558797327 0.3883524148 24.8770045132 H -13.2002400856 0.5638423457 24.4561553326 H -11.4897093546 0.4733008538 24.1893544626 H -12.2660663000 -0.5494605964 25.2783145902 23 # ORCA AIMD Position Step 1875, t=1875.00 fs, E_Pot=-756.30392014 Hartree Al 4.5753653408 0.8401217787 -3.6869407242 O 4.6831670128 2.7953986526 -3.2769800406 H 5.4171148251 3.4511862256 -3.1630493114 H 3.8811204067 3.1731110913 -2.8600489805 O 6.4475707430 0.9450095710 -4.3456865340 H 6.6404592419 1.2161715054 -5.2644283976 H 7.2895492586 0.6515246447 -3.9269337122 O 3.0587552779 0.7352810836 -2.8944245919 H 2.1237539073 0.5902398916 -3.0752462794 H -12.1648104004 1.0372942865 25.6712443909 O 4.4812388501 -0.9723003276 -4.4719994125 H 5.1804939695 -1.6188508066 -4.7169115037 H 3.6902655901 -1.4768913718 -4.1586554731 O 4.1712256589 1.4476243494 -5.5419638402 H 3.8192070557 0.7652767050 -6.1583682339 H 3.6723549183 2.2861163577 -5.6919189738 O 5.3710105585 0.2714101502 -1.9344082106 H 6.1139149574 0.5404788645 -1.3690098320 H 4.5587704414 0.1179813194 -1.3806275117 N -12.2445887386 0.3896527123 24.8962183707 H -13.1858595967 0.5573748112 24.4751596229 H -11.4723775528 0.4586734193 24.2141480436 H -12.2321333021 -0.5587524805 25.2973833940 23 # ORCA AIMD Position Step 1876, t=1876.00 fs, E_Pot=-756.30426491 Hartree Al 4.5814103754 0.8405223374 -3.6919815564 O 4.6901847627 2.7963153362 -3.2786887348 H 5.4230288062 3.4467865543 -3.1604317933 H 3.8848576544 3.1743495696 -2.8506151741 O 6.4504818089 0.9450743121 -4.3494331523 H 6.6569452828 1.2110016961 -5.2688781099 H 7.2942578682 0.6563034614 -3.9210780109 O 3.0639364077 0.7345428706 -2.8968435023 H 2.1289119423 0.5852809039 -3.0771479832 H -12.1639428209 1.0517402367 25.6995825123 O 4.4872647566 -0.9711404739 -4.4758461554 H 5.1817925051 -1.6203945022 -4.7123288420 H 3.6950413220 -1.4701684644 -4.1570550003 O 4.1737970437 1.4475894105 -5.5455222264 H 3.8241613688 0.7652680029 -6.1622952017 H 3.6751586568 2.2864405776 -5.6998672954 O 5.3757008040 0.2708087698 -1.9348070870 H 6.1194317265 0.5354713895 -1.3642286130 H 4.5603093608 0.1248871941 -1.3871615687 N -12.2338529388 0.3905170646 24.9152023376 H -13.1688293021 0.5499232188 24.4915638381 H -11.4540690422 0.4471174399 24.2370473211 H -12.1986658858 -0.5725006863 25.3168940864 23 # ORCA AIMD Position Step 1877, t=1877.00 fs, E_Pot=-756.30396962 Hartree Al 4.5875705793 0.8410723276 -3.6969297386 O 4.6972627973 2.7973654960 -3.2803724558 H 5.4276106798 3.4404517881 -3.1585780330 H 3.8895456330 3.1737759917 -2.8408942040 O 6.4535396523 0.9450226392 -4.3529787363 H 6.6737731736 1.2068126891 -5.2748919727 H 7.2961258678 0.6619038298 -3.9166779590 O 3.0691775084 0.7337483013 -2.8992215289 H 2.1316607904 0.5802326144 -3.0793518953 H -12.1586646721 1.0703009600 25.7288811184 O 4.4931324295 -0.9700094619 -4.4796065083 H 5.1840556098 -1.6230719228 -4.7078757856 H 3.7016576030 -1.4632037751 -4.1559544235 O 4.1763031625 1.4475708421 -5.5490764583 H 3.8285920215 0.7664845821 -6.1669685142 H 3.6792542793 2.2848883402 -5.7080991831 O 5.3800841196 0.2701471618 -1.9355597229 H 6.1262408631 0.5311917932 -1.3570195938 H 4.5638335651 0.1324350073 -1.3936045958 N -12.2233814593 0.3908073182 24.9344195679 H -13.1509824996 0.5413109912 24.5044548543 H -11.4355648912 0.4398564478 24.2584365523 H -12.1669621504 -0.5855276037 25.3355950680 23 # ORCA AIMD Position Step 1878, t=1878.00 fs, E_Pot=-756.30330752 Hartree Al 4.5938305014 0.8417782633 -3.7017801032 O 4.7041383113 2.7984851344 -3.2819782265 H 5.4328830270 3.4340255657 -3.1571626893 H 3.8973224029 3.1704154196 -2.8321349901 O 6.4568265776 0.9448798837 -4.3564250925 H 6.6902225170 1.2031710168 -5.2808221561 H 7.2948337222 0.6683417380 -3.9137193679 O 3.0744181193 0.7328862074 -2.9015820852 H 2.1334550100 0.5753300081 -3.0816231326 H -12.1494867067 1.0879639332 25.7537831553 O 4.4988391798 -0.9688542853 -4.4832797853 H 5.1880085545 -1.6273961780 -4.7037972292 H 3.7093836129 -1.4564020982 -4.1551161328 O 4.1787631667 1.4475559808 -5.5526202431 H 3.8324547624 0.7685645305 -6.1725555447 H 3.6844077143 2.2820354224 -5.7165365544 O 5.3843573326 0.2694861380 -1.9366302540 H 6.1324508331 0.5269776076 -1.3489386460 H 4.5680425992 0.1403241931 -1.3990892139 N -12.2128291841 0.3905098252 24.9543055628 H -13.1341005225 0.5315120549 24.5132412311 H -11.4180929792 0.4377036330 24.2791580174 H -12.1382170488 -0.5934205341 25.3525729580 23 # ORCA AIMD Position Step 1879, t=1879.00 fs, E_Pot=-756.30318790 Hartree Al 4.6001749810 0.8426445518 -3.7065279380 O 4.7106473329 2.7995712010 -3.2834997014 H 5.4407299866 3.4292521146 -3.1558463187 H 3.9089106565 3.1640218291 -2.8248563053 O 6.4603446940 0.9446992887 -4.3599197772 H 6.7055230385 1.1996505374 -5.2849947583 H 7.2913944885 0.6751871208 -3.9115049321 O 3.0795751643 0.7319419451 -2.9039539203 H 2.1361403455 0.5708913686 -3.0836661389 H -12.1370980933 1.1009177673 25.7705616010 O 4.5044595167 -0.9676583627 -4.4868934003 H 5.1935601433 -1.6330913193 -4.7000723566 H 3.7171120768 -1.4503720358 -4.1541415397 O 4.1812144521 1.4474936595 -5.5561489365 H 3.8357695471 0.7711300014 -6.1791459298 H 3.6900520275 2.2791008444 -5.7251730967 O 5.3887207837 0.2688853855 -1.9379682922 H 6.1361991336 0.5221908711 -1.3416775360 H 4.5715998413 0.1482439585 -1.4028488253 N -12.2019204022 0.3897000894 24.9750728007 H -13.1190143876 0.5205459576 24.5180397653 H -11.4029139568 0.4410563733 24.3001447954 H -12.1133460022 -0.5938380996 25.3676811788 23 # ORCA AIMD Position Step 1880, t=1880.00 fs, E_Pot=-756.30390340 Hartree Al 4.6065811782 0.8436724656 -3.7111662454 O 4.7167955582 2.8005297348 -3.2849784136 H 5.4519189765 3.4269334084 -3.1544432059 H 3.9233937390 3.1551670130 -2.8186423794 O 6.4640259121 0.9445380704 -4.3635914031 H 6.7190915951 1.1960309955 -5.2864862713 H 7.2877130839 0.6817452389 -3.9088595727 O 3.0845988896 0.7309065062 -2.9063605217 H 2.1410657167 0.5671712179 -3.0852796917 H -12.1222930014 1.1074071268 25.7780185294 O 4.5101046639 -0.9664539981 -4.4904852012 H 5.1998920719 -1.6391876812 -4.6964579151 H 3.7238450451 -1.4456318669 -4.1526610368 O 4.1836909781 1.4473190704 -5.5596649185 H 3.8386510533 0.7739013168 -6.1866720628 H 3.6955690874 2.2774353789 -5.7340068770 O 5.3932842582 0.2683787122 -1.9395270901 H 6.1365434313 0.5165102741 -1.3363555192 H 4.5736798317 0.1559796139 -1.4046163250 N -12.1905403749 0.3885190431 24.9966388876 H -13.1052550793 0.5084312276 24.5198201804 H -11.3908173081 0.4498969882 24.3220083040 H -12.0927996525 -0.5869850130 25.3816610650 23 # ORCA AIMD Position Step 1881, t=1881.00 fs, E_Pot=-756.30469906 Hartree Al 4.6130232471 0.8448601655 -3.7156872879 O 4.7227671985 2.8013121682 -3.2864904627 H 5.4655834448 3.4265174842 -3.1530178717 H 3.9385451474 3.1450692044 -2.8122486837 O 6.4677733490 0.9444323193 -4.3674932590 H 6.7307077300 1.1923959770 -5.2855431011 H 7.2857370286 0.6873522496 -3.9045929929 O 3.0895094793 0.7297842827 -2.9088084287 H 2.1483760727 0.5642354313 -3.0864813320 H -12.1059161236 1.1079915177 25.7776294739 O 4.5158631456 -0.9653119922 -4.4940800505 H 5.2059047543 -1.6444496652 -4.6926393241 H 3.7291570023 -1.4423415623 -4.1505367217 O 4.1862014890 1.4469877027 -5.5631826453 H 3.8413046802 0.7767533937 -6.1948897567 H 3.7006234637 2.2779207836 -5.7429467491 O 5.3980144737 0.2679644571 -1.9412731185 H 6.1338722161 0.5100498345 -1.3331438970 H 4.5743562678 0.1634545795 -1.4048545970 N -12.1787525376 0.3871451732 25.0186388666 H -13.0912546578 0.4952199364 24.5203028208 H -11.3818880963 0.4637966737 24.3448454654 H -12.0764598894 -0.5755206223 25.3960492217 23 # ORCA AIMD Position Step 1882, t=1882.00 fs, E_Pot=-756.30465241 Hartree Al 4.6194729363 0.8462022361 -3.7200831576 O 4.7288416492 2.8019183162 -3.2881171556 H 5.4796764997 3.4265282897 -3.1518240873 H 3.9518007591 3.1351307402 -2.8041502730 O 6.4715246926 0.9443785243 -4.3715679283 H 6.7405654325 1.1891268227 -5.2835673802 H 7.2864567627 0.6916811592 -3.8981295538 O 3.0944022292 0.7285925416 -2.9112907723 H 2.1570255608 0.5619566397 -3.0875045609 H -12.0887893928 1.1055302624 25.7733736259 O 4.5217559459 -0.9643142773 -4.4976720876 H 5.2107872373 -1.6479114580 -4.6884297607 H 3.7334188039 -1.4401784349 -4.1479814940 O 4.1887222306 1.4465041299 -5.5667334789 H 3.8439753169 0.7796775659 -6.2034397528 H 3.7053694720 2.2805493633 -5.7517327324 O 5.4027516861 0.2676116846 -1.9431931632 H 6.1298020688 0.5033226011 -1.3312847621 H 4.5744929893 0.1706654341 -1.4046392682 N -12.1667322408 0.3857397424 25.0405061407 H -13.0752525389 0.4811222595 24.5215110783 H -11.3754425636 0.4819123671 24.3682067715 H -12.0636462418 -0.5639083308 25.4128905674 23 # ORCA AIMD Position Step 1883, t=1883.00 fs, E_Pot=-756.30388436 Hartree Al 4.6259083312 0.8476939744 -3.7243510386 O 4.7352529718 2.8023829491 -3.2899102958 H 5.4919811155 3.4253851093 -3.1511292945 H 3.9615512975 3.1263136800 -2.7932790127 O 6.4752914279 0.9443329855 -4.3756659699 H 6.7491825302 1.1867196636 -5.2825080536 H 7.2893853582 0.6949202054 -3.8898431689 O 3.0994189653 0.7273562082 -2.9137934282 H 2.1652541622 0.5600735492 -3.0887079222 H -12.0716923843 1.1045548666 25.7708191282 O 4.5277319150 -0.9635215453 -4.5012302662 H 5.2143991228 -1.6492660781 -4.6838360765 H 3.7375468648 -1.4384797945 -4.1454455576 O 4.1912037994 1.4459215546 -5.5703595033 H 3.8468950865 0.7827209482 -6.2119572059 H 3.7104116937 2.2844837664 -5.7599742445 O 5.4072835660 0.2672761689 -1.9452960253 H 6.1265820165 0.4970132619 -1.3294627079 H 4.5752121080 0.1776372087 -1.4052515918 N -12.1546763570 0.3843750401 25.0616285972 H -13.0561151420 0.4665335357 24.5252278973 H -11.3701856205 0.5030547205 24.3912370306 H -12.0532642682 -0.5568903502 25.4341378607 23 # ORCA AIMD Position Step 1884, t=1884.00 fs, E_Pot=-756.30344023 Hartree Al 4.6323123686 0.8493308608 -3.7284919708 O 4.7420682125 2.8027521784 -3.2918581237 H 5.5010960345 3.4221900950 -3.1510593312 H 3.9680929878 3.1187278951 -2.7797294136 O 6.4791536043 0.9442343206 -4.3796069829 H 6.7571464559 1.1855687769 -5.2840124572 H 7.2929044972 0.6976381289 -3.8809408147 O 3.1046890011 0.7260982517 -2.9163049139 H 2.1715072059 0.5583484967 -3.0904129711 H -12.0554418938 1.1094862119 25.7751796108 O 4.5336915641 -0.9629504920 -4.5047084898 H 5.2173430638 -1.6489434601 -4.6790751410 H 3.7425477392 -1.4365261323 -4.1434347618 O 4.1935930252 1.4453197386 -5.5741016823 H 3.8502209340 0.7858876973 -6.2201710896 H 3.7165172299 2.2885097329 -5.7672433717 O 5.4114415543 0.2669244635 -1.9475939950 H 6.1261318190 0.4916799871 -1.3265502381 H 4.5773173184 0.1843364842 -1.4077163767 N -12.1427072925 0.3829994498 25.0815548567 H -13.0339136842 0.4520265704 24.5325655302 H -11.3645817134 0.5257515352 24.4129881221 H -12.0441311329 -0.5572746541 25.4608049119 23 # ORCA AIMD Position Step 1885, t=1885.00 fs, E_Pot=-756.30366618 Hartree Al 4.6386671842 0.8511075655 -3.7325073621 O 4.7491577426 2.8030555723 -3.2938867366 H 5.5069575708 3.4171035206 -3.1515174643 H 3.9734933416 3.1117020295 -2.7648097696 O 6.4832174871 0.9440355102 -4.3832634744 H 6.7648241136 1.1857529678 -5.2885880032 H 7.2951747275 0.7004909400 -3.8729313044 O 3.1102708054 0.7248308278 -2.9188249403 H 2.1753099539 0.5567231570 -3.0927446794 H -12.0410737667 1.1220858701 25.7888122387 O 4.5395269738 -0.9625687801 -4.5080625530 H 5.2207380841 -1.6479079802 -4.6744909263 H 3.7490379090 -1.4338358747 -4.1422914731 O 4.1958546071 1.4447719192 -5.5779844455 H 3.8539999513 0.7890804771 -6.2279652783 H 3.7242705733 2.2916235286 -5.7732084305 O 5.4151789425 0.2665521722 -1.9500753003 H 6.1291543530 0.4874865784 -1.3223324301 H 4.5808945628 0.1906477340 -1.4124791433 N -12.1308067981 0.3815068691 25.1001934804 H -13.0101073767 0.4382609027 24.5437060732 H -11.3572813846 0.5483555399 24.4327748977 H -12.0352648946 -0.5643633001 25.4923422185 23 # ORCA AIMD Position Step 1886, t=1886.00 fs, E_Pot=-756.30367633 Hartree Al 4.6449568955 0.8530170138 -3.7364010854 O 4.7562635585 2.8032788141 -3.2958987184 H 5.5108362955 3.4112950853 -3.1521937182 H 3.9804732065 3.1042768207 -2.7504097107 O 6.4875655338 0.9437271976 -4.3866186889 H 6.7722017059 1.1869614859 -5.2952866052 H 7.2950648569 0.7039287826 -3.8670031517 O 3.1161301426 0.7235525204 -2.9213632381 H 2.1775040802 0.5553642918 -3.0955939353 H -12.0298866516 1.1400319151 25.8100123258 O 4.5451681708 -0.9623119439 -4.5112665904 H 5.2257354286 -1.6471980774 -4.6704165849 H 3.7569556726 -1.4303580575 -4.1420568553 O 4.1979855273 1.4443162126 -5.5820063947 H 3.8581731749 0.7921060434 -6.2353772795 H 3.7338259378 2.2934805705 -5.7777451431 O 5.4185930356 0.2661878245 -1.9526933985 H 6.1348375342 0.4841362183 -1.3177665497 H 4.5852313246 0.1963823930 -1.4192980783 N -12.1188016967 0.3798659638 25.1178556009 H -12.9872359308 0.4258486567 24.5579508595 H -11.3475496448 0.5691764950 24.4505355290 H -12.0259753250 -0.5743206288 25.5267510350 23 # ORCA AIMD Position Step 1887, t=1887.00 fs, E_Pot=-756.30296471 Hartree Al 4.6511690566 0.8550505323 -3.7401789447 O 4.7631236757 2.8033616410 -3.2978218376 H 5.5147591758 3.4064514914 -3.1526749968 H 3.9910872851 3.0957395994 -2.7381224338 O 6.4922203538 0.9433395020 -4.3897646703 H 6.7789810360 1.1886280932 -5.3021935166 H 7.2926707718 0.7080350878 -3.8636049223 O 3.1221757938 0.7222523022 -2.9239393842 H 2.1798171345 0.5545890946 -3.0986909242 H -12.0231360755 1.1582936459 25.8344439168 O 4.5506213828 -0.9621149786 -4.5143255429 H 5.2329836859 -1.6474095328 -4.6670406457 H 3.7655593207 -1.4264885792 -4.1424471406 O 4.2000196909 1.4439429867 -5.5861437029 H 3.8626021420 0.7947272208 -6.2425589186 H 3.7448408441 2.2945461848 -5.7809830163 O 5.4218769235 0.2658783992 -1.9553889987 H 6.1414115283 0.4810605116 -1.3145104864 H 4.5890691684 0.2013291511 -1.4274172730 N -12.1064304738 0.3781696398 25.1350704966 H -12.9680813808 0.4152185835 24.5741419786 H -11.3354333807 0.5866336640 24.4669331455 H -12.0157710231 -0.5822561326 25.5614197464 23 # ORCA AIMD Position Step 1888, t=1888.00 fs, E_Pot=-756.30226546 Hartree Al 4.6572992607 0.8571984845 -3.7438533885 O 4.7695804664 2.8032266362 -3.2996360566 H 5.5205828201 3.4040326989 -3.1526285357 H 4.0059783607 3.0859073155 -2.7286308704 O 6.4971312375 0.9429270687 -4.3928537092 H 6.7848262350 1.1901719927 -5.3073356717 H 7.2893297463 0.7125249337 -3.8623263111 O 3.1283183113 0.7209181388 -2.9265705482 H 2.1839037622 0.5547012482 -3.1017754320 H -12.0216329466 1.1716713744 25.8575181176 O 4.5559720176 -0.9619402121 -4.5172712808 H 5.2423085138 -1.6483945326 -4.6643395400 H 3.7737363310 -1.4229075794 -4.1429854029 O 4.2020161609 1.4436006060 -5.5903589998 H 3.8671260007 0.7967773215 -6.2496778375 H 3.7566249816 2.2958827103 -5.7832613712 O 5.4252325121 0.2656682667 -1.9581207963 H 6.1470593366 0.4777022936 -1.3141235323 H 4.5910815232 0.2053118725 -1.4359028028 N -12.0934615966 0.3765883414 25.1523322258 H -12.9546268909 0.4065323907 24.5912813063 H -11.3215878744 0.5994069984 24.4831227744 H -12.0042490829 -0.5841852151 25.5940147646 23 # ORCA AIMD Position Step 1889, t=1889.00 fs, E_Pot=-756.30244794 Hartree Al 4.6633425669 0.8594463374 -3.7474343506 O 4.7756570925 2.8028245093 -3.3013785538 H 5.5289939214 3.4044966094 -3.1519859445 H 4.0240862600 3.0752174694 -2.7214295391 O 6.5021852881 0.9425455863 -4.3960233691 H 6.7896223571 1.1912411957 -5.3095852391 H 7.2871356004 0.7168801040 -3.8621662595 O 3.1345206398 0.7195467591 -2.9292665667 H 2.1906007887 0.5558626733 -3.1047180712 H -12.0255138790 1.1767157168 25.8761089202 O 4.5613449318 -0.9617904201 -4.5201443553 H 5.2527913063 -1.6493572558 -4.6621255635 H 3.7805049715 -1.4202827452 -4.1432271620 O 4.2040401227 1.4432234259 -5.5946118605 H 3.8715860738 0.7982148755 -6.2568518902 H 3.7683942466 2.2986593829 -5.7850156627 O 5.4287751748 0.2655824967 -1.9608833085 H 6.1507443461 0.4737612455 -1.3173499503 H 4.5905222759 0.2082321718 -1.4441069848 N -12.0798244086 0.3753119336 25.1699055370 H -12.9470326705 0.3996840627 24.6091761949 H -11.3069000852 0.6065543086 24.5002986934 H -11.9910394614 -0.5782535132 25.6230794178 23 # ORCA AIMD Position Step 1890, t=1890.00 fs, E_Pot=-756.30340332 Hartree Al 4.6692930136 0.8617763921 -3.7509312669 O 4.7815491542 2.8021601367 -3.3031275236 H 5.5391379431 3.4070357509 -3.1510151833 H 4.0430468367 3.0645604113 -2.7149932312 O 6.5072493494 0.9422284520 -4.3993340947 H 6.7935920019 1.1918248880 -5.3090674486 H 7.2880870897 0.7205974695 -3.8620616665 O 3.1408138618 0.7181471861 -2.9320191678 H 2.1995000031 0.5580291273 -3.1075964514 H -12.0342541858 1.1724344948 25.8891358860 O 4.5668422552 -0.9617000125 -4.5229702290 H 5.2631987135 -1.6492838731 -4.6601491291 H 3.7854783329 -1.4189857537 -4.1429900646 O 4.2061370978 1.4427653903 -5.5988665986 H 3.8758638773 0.7991936833 -6.2640770957 H 3.7796013483 2.3035362689 -5.7866307183 O 5.4324839404 0.2656190095 -1.9637075736 H 6.1525775258 0.4692900645 -1.3237974216 H 4.5875911529 0.2100883985 -1.4519131158 N -12.0656568548 0.3745113968 25.1877735973 H -12.9435538942 0.3943373490 24.6284784714 H -11.2920837204 0.6076492971 24.5192758047 H -11.9757960313 -0.5650817837 25.6483004564 23 # ORCA AIMD Position Step 1891, t=1891.00 fs, E_Pot=-756.30425189 Hartree Al 4.6751430464 0.8641673903 -3.7543508567 O 4.7875366234 2.8012880700 -3.3049724473 H 5.5491366637 3.4100090903 -3.1502078161 H 4.0600874954 3.0549240967 -2.7073652771 O 6.5122303068 0.9419695501 -4.4027301867 H 6.7972916399 1.1922587133 -5.3071531322 H 7.2931435854 0.7234572355 -3.8615339995 O 3.1472866556 0.7167381768 -2.9348056165 H 2.2091490582 0.5609943775 -3.1106586778 H -12.0468178894 1.1605069815 25.8977055037 O 4.5724951807 -0.9617130879 -4.5257455044 H 5.2725308154 -1.6474536553 -4.6582117073 H 3.7890986777 -1.4189271838 -4.1424719976 O 4.2083204574 1.4422281973 -5.6030990293 H 3.8798769743 0.8000213787 -6.2712545267 H 3.7901408332 2.3102607769 -5.7883392056 O 5.4362066493 0.2657514699 -1.9666576706 H 6.1537710664 0.4646531242 -1.3320051206 H 4.5834138560 0.2109706907 -1.4597363868 N -12.0512608828 0.3743043606 25.2056778782 H -12.9412531032 0.3899710595 24.6502242530 H -11.2773990406 0.6028848999 24.5402448641 H -11.9582083725 -0.5476505893 25.6705648941 23 # ORCA AIMD Position Step 1892, t=1892.00 fs, E_Pot=-756.30436743 Hartree Al 4.6808903316 0.8665971827 -3.7577022257 O 4.7938384723 2.8002850715 -3.3069610204 H 5.5571680995 3.4118061425 -3.1500627549 H 4.0733754545 3.0469261696 -2.6972521615 O 6.5171191239 0.9417263870 -4.4060562555 H 6.8014373536 1.1930715901 -5.3058893248 H 7.3017750290 0.7256301728 -3.8610404377 O 3.1540425661 0.7153408148 -2.9375954589 H 2.2177376759 0.5644945150 -3.1142166733 H -12.0618632411 1.1450088810 25.9048699904 O 4.5782561158 -0.9618567134 -4.5284380214 H 5.2804027298 -1.6437722361 -4.6562539993 H 3.7924650375 -1.4196355873 -4.1421907924 O 4.2105784422 1.4416651375 -5.6072972387 H 3.8835589114 0.8010649961 -6.2782474335 H 3.8003011935 2.3176986936 -5.7902136875 O 5.4397309776 0.2659427066 -1.9698182129 H 6.1560440822 0.4603579176 -1.3399994794 H 4.5795617868 0.2110034391 -1.4681828659 N -12.0369930752 0.3747123801 25.2232319117 H -12.9372256777 0.3859358173 24.6751035182 H -11.2625161041 0.5930996012 24.5627161610 H -11.9380437958 -0.5305200322 25.6916754715 23 # ORCA AIMD Position Step 1893, t=1893.00 fs, E_Pot=-756.30405629 Hartree Al 4.6865366832 0.8690459427 -3.7609944616 O 4.8005097758 2.7992289021 -3.3090621405 H 5.5622698682 3.4114902175 -3.1509093117 H 4.0829066494 3.0404907019 -2.6848013406 O 6.5219902934 0.9414414227 -4.4091321812 H 6.8066132121 1.1947323306 -5.3070510985 H 7.3122901071 0.7275837179 -3.8617595080 O 3.1611467318 0.7139677532 -2.9403673134 H 2.2241039873 0.5683792560 -3.1184644734 H -12.0780258094 1.1315187124 25.9148547502 O 4.5840255035 -0.9621201789 -4.5310056557 H 5.2872008856 -1.6388610730 -4.6543591469 H 3.7968076157 -1.4205310981 -4.1427212417 O 4.2128903577 1.4411556648 -5.6114558843 H 3.8868381540 0.8026431805 -6.2849665165 H 3.8105471901 2.3243475566 -5.7922450427 O 5.4428807881 0.2661615205 -1.9732681611 H 6.1607802084 0.4567968406 -1.3460806951 H 4.5774160977 0.2103185699 -1.4777023706 N -12.0231540805 0.3756244577 25.2400566001 H -12.9295226078 0.3814800944 24.7029712852 H -11.2466510808 0.5796927372 24.5857009773 H -11.9152303326 -0.5183738489 25.7136996536 23 # ORCA AIMD Position Step 1894, t=1894.00 fs, E_Pot=-756.30404196 Hartree Al 4.6920932464 0.8714964925 -3.7642417502 O 4.8074179599 2.7981693498 -3.3111664572 H 5.5647701619 3.4091502510 -3.1528132741 H 4.0904199065 3.0349346204 -2.6716881074 O 6.5269624045 0.9410769394 -4.4118534411 H 6.8129578583 1.1973735685 -5.3111765492 H 7.3227629446 0.7298069617 -3.8649363622 O 3.1685794419 0.7126195805 -2.9431092459 H 2.2282793462 0.5726755401 -3.1233882693 H -12.0940035286 1.1248782746 25.9311647975 O 4.5896981840 -0.9624519002 -4.5334125847 H 5.2938351465 -1.6337924701 -4.6527061765 H 3.8029583454 -1.4212295311 -4.1444572017 O 4.2152451133 1.4407693591 -5.6155649826 H 3.8896325641 0.8049514844 -6.2913962430 H 3.8212186997 2.3289820251 -5.7944483394 O 5.4456052206 0.2664002264 -1.9770457562 H 6.1680964402 0.4540172745 -1.3496575635 H 4.5776686530 0.2089974196 -1.4882593524 N -12.0099063246 0.3768134284 25.2559797686 H -12.9177179020 0.3758080634 24.7326298051 H -11.2289254535 0.5644175375 24.6080617157 H -11.8900430774 -0.5138568665 25.7378631365 23 # ORCA AIMD Position Step 1895, t=1895.00 fs, E_Pot=-756.30424628 Hartree Al 4.6975674447 0.8739322905 -3.7674550703 O 4.8143147289 2.7971111185 -3.3131392835 H 5.5661726336 3.4058341429 -3.1555908880 H 4.0983236823 3.0293439374 -2.6602472850 O 6.5321490189 0.9406343284 -4.4142444234 H 6.8200654547 1.2007073987 -5.3172922897 H 7.3318599207 0.7325914705 -3.8712905382 O 3.1762377104 0.7112854136 -2.9458262178 H 2.2316018195 0.5775947550 -3.1287321313 H -12.1084124161 1.1268197584 25.9545340178 O 4.5952083398 -0.9627742538 -4.5356463322 H 5.3013365496 -1.6296862211 -4.6514866707 H 3.8110027299 -1.4217289151 -4.1474214599 O 4.2176524802 1.4405371091 -5.6196037452 H 3.8918404746 0.8080136982 -6.2976209659 H 3.8323342857 2.3311683714 -5.7969372079 O 5.4480034549 0.2666769120 -1.9811387515 H 6.1766820369 0.4516868648 -1.3514115071 H 4.5800905314 0.2070643458 -1.4992848598 N -11.9972450663 0.3780326924 25.2711816102 H -12.9029420362 0.3681432418 24.7619691240 H -11.2088594695 0.5490966103 24.6289312562 H -11.8632441550 -0.5163218758 25.7638380898 23 # ORCA AIMD Position Step 1896, t=1896.00 fs, E_Pot=-756.30395943 Hartree Al 4.7029687538 0.8763371204 -3.7706460979 O 4.8209498503 2.7960146722 -3.3148788128 H 5.5685433375 3.4030743022 -3.1589281630 H 4.1084940399 3.0230248826 -2.6524189833 O 6.5376166656 0.9401542040 -4.4164471020 H 6.8271414747 1.2041585805 -5.3234401021 H 7.3393538962 0.7358977339 -3.8806588938 O 3.1839824739 0.7099525693 -2.9485282322 H 2.2358685567 0.5833820281 -3.1341498600 H -12.1195632354 1.1351678038 25.9822277853 O 4.6005667253 -0.9630138390 -4.5377233610 H 5.3102900223 -1.6271850158 -4.6508145698 H 3.8202497892 -1.4224424056 -4.1512595992 O 4.2201442722 1.4404391919 -5.6235418344 H 3.8933694183 0.8117121409 -6.3037695253 H 3.8435476665 2.3314188083 -5.7999370024 O 5.4502773404 0.2670254673 -1.9855073652 H 6.1843835432 0.4492686478 -1.3528164970 H 4.5836964633 0.2044785378 -1.5098009053 N -11.9850192077 0.3791223563 25.2861744187 H -12.8874167408 0.3578268494 24.7884308939 H -11.1868011994 0.5353412568 24.6480730920 H -11.8360383497 -0.5223246968 25.7899190531 23 # ORCA AIMD Position Step 1897, t=1897.00 fs, E_Pot=-756.30317459 Hartree Al 4.7083083680 0.8786942047 -3.7738252419 O 4.8271831894 2.7948273607 -3.3163542227 H 5.5735710880 3.4021391704 -3.1625673132 H 4.1214953354 3.0157673984 -2.6489590496 O 6.5433659024 0.9396974619 -4.4186558453 H 6.8333392294 1.2071515843 -5.3277073862 H 7.3461325790 0.7393724880 -3.8920282070 O 3.1917050819 0.7086147312 -2.9512249947 H 2.2424360799 0.5901885720 -3.1393646822 H -12.1256470310 1.1455624141 26.0095967475 O 4.6058662160 -0.9631292530 -4.5396851790 H 5.3205139517 -1.6261736509 -4.6506793536 H 3.8295271037 -1.4240363571 -4.1553744590 O 4.2227672104 1.4404160324 -5.6273487935 H 3.8941603476 0.8158341560 -6.3099664036 H 3.8542674166 2.3309769151 -5.8037368107 O 5.4526380321 0.2674779493 -1.9901210725 H 6.1892491292 0.4462840955 -1.3552857997 H 4.5872132545 0.2011674470 -1.5187726000 N -11.9729982201 0.3800278133 25.3015725984 H -12.8734063988 0.3444121766 24.8097659503 H -11.1640316678 0.5243763097 24.6659763573 H -11.8097804406 -0.5275280331 25.8139863470 23 # ORCA AIMD Position Step 1898, t=1898.00 fs, E_Pot=-756.30266346 Hartree Al 4.7135992509 0.8809874970 -3.7770039658 O 4.8330479525 2.7935224652 -3.3176110407 H 5.5817133341 3.4033553862 -3.1664791343 H 4.1364303402 3.0078906283 -2.6491774728 O 6.5493398394 0.9393204071 -4.4210404164 H 6.8380588488 1.2093704491 -5.3291023331 H 7.3537820453 0.7424798879 -3.9038779142 O 3.1993665176 0.7072736705 -2.9539160844 H 2.2515808321 0.5980230803 -3.1442995615 H -12.1252188102 1.1537920125 26.0322354719 O 4.6112433356 -0.9631230218 -4.5415799289 H 5.3311412986 -1.6258753923 -4.6509622834 H 3.8377085039 -1.4271358029 -4.1591901624 O 4.2255649864 1.4403964136 -5.6310039824 H 3.8942221330 0.8201679808 -6.3162497929 H 3.8639123754 2.3312661954 -5.8085884618 O 5.4552179471 0.2680502923 -1.9949769220 H 6.1903425717 0.4425044800 -1.3595092548 H 4.5896528924 0.1970641677 -1.5254864904 N -11.9609751253 0.3807551551 25.3178337625 H -12.8620098219 0.3277433693 24.8247749824 H -11.1424165890 0.5170217714 24.6836035307 H -11.7856188535 -0.5284753197 25.8344615073 23 # ORCA AIMD Position Step 1899, t=1899.00 fs, E_Pot=-756.30289835 Hartree Al 4.7188545603 0.8832004356 -3.7801920001 O 4.8387442424 2.7921184263 -3.3187563567 H 5.5919390287 3.4059010976 -3.1708823614 H 4.1512051513 3.0001555660 -2.6511386963 O 6.5554599318 0.9390527884 -4.4236792253 H 6.8411147738 1.2108920689 -5.3279927699 H 7.3637635866 0.7447154323 -3.9147652993 O 3.2070006463 0.7059401316 -2.9565856113 H 2.2623257715 0.6067496911 -3.1491106293 H -12.1175751875 1.1572500584 26.0473620072 O 4.6168120700 -0.9630362629 -4.5434393492 H 5.3410495889 -1.6252711693 -4.6515127057 H 3.8442570846 -1.4319923278 -4.1624193299 O 4.2285591064 1.4403371533 -5.6345037117 H 3.8936440892 0.8245479580 -6.3225299020 H 3.8721661850 2.3332064854 -5.8145820005 O 5.4580116704 0.2687341472 -2.0000977936 H 6.1881197795 0.4380302803 -1.3651412332 H 4.5908368989 0.1921639701 -1.5298575265 N -11.9488674957 0.3813246797 25.3351069105 H -12.8523508060 0.3080649326 24.8337395722 H -11.1238320090 0.5137738809 24.7019461856 H -11.7642585851 -0.5235871355 25.8508427232 23 # ORCA AIMD Position Step 1900, t=1900.00 fs, E_Pot=-756.30359256 Hartree Al 4.7240821204 0.8853135241 -3.7833936232 O 4.8445489661 2.7906675116 -3.3199227832 H 5.6023223962 3.4082899799 -3.1760938775 H 4.1633173352 2.9934887896 -2.6523781927 O 6.5616759371 0.9388850896 -4.4265260793 H 6.8427477342 1.2121713342 -5.3260176299 H 7.3765515325 0.7458257929 -3.9239192255 O 3.2146819186 0.7046292372 -2.9592074071 H 2.2729376593 0.6161721760 -3.1540990424 H -12.1029537280 1.1555440804 26.0544081326 O 4.6226090756 -0.9629309957 -4.5452634762 H 5.3493848097 -1.6235743021 -4.6522294022 H 3.8495216015 -1.4382805134 -4.1652080720 O 4.2317380856 1.4402514475 -5.6378645951 H 3.8925821881 0.8288579753 -6.3286011031 H 3.8791320446 2.3367615589 -5.8215667886 O 5.4608794351 0.2694983252 -2.0055189979 H 6.1842719538 0.4332371707 -1.3709151318 H 4.5914819935 0.1865553984 -1.5324818067 N -11.9367420457 0.3817436244 25.3532104077 H -12.8419247292 0.2860793674 24.8382343973 H -11.1095412156 0.5148789797 24.7215826524 H -11.7458136086 -0.5135193820 25.8639062036 23 # ORCA AIMD Position Step 1901, t=1901.00 fs, E_Pot=-756.30413906 Hartree Al 4.7292891991 0.8873085092 -3.7866103044 O 4.8506822488 2.7892300132 -3.3212065904 H 5.6109862692 3.4091275815 -3.1823336058 H 4.1710709225 2.9885907095 -2.6511035714 O 6.5680007752 0.9387734705 -4.4294352157 H 6.8434673341 1.2138589030 -5.3254443667 H 7.3912613847 0.7459057473 -3.9314980995 O 3.2224722522 0.7033538984 -2.9617529890 H 2.2817398776 0.6261264019 -3.1595639957 H -12.0825516201 1.1506020507 26.0551077658 O 4.6285825432 -0.9628638652 -4.5470239454 H 5.3559558956 -1.6205685130 -4.6531186079 H 3.8545412888 -1.4451951561 -4.1680409452 O 4.2350618511 1.4402073312 -5.6411214910 H 3.8912387997 0.8330175236 -6.3341817620 H 3.8852947018 2.3409695478 -5.8291622192 O 5.4636150527 0.2702995393 -2.0112694399 H 6.1810392446 0.4286092980 -1.3751949635 H 4.5928230871 0.1804015527 -1.5343828500 N -11.9247533479 0.3819859810 25.3717016843 H -12.8277560535 0.2628933546 24.8405045475 H -11.0998383422 0.5203553247 24.7424612998 H -11.7297712843 -0.5009591544 25.8755858867 23 # ORCA AIMD Position Step 1902, t=1902.00 fs, E_Pot=-756.30421637 Hartree Al 4.7344866918 0.8891706538 -3.7898456559 O 4.8571977209 2.7878508133 -3.3226135638 H 5.6169400527 3.4077680478 -3.1895873280 H 4.1745598848 2.9856221288 -2.6472193741 O 6.5745073702 0.9386656253 -4.4322452273 H 6.8437627069 1.2164811816 -5.3281093527 H 7.4060642797 0.7453071611 -3.9383399007 O 3.2303675815 0.7021207957 -2.9642035014 H 2.2880163332 0.6365370025 -3.1656269541 H -12.0583810763 1.1463798258 26.0531785017 O 4.6346248915 -0.9628632886 -4.5486801569 H 5.3613020890 -1.6166530540 -4.6543021321 H 3.8605182114 -1.4517662939 -4.1714876619 O 4.2384795764 1.4402975505 -5.6443189580 H 3.8898355603 0.8369436968 -6.3389752528 H 3.8912971276 2.3444645095 -5.8368685041 O 5.4660549749 0.2710994185 -2.0173429537 H 6.1801507464 0.4245076655 -1.3768572586 H 4.5959727993 0.1738836868 -1.5365940674 N -11.9130491878 0.3819696213 25.3900030148 H -12.8077141443 0.2398400022 24.8427080131 H -11.0939408100 0.5299850638 24.7638710849 H -11.7151010545 -0.4898327603 25.8885137825 23 # ORCA AIMD Position Step 1903, t=1903.00 fs, E_Pot=-756.30412083 Hartree Al 4.7396856783 0.8908898259 -3.7931012040 O 4.8639648903 2.7865435237 -3.3240585875 H 5.6204287133 3.4045815481 -3.1975990305 H 4.1756401722 2.9841857418 -2.6423532261 O 6.5812937338 0.9385302729 -4.4348701918 H 6.8438316300 1.2201594092 -5.3344921661 H 7.4190394545 0.7444498784 -3.9454661627 O 3.2382789430 0.7009285427 -2.9665614206 H 2.2924770620 0.6474511698 -3.1721310635 H -12.0329059877 1.1477457196 26.0532121319 O 4.6406228610 -0.9629172876 -4.5502013706 H 5.3665225577 -1.6126756692 -4.6559867581 H 3.8682325796 -1.4572451921 -4.1759093058 O 4.2419507229 1.4405997384 -5.6474984730 H 3.8885532861 0.8404972061 -6.3427628325 H 3.8976790599 2.3461689273 -5.8442287257 O 5.4681625656 0.2718802642 -2.0236762754 H 6.1819905577 0.4209871614 -1.3759948625 H 4.6014363571 0.1671314004 -1.5398395764 N -11.9017035917 0.3815514318 25.4075763598 H -12.7812590563 0.2182157408 24.8463591622 H -11.0901760888 0.5432977632 24.7845965743 H -11.7005476005 -0.4838451446 25.9051744227 23 # ORCA AIMD Position Step 1904, t=1904.00 fs, E_Pot=-756.30432841 Hartree Al 4.7449006345 0.8924593353 -3.7963804149 O 4.8707363600 2.7852791274 -3.3254193307 H 5.6228039665 3.4008337708 -3.2059294761 H 4.1769523188 2.9836322973 -2.6389321412 O 6.5884323808 0.9383777294 -4.4373520855 H 6.8435045083 1.2244916835 -5.3434022502 H 7.4290315782 0.7436163890 -3.9535369627 O 3.2460571430 0.6997751795 -2.9688426710 H 2.2967564424 0.6589229093 -3.1787221741 H -12.0084390264 1.1581069615 26.0585877557 O 4.6465100527 -0.9629838474 -4.5515805512 H 5.3727606731 -1.6094979737 -4.6583878374 H 3.8776831614 -1.4613598770 -4.1812919722 O 4.2454574712 1.4411462982 -5.6506864206 H 3.8875255503 0.8434646073 -6.3454290102 H 3.9046722539 2.3457885850 -5.8509440447 O 5.4700493262 0.2726468637 -2.0301522123 H 6.1854819055 0.4178092149 -1.3740312476 H 4.6088638131 0.1601813600 -1.5443228447 N -11.8906711901 0.3805817151 25.4241432637 H -12.7497655422 0.1990643888 24.8519839329 H -11.0864725035 0.5595350713 24.8033038444 H -11.6851068796 -0.4846094212 25.9268097509 23 # ORCA AIMD Position Step 1905, t=1905.00 fs, E_Pot=-756.30457262 Hartree Al 4.7501429619 0.8938740256 -3.7996850898 O 4.8772603769 2.7839968704 -3.3266016363 H 5.6259196200 3.3981959821 -3.2141059202 H 4.1807064121 2.9834074091 -2.6389735102 O 6.5959282293 0.9382552794 -4.4398368975 H 6.8424210537 1.2287404450 -5.3526009650 H 7.4361003432 0.7428403389 -3.9625888515 O 3.2535507050 0.6986609204 -2.9710684243 H 2.3025650668 0.6709692108 -3.1850161178 H -11.9866600256 1.1770573121 26.0695468216 O 4.6522996393 -0.9630132261 -4.5528399889 H 5.3806911223 -1.6075672726 -4.6616498185 H 3.8880489622 -1.4643886511 -4.1872279475 O 4.2490085283 1.4419135821 -5.6538878254 H 3.8868145830 0.8455694380 -6.3469768323 H 3.9121441532 2.3439717463 -5.8569417324 O 5.4719216826 0.2734178901 -2.0366392285 H 6.1888288646 0.4146090341 -1.3730483538 H 4.6171276859 0.1529581322 -1.5497502415 N -11.8797704330 0.3790190597 25.4398264991 H -12.7162879596 0.1829723190 24.8590513885 H -11.0810516669 0.5776372866 24.8190698250 H -11.6683650437 -0.4906700176 25.9528041488 23 # ORCA AIMD Position Step 1906, t=1906.00 fs, E_Pot=-756.30420722 Hartree Al 4.7554214232 0.8951285038 -3.8030148617 O 4.8833945560 2.7826386444 -3.3275820608 H 5.6311854328 3.3979579776 -3.2217796511 H 4.1878344354 2.9833069991 -2.6432432529 O 6.6037034520 0.9382267155 -4.4425070940 H 6.8403333693 1.2321659092 -5.3598880667 H 7.4414933266 0.7419015985 -3.9720376958 O 3.2606643697 0.6975912276 -2.9732560521 H 2.3108304977 0.6835243318 -3.1907708357 H -11.9685790544 1.2002901034 26.0833003558 O 4.6580867270 -0.9629733779 -4.5540262113 H 5.3901904796 -1.6066701982 -4.6657876549 H 3.8980057164 -1.4669957817 -4.1930618584 O 4.2526338852 1.4428343361 -5.6570899664 H 3.8864303471 0.8465257488 -6.3474981094 H 3.9196796895 2.3420593956 -5.8623497420 O 5.4739910169 0.2742108948 -2.0430397206 H 6.1905406130 0.4111068900 -1.3748478874 H 4.6247207978 0.1453244803 -1.5555651326 N -11.8686912993 0.3769977331 25.4550674519 H -12.6848535082 0.1700118777 24.8662463224 H -11.0730357045 0.5962599477 24.8318412339 H -11.6504752272 -0.4983137559 25.9810595638 23 # ORCA AIMD Position Step 1907, t=1907.00 fs, E_Pot=-756.30332257 Hartree Al 4.7607460190 0.8962173854 -3.8063703341 O 4.8891750514 2.7811838831 -3.3284180028 H 5.6387919649 3.4003829115 -3.2288426057 H 4.1977202786 2.9835644614 -2.6509858731 O 6.6116195991 0.9383474478 -4.4455075197 H 6.8373123823 1.2343261303 -5.3640252973 H 7.4471627655 0.7404222713 -3.9809597857 O 3.2673900752 0.6965725572 -2.9754113428 H 2.3212467702 0.6964891078 -3.1960024729 H -11.9547701729 1.2218269420 26.0959131214 O 4.6640106874 -0.9628636139 -4.5551927525 H 5.4004226525 -1.6060374178 -4.6706916779 H 3.9062909019 -1.4699002970 -4.1981652331 O 4.2563727389 1.4438280477 -5.6602725721 H 3.8863510242 0.8461203049 -6.3471146780 H 3.9267873043 2.3415249306 -5.8674057716 O 5.4763930237 0.2750307271 -2.0493167687 H 6.1901324373 0.4072347658 -1.3802654496 H 4.6303361351 0.1371517281 -1.5612850315 N -11.8570685423 0.3747742003 25.4703680453 H -12.6591441031 0.1598961302 24.8722094489 H -11.0626772523 0.6138650909 24.8425635154 H -11.6318789578 -0.5033048427 26.0089726669 23 # ORCA AIMD Position Step 1908, t=1908.00 fs, E_Pot=-756.30261652 Hartree Al 4.7661271607 0.8971346108 -3.8097516961 O 4.8948121071 2.7796616696 -3.3292355232 H 5.6475691182 3.4045725564 -3.2354081168 H 4.2083967217 2.9847980654 -2.6601372782 O 6.6195283199 0.9386418111 -4.4488845638 H 6.8338254595 1.2352405529 -5.3652251972 H 7.4548839649 0.7380634841 -3.9885737936 O 3.2737980324 0.6956097892 -2.9775288469 H 2.3324101422 0.7097741849 -3.2009659660 H -11.9455718260 1.2365624622 26.1042701779 O 4.6701895813 -0.9627156477 -4.5563789345 H 5.4102643094 -1.6047346516 -4.6761835450 H 3.9123132836 -1.4734671417 -4.2022168902 O 4.2602563316 1.4448400897 -5.6634198702 H 3.8865541678 0.8442872524 -6.3459222883 H 3.9331389892 2.3432763048 -5.8723131365 O 5.4791352471 0.2758611185 -2.0554930438 H 6.1883967681 0.4031678272 -1.3888752724 H 4.6334193633 0.1284315467 -1.5668360253 N -11.8446218002 0.3726222525 25.4860296148 H -12.6410033947 0.1523512844 24.8765548831 H -11.0510374674 0.6288792571 24.8528262041 H -11.6129926937 -0.5025022261 26.0344160630 23 # ORCA AIMD Position Step 1909, t=1909.00 fs, E_Pot=-756.30252768 Hartree Al 4.7715747304 0.8978743387 -3.8131573158 O 4.9005962690 2.7781322999 -3.3301863849 H 5.6556234217 3.4089802437 -3.2416953375 H 4.2173225502 2.9877839861 -2.6681149599 O 6.6273273939 0.9390904757 -4.4525587217 H 6.8306587996 1.2353764708 -5.3650769478 H 7.4653657960 0.7347334253 -3.9947131545 O 3.2799885991 0.6947029879 -2.9795953086 H 2.3424427426 0.7233420291 -3.2060291934 H -11.9411613490 1.2416760919 26.1070355982 O 4.6766627738 -0.9625802290 -4.5575944616 H 5.4188279288 -1.6021101230 -4.6820985479 H 3.9164602777 -1.4774752296 -4.2053452798 O 4.2642938841 1.4458680216 -5.6665273065 H 3.8870336239 0.8411502852 -6.3439551051 H 3.9387298757 2.3471831742 -5.8771295475 O 5.4820964272 0.2766650736 -2.0616284680 H 6.1871456101 0.3992545483 -1.3991768882 H 4.6343968229 0.1193378997 -1.5726565289 N -11.8312762976 0.3707558171 25.5020290629 H -12.6296760554 0.1473897973 24.8804779181 H -11.0393504048 0.6399251564 24.8642539878 H -11.5940073626 -0.4946989197 26.0563275031 23 # ORCA AIMD Position Step 1910, t=1910.00 fs, E_Pot=-756.30294863 Hartree Al 4.7770962509 0.8984310370 -3.8165842931 O 4.9067585035 2.7766623032 -3.3313807493 H 5.6613000720 3.4121930259 -3.2478943602 H 4.2225861156 2.9930733869 -2.6730106282 O 6.6349910405 0.9396363976 -4.4563508661 H 6.8287278131 1.2354559088 -5.3659299876 H 7.4778998886 0.7306827292 -3.9999903848 O 3.2860284284 0.6938487405 -2.9815992463 H 2.3499131206 0.7371879546 -3.2114659424 H -11.9415937436 1.2370899114 26.1048407687 O 4.6833750645 -0.9625041371 -4.5588189239 H 5.4258167887 -1.5980766116 -4.6883518537 H 3.9199329105 -1.4811950682 -4.2080490599 O 4.2684709571 1.4469595526 -5.6696002750 H 3.8878031862 0.8370119877 -6.3411906976 H 3.9438597999 2.3521106341 -5.8817560803 O 5.4850849610 0.2773935790 -2.0677882516 H 6.1885071937 0.3958783644 -1.4092133332 H 4.6344282696 0.1102143879 -1.5795005396 N -11.8171770985 0.3693004027 25.5180426765 H -12.6223527426 0.1452293311 24.8864114354 H -11.0284498576 0.6460551866 24.8779766746 H -11.5748013036 -0.4808319014 26.0749354260 23 # ORCA AIMD Position Step 1911, t=1911.00 fs, E_Pot=-756.30340038 Hartree Al 4.7826939747 0.8988029277 -3.8200239061 O 4.9133518368 2.7753072868 -3.3328232125 H 5.6639375464 3.4135627273 -3.2540981948 H 4.2240569229 3.0005936110 -2.6747028901 O 6.6425613518 0.9402131167 -4.4600704886 H 6.8287988426 1.2360913956 -5.3697589026 H 7.4907794849 0.7264112062 -4.0055342780 O 3.2919007201 0.6930438977 -2.9835483706 H 2.3547356722 0.7512806637 -3.2172410359 H -11.9468754479 1.2255473399 26.1001572081 O 4.6902074054 -0.9625035461 -4.5600190500 H 5.4316581590 -1.5931852264 -4.6949751802 H 3.9241376690 -1.4837707742 -4.2109084718 O 4.2727634280 1.4481819973 -5.6726469963 H 3.8888648470 0.8322726174 -6.3376098596 H 3.9489399547 2.3564893922 -5.8860391808 O 5.4879429401 0.2780033898 -2.0740028437 H 6.1938346828 0.3932649889 -1.4175714139 H 4.6348556923 0.1014724190 -1.5880774814 N -11.8026074885 0.3682855606 25.5335673195 H -12.6156384296 0.1459066060 24.8968976647 H -11.0183484437 0.6469755632 24.8942564260 H -11.5549266473 -0.4637948118 26.0917417724 23 # ORCA AIMD Position Step 1912, t=1912.00 fs, E_Pot=-756.30351637 Hartree Al 4.7883708779 0.8989920680 -3.8234690926 O 4.9202318129 2.7741006063 -3.3344121346 H 5.6641498522 3.4134545639 -3.2602862924 H 4.2234655998 3.0095746022 -2.6748898458 O 6.6501093479 0.9407809867 -4.4636186436 H 6.8312594130 1.2374348964 -5.3770906382 H 7.5022238963 0.7224452801 -4.0124486147 O 3.2975085792 0.6922911667 -2.9854691261 H 2.3581166622 0.7654790663 -3.2230095340 H -11.9569992639 1.2119952519 26.0967242734 O 4.6970337578 -0.9625521403 -4.5611672341 H 5.4372603252 -1.5883918565 -4.7020859751 H 3.9300827664 -1.4846262515 -4.2143207413 O 4.2771540284 1.4495838153 -5.6756683184 H 3.8902091284 0.8273624891 -6.3332348838 H 3.9542677379 2.3590035782 -5.8898973375 O 5.4906328837 0.2784710441 -2.0802457970 H 6.2029219463 0.3913671688 -1.4241220579 H 4.6366368908 0.0934671766 -1.5986778607 N -11.7878753323 0.3676444891 25.5480822589 H -12.6068567308 0.1489509374 24.9135597591 H -11.0081825039 0.6431325334 24.9124514496 H -11.5337740753 -0.4475782176 26.1090528231 23 # ORCA AIMD Position Step 1913, t=1913.00 fs, E_Pot=-756.30355869 Hartree Al 4.7941284776 0.8990036174 -3.8269125652 O 4.9271363135 2.7730434095 -3.3359978327 H 5.6635890261 3.4130973130 -3.2663793549 H 4.2234210900 3.0188601867 -2.6761144197 O 6.6576915099 0.9413481593 -4.4670382262 H 6.8360443045 1.2390784455 -5.3866912115 H 7.5111954735 0.7191092909 -4.0213567194 O 3.3027245410 0.6915977118 -2.9874018799 H 2.3619022244 0.7795685016 -3.2282683745 H -11.9718396541 1.2019356415 26.0983332546 O 4.7037777158 -0.9625884247 -4.5622573000 H 5.4435806864 -1.5846681154 -4.7098339358 H 3.9379646448 -1.4837452121 -4.2183203112 O 4.2816470979 1.4511678708 -5.6786508459 H 3.8917725037 0.8226291584 -6.3281748242 H 3.9598617077 2.3591411976 -5.8934256670 O 5.4932589422 0.2787994831 -2.0864465766 H 6.2140341545 0.3898798348 -1.4300195413 H 4.6400039505 0.0863774593 -1.6110163654 N -11.7732180194 0.3672360047 25.5612366778 H -12.5947694302 0.1532451761 24.9365322246 H -10.9964619486 0.6356582253 24.9312356166 H -11.5109394811 -0.4357360524 26.1290235514 23 # ORCA AIMD Position Step 1914, t=1914.00 fs, E_Pot=-756.30393267 Hartree Al 4.7999657005 0.8988444522 -3.8303471083 O 4.9338087383 2.7721123620 -3.3374565695 H 5.6642453202 3.4140134053 -3.2723053011 H 4.2261181437 3.0273645150 -2.6805018300 O 6.6653130377 0.9419650790 -4.4704875916 H 6.8427667223 1.2402676571 -5.3962117292 H 7.5178271648 0.7163989944 -4.0321512844 O 3.3074529766 0.6909731223 -2.9893866872 H 2.3675779275 0.7933030122 -3.2325899644 H -11.9906515507 1.1987816929 26.1071111643 O 4.7104482910 -0.9625393840 -4.5633122129 H 5.4511001615 -1.5825688146 -4.7182891865 H 3.9470971882 -1.4817198464 -4.2225558958 O 4.2862704745 1.4528823135 -5.6815633288 H 3.8934427050 0.8182972848 -6.3226393315 H 3.9654125090 2.3573769066 -5.8969154608 O 5.4960159076 0.2790103919 -2.0925346084 H 6.2247461754 0.3883923723 -1.4369516541 H 4.6444217892 0.0801819359 -1.6242586335 N -11.7587503001 0.3669335657 25.5730326682 H -12.5799059422 0.1570561198 24.9642680315 H -10.9815585590 0.6261548130 24.9490214312 H -11.4866821814 -0.4297918115 26.1525328779 23 # ORCA AIMD Position Step 1915, t=1915.00 fs, E_Pot=-756.30427664 Hartree Al 4.8058766479 0.8985220594 -3.8337634276 O 4.9401117464 2.7712874724 -3.3387378836 H 5.6675039286 3.4172165207 -3.2780760113 H 4.2324297507 3.0344452727 -2.6889066254 O 6.6729173819 0.9426997353 -4.4741613138 H 6.8509330054 1.2402885666 -5.4033655859 H 7.5233249999 0.7139859741 -4.0440502729 O 3.3116755079 0.6904236017 -2.9914520600 H 2.3755476002 0.8065030493 -3.2358022139 H -12.0114852581 1.2019448066 26.1223423172 O 4.7171372451 -0.9623469808 -4.5643801495 H 5.4595452192 -1.5820111303 -4.7273683825 H 3.9561958167 -1.4795555018 -4.2264207310 O 4.2910676416 1.4546347225 -5.6843609288 H 3.8950703173 0.8144615606 -6.3169185784 H 3.9703728662 2.3549477810 -5.9007901266 O 5.4991013551 0.2791309575 -2.0984834919 H 6.2330388202 0.3865613280 -1.4461887637 H 4.6488667713 0.0747134773 -1.6372641041 N -11.7444584675 0.3667274095 25.5838801279 H -12.5643529913 0.1582554584 24.9938321922 H -10.9624508816 0.6163119781 24.9645770855 H -11.4621306232 -0.4285810372 26.1786053577 23 # ORCA AIMD Position Step 1916, t=1916.00 fs, E_Pot=-756.30399411 Hartree Al 4.8118510301 0.8980432608 -3.8371504219 O 4.9460925183 2.7705786111 -3.3398801046 H 5.6734646120 3.4226074146 -3.2838234129 H 4.2415854847 3.0400912027 -2.7006354660 O 6.6804127264 0.9436082270 -4.4782064956 H 6.8601361272 1.2388042231 -5.4069726049 H 7.5294085786 0.7113532977 -4.0559119079 O 3.3154634268 0.6899472114 -2.9936117110 H 2.3849703565 0.8191336611 -3.2380428274 H -12.0312407058 1.2075912736 26.1410031520 O 4.7239756213 -0.9619874110 -4.5655175126 H 5.4680121414 -1.5823814354 -4.7368417889 H 3.9639918288 -1.4782479570 -4.2293251828 O 4.2960845008 1.4563271063 -5.6869984723 H 3.8964990796 0.8111192023 -6.3113311050 H 3.9741667089 2.3532738733 -5.9054654707 O 5.5026344907 0.2791792920 -2.1043323194 H 6.2381082370 0.3842258271 -1.4579332238 H 4.6523297882 0.0697861047 -1.6489597227 N -11.7302305446 0.3667317562 25.5944276945 H -12.5508656753 0.1547416505 25.0217554027 H -10.9393857625 0.6074981040 24.9775667122 H -11.4389608310 -0.4291234165 26.2049116559 23 # ORCA AIMD Position Step 1917, t=1917.00 fs, E_Pot=-756.30323547 Hartree Al 4.8178793315 0.8974145394 -3.8404997034 O 4.9519700526 2.7700253316 -3.3409979385 H 5.6809653809 3.4289809591 -3.2897639084 H 4.2514011751 3.0449102780 -2.7136988862 O 6.6877211743 0.9447126592 -4.4826678009 H 6.8701596251 1.2359935726 -5.4074168476 H 7.5374967807 0.7080112233 -4.0666811042 O 3.3189541050 0.6895314101 -2.9958665316 H 2.3941020804 0.8313331590 -3.2396892979 H -12.0464863137 1.2110956980 26.1593926866 O 4.7310707602 -0.9614779096 -4.5667661212 H 5.4753818751 -1.5828657563 -4.7464173896 H 3.9698722549 -1.4783364008 -4.2309821811 O 4.3013534480 1.4578964711 -5.6894462306 H 3.8976118249 0.8082355460 -6.3061397227 H 3.9764430479 2.3532586081 -5.9111868451 O 5.5066103098 0.2791540236 -2.1101766812 H 6.2406102235 0.3814370502 -1.4711837484 H 4.6543307195 0.0653295178 -1.6586814642 N -11.7159263781 0.3670962793 25.6052765115 H -12.5414162560 0.1449620870 25.0452116449 H -10.9140329819 0.6005344000 24.9886956003 H -11.4187856957 -0.4281457600 26.2288673426 23 # ORCA AIMD Position Step 1918, t=1918.00 fs, E_Pot=-756.30266231 Hartree Al 4.8239526640 0.8966425940 -3.8438040437 O 4.9580412300 2.7696760813 -3.3422415453 H 5.6882632994 3.4346265696 -3.2961044253 H 4.2590757299 3.0498512852 -2.7255623434 O 6.6948271074 0.9459880160 -4.4874666164 H 6.8810000166 1.2325092716 -5.4065481933 H 7.5478890067 0.7037457858 -4.0758156948 O 3.3222943240 0.6891596699 -2.9982160338 H 2.4011458929 0.8433078165 -3.2411488899 H -12.0544094275 1.2091531172 26.1745649052 O 4.7384491911 -0.9608680321 -4.5681365443 H 5.4808466475 -1.5828650809 -4.7558549009 H 3.9742477334 -1.4796321188 -4.2315613712 O 4.3068789510 1.4593414006 -5.6917014132 H 3.8983712284 0.8058099512 -6.3015001075 H 3.9772544235 2.3548002601 -5.9179019409 O 5.5108977364 0.2790303348 -2.1161394257 H 6.2423929136 0.3784144495 -1.4840142187 H 4.6552200687 0.0614938534 -1.6663534526 N -11.7014953676 0.3679088724 25.6167488019 H -12.5356855329 0.1284155241 25.0631611504 H -10.8889827646 0.5957511769 24.9993335793 H -11.4026155389 -0.4234006396 26.2486569697 23 # ORCA AIMD Position Step 1919, t=1919.00 fs, E_Pot=-756.30269800 Hartree Al 4.8300642471 0.8957363109 -3.8470572449 O 4.9645383546 2.7695681543 -3.3437249685 H 5.6939075542 3.4381357108 -3.3029672129 H 4.2625003368 3.0556965852 -2.7343405746 O 6.7017909117 0.9473710457 -4.4924343265 H 6.8927816664 1.2292349485 -5.4069637862 H 7.5595323965 0.6987117379 -4.0834229603 O 3.3255749202 0.6888185833 -3.0006662511 H 2.4051136479 0.8552034815 -3.2426417481 H -12.0534293818 1.2006772840 26.1849852074 O 4.7460412254 -0.9602166927 -4.5696048915 H 5.4842463073 -1.5822573579 -4.7650716949 H 3.9783671929 -1.4813270935 -4.2316102797 O 4.3126331752 1.4607171056 -5.6937889328 H 3.8988306107 0.8039006802 -6.2974269909 H 3.9770513656 2.3568298649 -5.9252566575 O 5.5152978874 0.2787694735 -2.1223234234 H 6.2456389236 0.3754204015 -1.4943343103 H 4.6560650292 0.0586186032 -1.6723934255 N -11.6870448515 0.3691475620 25.6288207039 H -12.5307715603 0.1058311530 25.0765394064 H -10.8669050834 0.5931927279 25.0109213240 H -11.3905918810 -0.4142754333 26.2637789949 23 # ORCA AIMD Position Step 1920, t=1920.00 fs, E_Pot=-756.30315027 Hartree Al 4.8362003645 0.8947082508 -3.8502513104 O 4.9715069778 2.7697232209 -3.3454636519 H 5.6974089387 3.4390211737 -3.3103465788 H 4.2614929012 3.0625063848 -2.7398286020 O 6.7087239926 0.9487896693 -4.4974002589 H 6.9055596595 1.2269023104 -5.4107920614 H 7.5705386592 0.6933365341 -4.0900253423 O 3.3287930215 0.6885105698 -3.0032427130 H 2.4065008991 0.8669103927 -3.2440309324 H -12.0435039197 1.1870701801 26.1907723006 O 4.7537129948 -0.9595648620 -4.5711284519 H 5.4861306879 -1.5814390042 -4.7741596275 H 3.9836891784 -1.4824015118 -4.2317769342 O 4.3185645513 1.4620993322 -5.6957522386 H 3.8991396459 0.8026216982 -6.2938195931 H 3.9764932185 2.3578849351 -5.9327149348 O 5.5196526877 0.2783346642 -2.1287608368 H 6.2516732097 0.3726138534 -1.5008872335 H 4.6581067127 0.0571048216 -1.6774035022 N -11.6727985635 0.3706732216 25.6411919133 H -12.5225045672 0.0789314163 25.0873772392 H -10.8496830156 0.5928390574 25.0243587600 H -11.3819350970 -0.4019413554 26.2752002269 23 # ORCA AIMD Position Step 1921, t=1921.00 fs, E_Pot=-756.30338839 Hartree Al 4.8423437390 0.8935750064 -3.8533779500 O 4.9787867976 2.7701412731 -3.3473700642 H 5.6994160957 3.4379027712 -3.3181272798 H 4.2579417213 3.0695268649 -2.7435572015 O 6.7157458997 0.9501999034 -4.5022882372 H 6.9191126258 1.2257429126 -5.4185626988 H 7.5790899609 0.6880816805 -4.0961706252 O 3.3318726431 0.6882537227 -3.0059859419 H 2.4069617088 0.8780755160 -3.2449113093 H -12.0262055217 1.1720604899 26.1936567292 O 4.7613268419 -0.9589187189 -4.5726673567 H 5.4875158859 -1.5811247424 -4.7833458735 H 3.9911887263 -1.4820990904 -4.2325106934 O 4.3246172959 1.4635432532 -5.6976392603 H 3.8995093259 0.8020779750 -6.2905121524 H 3.9761870483 2.3568361457 -5.9397431257 O 5.5239303407 0.2777066541 -2.1353887714 H 6.2601417288 0.3699537819 -1.5039460551 H 4.6622393516 0.0572525629 -1.6818697947 N -11.6589839465 0.3722439327 25.6534101472 H -12.5072305888 0.0499227034 25.0976985427 H -10.8379130259 0.5947118217 25.0397341188 H -11.3750936630 -0.3889898125 26.2851143674 23 # ORCA AIMD Position Step 1922, t=1922.00 fs, E_Pot=-756.30319735 Hartree Al 4.8484801542 0.8923563498 -3.8564317049 O 4.9860954975 2.7707892478 -3.3493090967 H 5.7014560510 3.4362812078 -3.3261380932 H 4.2548114261 3.0755987736 -2.7478858167 O 6.7229471862 0.9516053678 -4.5071578937 H 6.9328868158 1.2254129426 -5.4289254263 H 7.5841724085 0.6832221299 -4.1021251485 O 3.3347241952 0.6880715128 -3.0089379953 H 2.4083633267 0.8882759374 -3.2448521618 H -12.0045014396 1.1610866285 26.1966196895 O 4.7687996402 -0.9582527230 -4.5742029751 H 5.4894417387 -1.5819937574 -4.7928973895 H 4.0009648006 -1.4802199768 -4.2338847519 O 4.3307517703 1.4650587414 -5.6994893688 H 3.9001552018 0.8022821580 -6.2873406101 H 3.9764854352 2.3533749861 -5.9459629617 O 5.5282357298 0.2768873112 -2.1420747552 H 6.2691944354 0.3672342581 -1.5051673532 H 4.6687092830 0.0591594748 -1.6859793674 N -11.6457395849 0.3735387881 25.6650072043 H -12.4829877824 0.0209764814 25.1088006068 H -10.8307443222 0.5988956776 25.0562557082 H -11.3680623949 -0.3786538854 26.2963454348 23 # ORCA AIMD Position Step 1923, t=1923.00 fs, E_Pot=-756.30324838 Hartree Al 4.8545951846 0.8910724101 -3.8594092145 O 4.9931650184 2.7716053937 -3.3511721902 H 5.7052495925 3.4359005415 -3.3342083590 H 4.2546882263 3.0797601030 -2.7547654450 O 6.7303562911 0.9530517692 -4.5121706196 H 6.9461410393 1.2252283047 -5.4393921551 H 7.5859890879 0.6787048524 -4.1076901109 O 3.3373069161 0.6879824897 -3.0121335625 H 2.4119186200 0.8971990311 -3.2436074209 H -11.9818132962 1.1594033007 26.2026773041 O 4.7761414655 -0.9575280763 -4.5757508550 H 5.4924926887 -1.5843064110 -4.8029724920 H 4.0121400666 -1.4772069266 -4.2355474994 O 4.3369562847 1.4666025951 -5.7013238684 H 3.9012441476 0.8030882210 -6.2842191099 H 3.9773795911 2.3482188156 -5.9512367537 O 5.5327529248 0.2758926283 -2.1486775545 H 6.2765471710 0.3642246667 -1.5066930623 H 4.6769896855 0.0626963128 -1.6895730661 N -11.6330819789 0.3742215573 25.6756859247 H -12.4500337741 -0.0061879374 25.1208947320 H -10.8261085940 0.6054900504 25.0724509970 H -11.3589713694 -0.3733357952 26.3111564850 23 # ORCA AIMD Position Step 1924, t=1924.00 fs, E_Pot=-756.30397676 Hartree Al 4.8606724909 0.8897431873 -3.8623078640 O 4.9998577052 2.7725270022 -3.3529233499 H 5.7117956091 3.4378779894 -3.3421996909 H 4.2587685346 3.0816775794 -2.7649386217 O 6.7379259694 0.9546011561 -4.5175038759 H 6.9582126106 1.2245447493 -5.4475893352 H 7.5858258315 0.6741679731 -4.1122575115 O 3.3396617334 0.6879905953 -3.0155884913 H 2.4176073807 0.9047885358 -3.2412488020 H -11.9606665417 1.1693497814 26.2130867917 O 4.7834447390 -0.9567168738 -4.5773569154 H 5.4965590903 -1.5877176595 -4.8135156163 H 4.0231937723 -1.4739462965 -4.2368648049 O 4.3432408478 1.4680938977 -5.7031440779 H 3.9028720973 0.8041911199 -6.2811694138 H 3.9785652372 2.3428503526 -5.9556301720 O 5.5376536048 0.2747416464 -2.1550995575 H 6.2806469499 0.3608092375 -1.5101575111 H 4.6860022842 0.0675712791 -1.6922727316 N -11.6209301957 0.3740763888 25.6854940618 H -12.4108836976 -0.0306059793 25.1330098892 H -10.8213043857 0.6144995211 25.0865890103 H -11.3466203906 -0.3733441559 26.3301677916 23 # ORCA AIMD Position Step 1925, t=1925.00 fs, E_Pot=-756.30458622 Hartree Al 4.8666907612 0.8883877046 -3.8651250310 O 5.0062272242 2.7735166323 -3.3546128987 H 5.7207784535 3.4421280683 -3.3500132261 H 4.2664469642 3.0818153978 -2.7776919217 O 6.7455498204 0.9563048384 -4.5232697454 H 6.9687643601 1.2230443214 -5.4522722399 H 7.5855054659 0.6690788195 -4.1150525309 O 3.3419090581 0.6880813398 -3.0192999256 H 2.4242091309 0.9112907280 -3.2381304588 H -11.9418450979 1.1886053045 26.2262288733 O 4.7908347471 -0.9558205616 -4.5790780288 H 5.5009446412 -1.5913932386 -4.8242763834 H 4.0325971643 -1.4713543747 -4.2371918031 O 4.3496235967 1.4694472256 -5.7049393007 H 3.9050583913 0.8051848912 -6.2782982758 H 3.9796323871 2.3389280865 -5.9592914156 O 5.5430261345 0.2734458633 -2.1613100776 H 6.2813645282 0.3570537481 -1.5160761944 H 4.6945079741 0.0734558019 -1.6937098971 N -11.6091201465 0.3731381427 25.6948580000 H -12.3698300606 -0.0522394437 25.1431885135 H -10.8139891087 0.6256548678 25.0973955262 H -11.3307007454 -0.3766072076 26.3520334571 23 # ORCA AIMD Position Step 1926, t=1926.00 fs, E_Pot=-756.30423789 Hartree Al 4.8726315431 0.8870232802 -3.8678608762 O 5.0125032473 2.7745644176 -3.3563672839 H 5.7306853414 3.4474397489 -3.3575579114 H 4.2755260400 3.0813354813 -2.7910848801 O 6.7531152030 0.9581771401 -4.5294617924 H 6.9779231843 1.2208707302 -5.4538322505 H 7.5865118644 0.6630268872 -4.1155533475 O 3.3442112604 0.6882282519 -3.0232533148 H 2.4298516750 0.9171414039 -3.2347561781 H -11.9248516049 1.2113845226 26.2384738604 O 4.7984015614 -0.9548758922 -4.5809559903 H 5.5048032779 -1.5943915546 -4.8349221582 H 4.0395613063 -1.4698877061 -4.2362063096 O 4.3561148924 1.4706121876 -5.7067025783 H 3.9077906061 0.8056823428 -6.2757470435 H 3.9803491617 2.3375502291 -5.9622715741 O 5.5488380886 0.2720011619 -2.1673446770 H 6.2801390697 0.3532060562 -1.5236878821 H 4.7016115599 0.0801110202 -1.6938059908 N -11.5973864085 0.3716785815 25.7043838868 H -12.3317947726 -0.0717684993 25.1491173504 H -10.8031498610 0.6382398062 25.1047316426 H -11.3115800187 -0.3797167279 26.3741878440 23 # ORCA AIMD Position Step 1927, t=1927.00 fs, E_Pot=-756.30333261 Hartree Al 4.8784841795 0.8856648723 -3.8705206743 O 5.0189932930 2.7756688104 -3.3583452247 H 5.7395860820 3.4521863841 -3.3647393090 H 4.2830840304 3.0817087402 -2.8026998384 O 6.7605545425 0.9601848115 -4.5359462254 H 6.9862720946 1.2185664990 -5.4541534508 H 7.5892776915 0.6559702254 -4.1138440418 O 3.3467112388 0.6884057779 -3.0274383731 H 2.4329756474 0.9227524971 -3.2315399048 H -11.9089654470 1.2313208714 26.2461015885 O 4.8061541699 -0.9539465523 -4.5829976294 H 5.5075608721 -1.5960499834 -4.8452024286 H 4.0444317157 -1.4692761017 -4.2340867414 O 4.3627070782 1.4715975470 -5.7084441243 H 3.9110691395 0.8054409014 -6.2736144069 H 3.9808549572 2.3387585685 -5.9644067614 O 5.5549514170 0.2703863641 -2.1732768695 H 6.2794738576 0.3496200302 -1.5313264098 H 4.7070919524 0.0874732347 -1.6929258649 N -11.5854071459 0.3700529536 25.7145510041 H -12.3005334056 -0.0898665658 25.1492505008 H -10.7894389349 0.6510736443 25.1097635032 H -11.2899112304 -0.3793925051 26.3940258142 23 # ORCA AIMD Position Step 1928, t=1928.00 fs, E_Pot=-756.30282699 Hartree Al 4.8842428996 0.8843269911 -3.8731144378 O 5.0259308561 2.7768242919 -3.3606660822 H 5.7460410167 3.4551577805 -3.3714595598 H 4.2869435634 3.0840656068 -2.8107734582 O 6.7678627725 0.9622542222 -4.5425006202 H 6.9946677894 1.2168507597 -5.4558583340 H 7.5930396141 0.6483340015 -4.1107176103 O 3.3494736684 0.6886046896 -3.0318586673 H 2.4332337710 0.9282569670 -3.2286227564 H -11.8939521648 1.2437312704 26.2467318343 O 4.8140122551 -0.9530999206 -4.5851721211 H 5.5091909646 -1.5962321007 -4.8550517720 H 4.0484924216 -1.4686518257 -4.2314386367 O 4.3693693297 1.4724629990 -5.7101927004 H 3.9149498040 0.8044519269 -6.2719085985 H 3.9816593025 2.3415696263 -5.9653316141 O 5.5611859682 0.2685717527 -2.1791653114 H 6.2819132658 0.3466383047 -1.5372394623 H 4.7113899525 0.0956245698 -1.6918253233 N -11.5729308780 0.3685313332 25.7254918661 H -12.2771017828 -0.1062295524 25.1439420292 H -10.7746537936 0.6627006328 25.1144680816 H -11.2663146192 -0.3735604759 26.4098158463 23 # ORCA AIMD Position Step 1929, t=1929.00 fs, E_Pot=-756.30297577 Hartree Al 4.8899035407 0.8830253519 -3.8756515404 O 5.0333492715 2.7780224764 -3.3633460993 H 5.7496813395 3.4560960204 -3.3776404367 H 4.2869717235 3.0886213247 -2.8151452456 O 6.7750769201 0.9643014114 -4.5489008268 H 7.0039186241 1.2162737554 -5.4610755971 H 7.5963452241 0.6408571570 -4.1074340019 O 3.3524666983 0.6888372609 -3.0365298560 H 2.4317063060 0.9334219142 -3.2258491217 H -11.8802660636 1.2465902572 26.2398405280 O 4.8218372238 -0.9523787803 -4.5874252604 H 5.5102413707 -1.5953615971 -4.8646214815 H 4.0533088374 -1.4669931711 -4.2290054494 O 4.3760554721 1.4732858271 -5.7119844236 H 3.9195261450 0.8029229955 -6.2705616997 H 3.9834165512 2.3445084201 -5.9646333955 O 5.5674067907 0.2665343080 -2.1849965203 H 6.2887882504 0.3444573076 -1.5406285137 H 4.7153661004 0.1047057980 -1.6914349442 N -11.5598698388 0.3672189898 25.7369525664 H -12.2597619144 -0.1193085593 25.1356520599 H -10.7607706190 0.6717414177 25.1208195332 H -11.2411880119 -0.3618314846 26.4211714115 23 # ORCA AIMD Position Step 1930, t=1930.00 fs, E_Pot=-756.30320941 Hartree Al 4.8954647655 0.8817782067 -3.8781432268 O 5.0410577611 2.7792481613 -3.3662902605 H 5.7513555008 3.4558314821 -3.3832524161 H 4.2852743345 3.0945853240 -2.8173407491 O 6.7822430988 0.9662714176 -4.5550227824 H 7.0144450701 1.2168986360 -5.4702483797 H 7.5978827943 0.6342788734 -4.1052620988 O 3.3555961175 0.6891278767 -3.0414668340 H 2.4302764662 0.9377908035 -3.2229263932 H -11.8690470860 1.2407953195 26.2267676882 O 4.8294880282 -0.9517843113 -4.5897017095 H 5.5115931049 -1.5942120496 -4.8742097741 H 4.0600348340 -1.4636021973 -4.2273583973 O 4.3827214257 1.4741217469 -5.7138467868 H 3.9248998306 0.8012138960 -6.2694666476 H 3.9866355504 2.3462855303 -5.9620410551 O 5.5735913399 0.2642689931 -2.1906644733 H 6.2995255292 0.3430567835 -1.5422317200 H 4.7198779169 0.1148011768 -1.6925324193 N -11.5462806281 0.3660657588 25.7483963223 H -12.2452587131 -0.1270214200 25.1280290750 H -10.7491188320 0.6772339100 25.1301091294 H -11.2146095015 -0.3455236470 26.4291544641 23 # ORCA AIMD Position Step 1931, t=1931.00 fs, E_Pot=-756.30301772 Hartree Al 4.9009259014 0.8806042308 -3.8806013966 O 5.0487442796 2.7804708665 -3.3693519159 H 5.7527750780 3.4559522114 -3.3883267873 H 4.2849983056 3.1006512025 -2.8196417681 O 6.7893871085 0.9681625207 -4.5608955250 H 7.0261356006 1.2182311761 -5.4817957142 H 7.5971786571 0.6290391165 -4.1050418577 O 3.3587725031 0.6895007137 -3.0466796643 H 2.4307431853 0.9409078951 -3.2196122773 H -11.8620158534 1.2299848395 26.2104260273 O 4.8368827497 -0.9512785663 -4.5919714872 H 5.5140683574 -1.5935413384 -4.8841058820 H 4.0689175797 -1.4584328011 -4.2266625811 O 4.3893483416 1.4749785288 -5.7157858227 H 3.9311215335 0.7997087153 -6.2685617315 H 3.9914432457 2.3463623464 -5.9575719932 O 5.5798325135 0.2617903084 -2.1960118715 H 6.3120532179 0.3422420314 -1.5439662496 H 4.7253949381 0.1258590865 -1.6955024576 N -11.5322770344 0.3649162021 25.7591798789 H -12.2304886947 -0.1278899594 25.1244889087 H -10.7398613934 0.6788898531 25.1425352261 H -11.1863410583 -0.3273016038 26.4360489130 23 # ORCA AIMD Position Step 1932, t=1932.00 fs, E_Pot=-756.30268546 Hartree Al 4.9062888436 0.8795201226 -3.8830392084 O 5.0561283532 2.7816505110 -3.3724068531 H 5.7557314594 3.4580699488 -3.3929475549 H 4.2887540505 3.1056687027 -2.8239391220 O 6.7964926583 0.9700224063 -4.5666674734 H 7.0385042678 1.2194721691 -5.4929558060 H 7.5948633093 0.6251066624 -4.1069401185 O 3.3619689697 0.6899654562 -3.0521692216 H 2.4339668905 0.9425604992 -3.2158519904 H -11.8611375864 1.2195138863 26.1945292538 O 4.8440340730 -0.9508033941 -4.5942452698 H 5.5180364939 -1.5937263881 -4.8944318430 H 4.0792053616 -1.4521460323 -4.2266163408 O 4.3959557803 1.4758119250 -5.7177807794 H 3.9381330340 0.7986912006 -6.2679022494 H 3.9975005834 2.3451499099 -5.9515564132 O 5.5862799360 0.2591246570 -2.2009041139 H 6.3239579026 0.3417598924 -1.5479161523 H 4.7318319669 0.1376940980 -1.7002358067 N -11.5179586407 0.3635648707 25.7687458245 H -12.2135228747 -0.1217872200 25.1271857262 H -10.7319145726 0.6771902467 25.1571445921 H -11.1560695139 -0.3102728454 26.4446179750 23 # ORCA AIMD Position Step 1933, t=1933.00 fs, E_Pot=-756.30287421 Hartree Al 4.9115597128 0.8785404598 -3.8854708070 O 5.0630828823 2.7827638262 -3.3754007384 H 5.7611742182 3.4629318304 -3.3972192828 H 4.2975627433 3.1091064866 -2.8309913391 O 6.8034937381 0.9719210442 -4.5725173054 H 7.0509895014 1.2198979662 -5.5011300772 H 7.5924537698 0.6220230075 -4.1104959157 O 3.3652443357 0.6905090752 -3.0579216531 H 2.4394480246 0.9429037779 -3.2118273857 H -11.8678069680 1.2142008347 26.1822975966 O 4.8510390840 -0.9503042823 -4.5965717207 H 5.5232412615 -1.5945950495 -4.9050414185 H 4.0894506491 -1.4459018102 -4.2265855407 O 4.4025950878 1.4765421124 -5.7197869110 H 3.9457440015 0.7982834357 -6.2676898889 H 4.0041031826 2.3438034610 -5.9445510119 O 5.5930627222 0.2563024204 -2.2052858971 H 6.3335897931 0.3414167499 -1.5553700492 H 4.7386286656 0.1500181321 -1.7061965519 N -11.5033827470 0.3618559042 25.7768159397 H -12.1940644565 -0.1102213034 25.1364780275 H -10.7232370878 0.6733110675 25.1720758211 H -11.1239252332 -0.2967583756 26.4569470728 23 # ORCA AIMD Position Step 1934, t=1934.00 fs, E_Pot=-756.30339046 Hartree Al 4.9167395454 0.8776752128 -3.8879098881 O 5.0696851562 2.7838227041 -3.3783641495 H 5.7687359127 3.4699530141 -3.4012409432 H 4.3104634068 3.1112328756 -2.8401707962 O 6.8102895433 0.9739193487 -4.5785636240 H 7.0632304224 1.2191624874 -5.5050111119 H 7.5918121388 0.6190908516 -4.1148725846 O 3.3687267302 0.6911003682 -3.0639126675 H 2.4456240354 0.9423896003 -3.2078548286 H -11.8817263958 1.2156433615 26.1751349071 O 4.8580289203 -0.9497515286 -4.5990147485 H 5.5288949762 -1.5955187355 -4.9155479672 H 4.0981572739 -1.4409086032 -4.2259011639 O 4.4093287140 1.4770868285 -5.7217475462 H 3.9536586466 0.7984678081 -6.2682340596 H 4.0104319349 2.3436742533 -5.9371646293 O 5.6002326771 0.2533497542 -2.2092000745 H 6.3406943497 0.3411576549 -1.5662906854 H 4.7449643051 0.1625231457 -1.7126102762 N -11.4885651407 0.3598212688 25.7835262193 H -12.1735348685 -0.0962760112 25.1507769643 H -10.7114875748 0.6688602978 25.1851100158 H -11.0909952229 -0.2873215443 26.4734055418 23 # ORCA AIMD Position Step 1935, t=1935.00 fs, E_Pot=-756.30326979 Hartree Al 4.9218313732 0.8769311212 -3.8903700287 O 5.0761820394 2.7848643417 -3.3814002968 H 5.7770023273 3.4774612847 -3.4050957802 H 4.3248217046 3.1130152593 -2.8496884110 O 6.8167914410 0.9760353432 -4.5848018142 H 7.0752142281 1.2174312417 -5.5050906051 H 7.5942523954 0.6157788952 -4.1193830837 O 3.3725636791 0.6917010224 -3.0701115818 H 2.4505647665 0.9415793415 -3.2042765411 H -11.9003115042 1.2212544755 26.1723039400 O 4.8650954486 -0.9491485293 -4.6016207884 H 5.5341151806 -1.5957999619 -4.9254940073 H 4.1045472780 -1.4379118568 -4.2242338788 O 4.4162064866 1.4774021936 -5.7236118101 H 3.9615329924 0.7991542690 -6.2698846131 H 4.0158934053 2.3455974190 -5.9298722589 O 5.6077336272 0.2502839687 -2.2127751867 H 6.3465011970 0.3410909790 -1.5792808982 H 4.7501797171 0.1749262688 -1.7187456293 N -11.4734668481 0.3577514196 25.7893762350 H -12.1547093293 -0.0841208431 25.1669124766 H -10.6950684434 0.6653797631 25.1945380248 H -11.0593581336 -0.2807797997 26.4924856187 23 # ORCA AIMD Position Step 1936, t=1936.00 fs, E_Pot=-756.30238365 Hartree Al 4.9268434933 0.8763108467 -3.8928673719 O 5.0828816424 2.7859249151 -3.3846430247 H 5.7843505343 3.4835342549 -3.4088680452 H 4.3373294594 3.1157211641 -2.8573013617 O 6.8229669729 0.9782320819 -4.5910963619 H 7.0872860874 1.2153206955 -5.5034973043 H 7.5999471501 0.6120025624 -4.1238644612 O 3.3768575254 0.6922837605 -3.0764957609 H 2.4530225055 0.9408578726 -3.2012919380 H -11.9194522364 1.2261283698 26.1718800627 O 4.8722459726 -0.9485286491 -4.6043949122 H 5.5383056872 -1.5950136141 -4.9345487471 H 4.1090085821 -1.4368805071 -4.2218150209 O 4.4232504960 1.4775067640 -5.7253512144 H 3.9690810117 0.8003028572 -6.2729147971 H 4.0203672284 2.3493957388 -5.9228850705 O 5.6154208040 0.2471095914 -2.2161830970 H 6.3532067470 0.3414529093 -1.5920923204 H 4.7541143694 0.1870323778 -1.7241445481 N -11.4579856963 0.3560837242 25.7949735627 H -12.1405566131 -0.0779483977 25.1812984450 H -10.6740133204 0.6638361171 25.1998894890 H -11.0314944981 -0.2750804158 26.5116238627 23 # ORCA AIMD Position Step 1937, t=1937.00 fs, E_Pot=-756.30167850 Hartree Al 4.9317930958 0.8758148933 -3.8954203617 O 5.0900021118 2.7870285942 -3.3881872047 H 5.7897672120 3.4868349278 -3.4126584529 H 4.3455968711 3.1202394369 -2.8614232916 O 6.8288543292 0.9804282981 -4.5972299212 H 7.0999690872 1.2136641732 -5.5031479051 H 7.6078687020 0.6081911193 -4.1287583011 O 3.3816158935 0.6928444030 -3.0830539881 H 2.4531446029 0.9402369726 -3.1988930434 H -11.9349362433 1.2257276088 26.1719866288 O 4.8793979739 -0.9479366373 -4.6072974905 H 5.5414037664 -1.5932160516 -4.9426383431 H 4.1129336389 -1.4370999643 -4.2193702827 O 4.4304495901 1.4774738164 -5.7269650339 H 3.9761578476 0.8020171280 -6.2774284303 H 4.0242171330 2.3539046775 -5.9161662700 O 5.6231203647 0.2438248876 -2.2195737701 H 6.3628990680 0.3424958866 -1.6025756686 H 4.7572605616 0.1987245362 -1.7287087548 N -11.4420297496 0.3552009915 25.8007217056 H -12.1324015000 -0.0805551758 25.1917111757 H -10.6501613885 0.6643917841 25.2020716800 H -11.0094883286 -0.2683787880 26.5283935445 23 # ORCA AIMD Position Step 1938, t=1938.00 fs, E_Pot=-756.30168625 Hartree Al 4.9366982726 0.8754431403 -3.8980467309 O 5.0975499226 2.7881913810 -3.3920263039 H 5.7933363592 3.4871373436 -3.4165906093 H 4.3494904029 3.1264692463 -2.8620580452 O 6.8345426946 0.9825348401 -4.6030041441 H 7.1135929103 1.2131434430 -5.5063631865 H 7.6163611165 0.6050512087 -4.1347968124 O 3.3867520841 0.6934016189 -3.0897798756 H 2.4524496689 0.9393604702 -3.1969139969 H -11.9435710457 1.2175205584 26.1714956494 O 4.8864154262 -0.9474035536 -4.6102614676 H 5.5438851513 -1.5909343093 -4.9499566790 H 4.1180238263 -1.4376017527 -4.2177895941 O 4.4377652921 1.4773953143 -5.7284736392 H 3.9827864506 0.8045564269 -6.2833202887 H 4.0280541989 2.3575287364 -5.9095682370 O 5.6307134282 0.2404349510 -2.2230103456 H 6.3763225562 0.3443396726 -1.6097073735 H 4.7605705709 0.2099128855 -1.7325935684 N -11.4256458898 0.3552783275 25.8066430611 H -12.1285050100 -0.0923192344 25.1985877512 H -10.6264776429 0.6665673957 25.2028590327 H -10.9944606584 -0.2597251241 26.5413712186 23 # ORCA AIMD Position Step 1939, t=1939.00 fs, E_Pot=-756.30200206 Hartree Al 4.9415761469 0.8751957517 -3.9007603791 O 5.1053134804 2.7894190174 -3.3960499611 H 5.7962277706 3.4853605525 -3.4207991891 H 4.3511570000 3.1332958318 -2.8608110657 O 6.8401419735 0.9844957478 -4.6083418571 H 7.1279226863 1.2139751806 -5.5136371674 H 7.6239121823 0.6032089911 -4.1425523144 O 3.3921338876 0.6939830912 -3.0966611141 H 2.4529895720 0.9377322110 -3.1951636408 H -11.9437926413 1.2015068385 26.1702113369 O 4.8931657664 -0.9469318405 -4.6132208643 H 5.5465409891 -1.5889416513 -4.9568626473 H 4.1255278793 -1.4376444478 -4.2177462089 O 4.4451482223 1.4773412151 -5.7299065040 H 3.9891264005 0.8082528137 -6.2903114311 H 4.0324201039 2.3589662283 -5.9029768614 O 5.6381893186 0.2369622286 -2.2264487113 H 6.3922861315 0.3468674642 -1.6140587785 H 4.7651232611 0.2204882109 -1.7360182779 N -11.4090498049 0.3562515779 25.8124251549 H -12.1246086207 -0.1114370798 25.2045266117 H -10.6059117027 0.6696443009 25.2040958668 H -10.9863071153 -0.2493118887 26.5505496276 23 # ORCA AIMD Position Step 1940, t=1940.00 fs, E_Pot=-756.30214134 Hartree Al 4.9464425832 0.8750724761 -3.9035716666 O 5.1129746103 2.7906964661 -3.4001038261 H 5.8002612311 3.4831609383 -3.4254107798 H 4.3537402348 3.1391776138 -2.8599794143 O 6.8457531217 0.9863117790 -4.6133279812 H 7.1420579010 1.2158498476 -5.5233786839 H 7.6297747700 0.6029098668 -4.1520880276 O 3.3976544919 0.6946095925 -3.1036779830 H 2.4563096108 0.9349900139 -3.1935378510 H -11.9359709830 1.1802234020 26.1688361035 O 4.8995792532 -0.9464972851 -4.6161405484 H 5.5501064330 -1.5878921269 -4.9636972849 H 4.1357231310 -1.4370466263 -4.2194251352 O 4.4525614976 1.4773328988 -5.7312911427 H 3.9954018695 0.8133698059 -6.2980485184 H 4.0375380222 2.3577757434 -5.8963979720 O 5.6456381508 0.2334437959 -2.2297785830 H 6.4082239596 0.3497639612 -1.6173410937 H 4.7717486622 0.2303066154 -1.7390824491 N -11.3925248232 0.3578636686 25.8175935841 H -12.1158752330 -0.1350319832 25.2126305013 H -10.5904214387 0.6730319457 25.2070489025 H -10.9837245481 -0.2383862208 26.5573216940 23 # ORCA AIMD Position Step 1941, t=1941.00 fs, E_Pot=-756.30212831 Hartree Al 4.9513130803 0.8750717133 -3.9064883598 O 5.1202627382 2.7919935232 -3.4040633809 H 5.8070989006 3.4821233585 -3.4305167084 H 4.3598065278 3.1428842069 -2.8614352994 O 6.8514387677 0.9880333907 -4.6181596149 H 7.1547188385 1.2181748856 -5.5328603093 H 7.6342043357 0.6039020397 -4.1628527144 O 3.4032844980 0.6952844744 -3.1108065259 H 2.4627204170 0.9310883615 -3.1920634952 H -11.9224191269 1.1583674466 26.1688062932 O 4.9056826075 -0.9460638834 -4.6190342358 H 5.5549165315 -1.5879882202 -4.9706037320 H 4.1477934468 -1.4362770755 -4.2224459302 O 4.4599966736 1.4773398570 -5.7326454936 H 4.0018136278 0.8199625767 -6.3062281740 H 4.0432201075 2.3545692592 -5.8899637516 O 5.6531907193 0.2299202163 -2.2328951605 H 6.4214763615 0.3526669588 -1.6214030491 H 4.7807841539 0.2391985304 -1.7416645700 N -11.3762972075 0.3597255810 25.8216906920 H -12.0986880985 -0.1602713138 25.2250547870 H -10.5804284365 0.6764907717 25.2120492142 H -10.9845336110 -0.2288302302 26.5640157165 23 # ORCA AIMD Position Step 1942, t=1942.00 fs, E_Pot=-756.30237666 Hartree Al 4.9562034868 0.8751897257 -3.9095165049 O 5.1270727839 2.7932893894 -3.4078811054 H 5.8173894114 3.4828896422 -3.4361432155 H 4.3703248528 3.1439831742 -2.8658982156 O 6.8572050913 0.9897322686 -4.6230465441 H 7.1647185433 1.2204306364 -5.5396459092 H 7.6382713598 0.6055314857 -4.1738301986 O 3.4090827795 0.6959912963 -3.1180193806 H 2.4711143418 0.9263350065 -3.1908804080 H -11.9067983482 1.1416721609 26.1718554451 O 4.9115880086 -0.9456017201 -4.6219600178 H 5.5607747906 -1.5888658675 -4.9774476158 H 4.1601393339 -1.4362738024 -4.2260122625 O 4.4674724591 1.4772994135 -5.7339756026 H 4.0084715450 0.8277991161 -6.3146860767 H 4.0489606109 2.3507729408 -5.8838743555 O 5.6609486724 0.2264250125 -2.2357552531 H 6.4304519102 0.3553327986 -1.6273463070 H 4.7920237238 0.2469814975 -1.7434225118 N -11.3604796632 0.3613850595 25.8244276825 H -12.0715528401 -0.1850471229 25.2423426255 H -10.5747024229 0.6802060759 25.2184086288 H -10.9862685037 -0.2223848736 26.5729526843 23 # ORCA AIMD Position Step 1943, t=1943.00 fs, E_Pot=-756.30313463 Hartree Al 4.9611221789 0.8754198959 -3.9126588865 O 5.1335065708 2.7945862682 -3.4116009244 H 5.8304045685 3.4847950027 -3.4422346947 H 4.3843381525 3.1429915038 -2.8726922572 O 6.8630077965 0.9914684179 -4.6281219784 H 7.1713459177 1.2224211228 -5.5426323828 H 7.6433504696 0.6070007112 -4.1838735604 O 3.4151645982 0.6967030509 -3.1252895199 H 2.4795400307 0.9212371763 -3.1901626059 H -11.8927025011 1.1348039407 26.1791716141 O 4.9174421129 -0.9451018775 -4.6249944942 H 5.5670953882 -1.5897585172 -4.9838859530 H 4.1710156641 -1.4380363221 -4.2292327221 O 4.4750182794 1.4771510911 -5.7352805149 H 4.0153787816 0.8363872192 -6.3234129444 H 4.0541764493 2.3480553142 -5.8783008822 O 5.6689414793 0.2229774492 -2.2383980531 H 6.4352274744 0.3577462123 -1.6350883091 H 4.8047639081 0.2534833902 -1.7438767748 N -11.3451002012 0.3624446753 25.8258169475 H -12.0353159496 -0.2083249358 25.2633197564 H -10.5706273259 0.6847260393 25.2245890644 H -10.9868042278 -0.2197739686 26.5853493365 23 # ORCA AIMD Position Step 1944, t=1944.00 fs, E_Pot=-756.30386544 Hartree Al 4.9660764082 0.8757528329 -3.9159161561 O 5.1398285133 2.7958938068 -3.4153437260 H 5.8443992020 3.4862479558 -3.4486583215 H 4.3992813681 3.1412367066 -2.8799594189 O 6.8687855698 0.9932586324 -4.6333824848 H 7.1745679323 1.2243824380 -5.5425190267 H 7.6503607299 0.6077559010 -4.1921809378 O 3.4216354282 0.6973942787 -3.1325881788 H 2.4860708343 0.9162864465 -3.1900533667 H -11.8817356878 1.1388013010 26.1903148749 O 4.9233487614 -0.9445869224 -4.6281919663 H 5.5732553469 -1.5898632641 -4.9895542950 H 4.1793899827 -1.4420760413 -4.2315741321 O 4.4826491111 1.4768780443 -5.7365619955 H 4.0224669745 0.8450853731 -6.3324967553 H 4.0585475747 2.3475499621 -5.8732834826 O 5.6771054481 0.2195815957 -2.2409330562 H 6.4375374738 0.3601509834 -1.6433954579 H 4.8181138263 0.2585447808 -1.7425894575 N -11.3301679383 0.3627366299 25.8262509355 H -11.9930274425 -0.2303474573 25.2852657549 H -10.5649820584 0.6907219727 25.2287566206 H -10.9847641368 -0.2201273383 26.6005744293 23 # ORCA AIMD Position Step 1945, t=1945.00 fs, E_Pot=-756.30378125 Hartree Al 4.9710747561 0.8761775152 -3.9192888330 O 5.1463516267 2.7972057729 -3.4192625442 H 5.8574747973 3.4855950852 -3.4552395420 H 4.4120029787 3.1403730995 -2.8853790047 O 6.8744978082 0.9950646961 -4.6386852457 H 7.1749956737 1.2269166956 -5.5415698474 H 7.6592591049 0.6077559415 -4.1986268424 O 3.4285247761 0.6980564699 -3.1398909577 H 2.4898903909 0.9117016004 -3.1906064702 H -11.8728944753 1.1504525641 26.2029305236 O 4.9293198228 -0.9441108165 -4.6315575701 H 5.5789240660 -1.5886802995 -4.9942527876 H 4.1854514034 -1.4480747487 -4.2331335215 O 4.4903492362 1.4765275647 -5.7378355719 H 4.0296938625 0.8533073161 -6.3419989483 H 4.0622527145 2.3493207996 -5.8686833442 O 5.6853102946 0.2162284016 -2.2434991789 H 6.4401223673 0.3629796173 -1.6503900945 H 4.8313036579 0.2620276071 -1.7393451396 N -11.3156726901 0.3624123325 25.8264024875 H -11.9492858558 -0.2525647783 25.3044600957 H -10.5551558643 0.6985797650 25.2296461863 H -10.9794431221 -0.2212688334 26.6164569729 23 # ORCA AIMD Position Step 1946, t=1946.00 fs, E_Pot=-756.30308654 Hartree Al 4.9761308234 0.8766826793 -3.9227792700 O 5.1532878760 2.7984977222 -3.4234698537 H 5.8684333227 3.4819373793 -3.4618107016 H 4.4203724030 3.1416130167 -2.8873285677 O 6.8801451919 0.9968084036 -4.6438071638 H 7.1736045109 1.2307604670 -5.5427060286 H 7.6690542509 0.6074847803 -4.2037867714 O 3.4357578895 0.6987037266 -3.1471807009 H 2.4917868917 0.9073307208 -3.1917960387 H -11.8637593885 1.1641996143 26.2136406560 O 4.9352758767 -0.9437426476 -4.6350469911 H 5.5842412185 -1.5861928829 -4.9980471608 H 4.1904785378 -1.4549638045 -4.2345789154 O 4.4980735047 1.4761992753 -5.7391360641 H 4.0371224535 0.8606793845 -6.3518417874 H 4.0659438921 2.3523933950 -5.8642326563 O 5.6934256564 0.2129057148 -2.2462004578 H 6.4455103951 0.3666582501 -1.6544647676 H 4.8439366425 0.2638086680 -1.7342719887 N -11.3015317152 0.3618435227 25.8269497747 H -11.9088042602 -0.2768415680 25.3172960147 H -10.5403087457 0.7079763381 25.2273625208 H -10.9704705398 -0.2206203130 26.6303432007 23 # ORCA AIMD Position Step 1947, t=1947.00 fs, E_Pot=-756.30259508 Hartree Al 4.9812621955 0.8772577349 -3.9263901104 O 5.1606368885 2.7997413357 -3.4279746618 H 5.8772291879 3.4755235792 -3.4682461816 H 4.4245589975 3.1450985287 -2.8858367275 O 6.8857632746 0.9984103640 -4.6485510397 H 7.1712667581 1.2364246183 -5.5480988962 H 7.6783488357 0.6076876252 -4.2086348450 O 3.4431854209 0.6993649935 -3.1544440794 H 2.4936785202 0.9027742399 -3.1935632020 H -11.8521821470 1.1747361309 26.2193395361 O 4.9410911275 -0.9435404259 -4.6385904852 H 5.5897678418 -1.5828223408 -5.0012417583 H 4.1961331466 -1.4613980658 -4.2367815398 O 4.5057603476 1.4760055927 -5.7405133015 H 4.0449536366 0.8671088179 -6.3617512915 H 4.0704700661 2.3553093065 -5.8596479106 O 5.7013941935 0.2096144545 -2.2490440188 H 6.4547186966 0.3713562947 -1.6552371116 H 4.8560866531 0.2637754701 -1.7278562674 N -11.2876080187 0.3613931388 25.8282891342 H -11.8744990106 -0.3038543064 25.3217777979 H -10.5216781021 0.7177649637 25.2235124667 H -10.9575404485 -0.2161019436 26.6401518020 23 # ORCA AIMD Position Step 1948, t=1948.00 fs, E_Pot=-756.30249633 Hartree Al 4.9864886260 0.8778933515 -3.9301197544 O 5.1681843366 2.8009069478 -3.4326786010 H 5.8849486240 3.4676856022 -3.4744730457 H 4.4269650712 3.1499054178 -2.8825795080 O 6.8913987493 0.9998303037 -4.6528434717 H 7.1683575769 1.2438773118 -5.5579645849 H 7.6860215579 0.6090229519 -4.2141298175 O 3.4506443366 0.7000683772 -3.1616635900 H 2.4975621989 0.8976336913 -3.1958735988 H -11.8372492579 1.1786168629 26.2180412204 O 4.9466506665 -0.9435310318 -4.6421242099 H 5.5962676185 -1.5792178600 -5.0042562996 H 4.2036739364 -1.4663056903 -4.2403985413 O 4.5133501056 1.4760308638 -5.7420210598 H 4.0534719865 0.8727170007 -6.3713031178 H 4.0765226394 2.3568331369 -5.8547421854 O 5.7092605465 0.2063806637 -2.2519238990 H 6.4667628200 0.3768365315 -1.6538831443 H 4.8681941045 0.2618224089 -1.7208410478 N -11.2737951542 0.3612236165 25.8304128428 H -11.8464645365 -0.3318371175 25.3184019981 H -10.5017846725 0.7263388396 25.2205051508 H -10.9403024533 -0.2066887493 26.6450170972 23 # ORCA AIMD Position Step 1949, t=1949.00 fs, E_Pot=-756.30247951 Hartree Al 4.9918244222 0.8785805754 -3.9339606992 O 5.1756127056 2.8019566537 -3.4374345762 H 5.8933558939 3.4603519961 -3.4804614451 H 4.4308961307 3.1546427549 -2.8799359848 O 6.8970782877 1.0010896294 -4.6567706974 H 7.1646849169 1.2524728444 -5.5703342188 H 7.6917825608 0.6117691175 -4.2208537069 O 3.4580262718 0.7008296867 -3.1688192347 H 2.5045381476 0.8917058642 -3.1987280442 H -11.8196121768 1.1749448987 26.2092336704 O 4.9519055643 -0.9437054788 -4.6456195787 H 5.6043543948 -1.5759189248 -5.0074305006 H 4.2134093364 -1.4692992543 -4.2455788062 O 4.5208075476 1.4763039981 -5.7437031966 H 4.0629406372 0.8777038260 -6.3800638911 H 4.0843476530 2.3565211219 -5.8494909498 O 5.7171439991 0.2032478826 -2.2546665037 H 6.4793416508 0.3825583910 -1.6525743645 H 4.8807772199 0.2578750823 -1.7140245045 N -11.2600444616 0.3612402843 25.8329662580 H -11.8225291281 -0.3568765899 25.3097957392 H -10.4832406075 0.7322065436 25.2205636845 H -10.9183599327 -0.1925897462 26.6454919275 23 # ORCA AIMD Position Step 1950, t=1950.00 fs, E_Pot=-756.30247083 Hartree Al 4.9972824992 0.8793097849 -3.9379016487 O 5.1826615244 2.8028537129 -3.4421236317 H 5.9039792520 3.4551643170 -3.4861842264 H 4.4389535341 3.1581981553 -2.8798179515 O 6.9027796429 1.0022619852 -4.6605255709 H 7.1598076631 1.2612153764 -5.5820762913 H 7.6963456349 0.6157199821 -4.2288551206 O 3.4653174649 0.7016453058 -3.1758902996 H 2.5142031858 0.8850965740 -3.2021637092 H -11.8014384407 1.1654409081 26.1938782902 O 4.9569027843 -0.9440279067 -4.6490994662 H 5.6141797632 -1.5730683636 -5.0108521428 H 4.2245569541 -1.4708113839 -4.2518902039 O 4.5281369075 1.4767958729 -5.7455822463 H 4.0734890006 0.8821950797 -6.3877453715 H 4.0936578477 2.3549096420 -5.8440457768 O 5.7251739484 0.2002625236 -2.2571082715 H 6.4901218667 0.3879192593 -1.6534641998 H 4.8941850161 0.2518933479 -1.7080743126 N -11.2463101341 0.3611654330 25.8354175124 H -11.7999006892 -0.3746759901 25.2993579622 H -10.4677638509 0.7344894954 25.2249313604 H -10.8913400472 -0.1750822210 26.6433513398 23 # ORCA AIMD Position Step 1951, t=1951.00 fs, E_Pot=-756.30267062 Hartree Al 5.0028726098 0.8800699403 -3.9419287262 O 5.1892466230 2.8035858956 -3.4467049160 H 5.9172280528 3.4526576109 -3.4915762960 H 4.4520469834 3.1601979949 -2.8829198569 O 6.9084225921 1.0034405947 -4.6643085504 H 7.1534425601 1.2691776189 -5.5903930395 H 7.7011871670 0.6202895346 -4.2377362030 O 3.4725923565 0.7024958447 -3.1828584949 H 2.5248183072 0.8781612472 -3.2062282626 H -11.7860690700 1.1539872366 26.1741079477 O 4.9617737784 -0.9444491804 -4.6526316457 H 5.6253510800 -1.5703600151 -5.0143184564 H 4.2355289872 -1.4719236100 -4.2584696916 O 4.5353813890 1.4774380901 -5.7476550423 H 4.0850427395 0.8861584457 -6.3943188879 H 4.1037361750 2.3532999692 -5.8386870788 O 5.7334352573 0.1974568515 -2.2591599751 H 6.4978295768 0.3925193357 -1.6578237779 H 4.9083872922 0.2438798854 -1.7033684946 N -11.2325021530 0.3606388399 25.8372366987 H -11.7764390857 -0.3822489385 25.2900271843 H -10.4556877949 0.7331863671 25.2334807516 H -10.8590691278 -0.1560246383 26.6410209276 23 # ORCA AIMD Position Step 1952, t=1952.00 fs, E_Pot=-756.30326874 Hartree Al 5.0085999893 0.8808476543 -3.9460248010 O 5.1954976300 2.8041726380 -3.4512315501 H 5.9320807292 3.4520100763 -3.4965204190 H 4.4690994841 3.1611512255 -2.8884663369 O 6.9138917291 1.0046977015 -4.6682350601 H 7.1457252265 1.2758471645 -5.5939792231 H 7.7079165546 0.6248072842 -4.2469611806 O 3.4799612795 0.7033565161 -3.1897075434 H 2.5341315135 0.8713341082 -3.2109556170 H -11.7770660601 1.1452569648 26.1525181574 O 4.9666801758 -0.9449236436 -4.6562991805 H 5.6371148957 -1.5672442558 -5.0174443970 H 4.2446096551 -1.4738872186 -4.2643838736 O 4.5426058150 1.4781593553 -5.7498964014 H 4.0973104697 0.8893965806 -6.4000362510 H 4.1137149689 2.3531855636 -5.8337515836 O 5.7419376045 0.1948400606 -2.2608361158 H 6.5027639970 0.3963207933 -1.6656288056 H 4.9229228386 0.2338799621 -1.6999460502 N -11.2184960464 0.3593300715 25.8380709727 H -11.7512577388 -0.3788852280 25.2835332661 H -10.4458627963 0.7292329622 25.2446604472 H -10.8219168022 -0.1371393253 26.6406427602 23 # ORCA AIMD Position Step 1953, t=1953.00 fs, E_Pot=-756.30405798 Hartree Al 5.0144658249 0.8816276527 -3.9501722725 O 5.2017001341 2.8046423975 -3.4558321857 H 5.9466194894 3.4515605768 -3.5008852545 H 4.4874275592 3.1622892206 -2.8944583022 O 6.9190814119 1.0060523174 -4.6722822455 H 7.1372437458 1.2812916786 -5.5934884666 H 7.7175388687 0.6288642640 -4.2562303119 O 3.4874933002 0.7042092800 -3.1964203538 H 2.5405348053 0.8649179689 -3.2163528579 H -11.7765963724 1.1424265147 26.1311378869 O 4.9717403581 -0.9454273868 -4.6601598966 H 5.6486816986 -1.5632449516 -5.0198437712 H 4.2507930601 -1.4775037337 -4.2690813593 O 4.5498677883 1.4789246992 -5.7522701238 H 4.1098729566 0.8916649948 -6.4053105639 H 4.1229448488 2.3555030738 -5.8295553452 O 5.7506121811 0.1923966967 -2.2622482627 H 6.5067182497 0.3996823053 -1.6756076063 H 4.9370190977 0.2219737608 -1.6975561621 N -11.2041909105 0.3570909192 25.8378859711 H -11.7248324044 -0.3664446122 25.2800746039 H -10.4359909237 0.7243319809 25.2558214858 H -10.7811816894 -0.1193786423 26.6431322714 23 # ORCA AIMD Position Step 1954, t=1954.00 fs, E_Pot=-756.30429692 Hartree Al 5.0204690795 0.8823936900 -3.9543544407 O 5.2081665970 2.8050082920 -3.4606580460 H 5.9590285104 3.4497045896 -3.5045890197 H 4.5038357302 3.1650547873 -2.8984790929 O 6.9239384579 1.0074584820 -4.6762890703 H 7.1289001223 1.2861262046 -5.5913064345 H 7.7299465321 0.6325430203 -4.2657296906 O 3.4951573048 0.7050515880 -3.2029794382 H 2.5440032633 0.8589389483 -3.2223987812 H -11.7839503391 1.1452137275 26.1106863823 O 4.9769750415 -0.9459686703 -4.6642178133 H 5.6595529857 -1.5582390146 -5.0213011392 H 4.2543482570 -1.4826806199 -4.2726949366 O 4.5571958933 1.4797589781 -5.7547439901 H 4.1223084851 0.8928215660 -6.4105408904 H 4.1312550364 2.3601121063 -5.8263485964 O 5.7593399362 0.1900938089 -2.2635633105 H 6.5122973364 0.4032310871 -1.6857542081 H 4.9498708140 0.2082697723 -1.6958135258 N -11.1895475558 0.3541104079 25.8369961907 H -11.6989244249 -0.3492491763 25.2782226873 H -10.4234763399 0.7205086076 25.2639891864 H -10.7391944187 -0.1027825870 26.6478236610 23 # ORCA AIMD Position Step 1955, t=1955.00 fs, E_Pot=-756.30362737 Hartree Al 5.0266134919 0.8831306142 -3.9585568771 O 5.2150912561 2.8052717564 -3.4658072848 H 5.9684055682 3.4455869771 -3.5076446846 H 4.5161666273 3.1703429919 -2.8989015832 O 6.9284783009 1.0088247875 -4.6800214366 H 7.1216247208 1.2912586157 -5.5906016178 H 7.7439781818 0.6363768605 -4.2760862560 O 3.5028228867 0.7058951280 -3.2093689806 H 2.5460994624 0.8531717814 -3.2290598688 H -11.7956023628 1.1501027331 26.0907756219 O 4.9823062371 -0.9465784206 -4.6684252306 H 5.6697077545 -1.5525679541 -5.0218547183 H 4.2566915994 -1.4884942779 -4.2759704225 O 4.5645850829 1.4807372595 -5.7573026120 H 4.1343286212 0.8929617548 -6.4159351136 H 4.1389622367 2.3658170414 -5.8243115944 O 5.7680081003 0.1878982469 -2.2649370897 H 6.5217367814 0.4075701927 -1.6942201429 H 4.9610037299 0.1928912390 -1.6943996688 N -11.1745437046 0.3509168634 25.8359143099 H -11.6761425310 -0.3332972861 25.2752837674 H -10.4066558920 0.7194399073 25.2669297907 H -10.6989356704 -0.0868525912 26.6529267826 23 # ORCA AIMD Position Step 1956, t=1956.00 fs, E_Pot=-756.30268647 Hartree Al 5.0329044599 0.8838246502 -3.9627670347 O 5.2224476154 2.8054411107 -3.4712617459 H 5.9751940297 3.4394566131 -3.5101704966 H 4.5245275279 3.1778493278 -2.8959061626 O 6.9327685061 1.0100642698 -4.6832927401 H 7.1160294843 1.2974159156 -5.5937699993 H 7.7580525016 0.6410381091 -4.2880170730 O 3.5103235047 0.7067562977 -3.2155781390 H 2.5490745034 0.8473028989 -3.2362995658 H -11.8068568830 1.1525549101 26.0707761598 O 4.9876071161 -0.9472860707 -4.6727105267 H 5.6795351369 -1.5469246988 -5.0217472833 H 4.2596730033 -1.4936891695 -4.2798814530 O 4.5720103810 1.4819462734 -5.7599523044 H 4.1458393949 0.8924509118 -6.4214208921 H 4.1466103259 2.3709576491 -5.8235872404 O 5.7765797075 0.1857967039 -2.2664449395 H 6.5356347914 0.4129091829 -1.7002485955 H 4.9704823643 0.1760002509 -1.6932064641 N -11.1591140692 0.3481663275 25.8350560086 H -11.6587176537 -0.3242607300 25.2686241733 H -10.3859015097 0.7217876688 25.2640550712 H -10.6632996442 -0.0711595152 26.6565274613 23 # ORCA AIMD Position Step 1957, t=1957.00 fs, E_Pot=-756.30209337 Hartree Al 5.0393489050 0.8844638992 -3.9669701482 O 5.2300064402 2.8055354966 -3.4768916015 H 5.9810144103 3.4325236666 -3.5123572700 H 4.5310886214 3.1861325302 -2.8913983236 O 6.9368963174 1.0111408168 -4.6860666789 H 7.1121763617 1.3047166596 -5.6011279760 H 7.7708546135 0.6470108163 -4.3019673175 O 3.5175276803 0.7076447762 -3.2215983661 H 2.5546679771 0.8411206796 -3.2440886482 H -11.8135480249 1.1490391239 26.0504797050 O 4.9927646833 -0.9480972408 -4.6770120332 H 5.6896071866 -1.5421174829 -5.0213035998 H 4.2647459444 -1.4972828339 -4.2851828650 O 4.5794443801 1.4834432400 -5.7627155724 H 4.1569091013 0.8918360946 -6.4266929307 H 4.1546424345 2.3741389891 -5.8243051663 O 5.7851130771 0.1838072355 -2.2680610784 H 6.5525195203 0.4188823959 -1.7044676265 H 4.9789428548 0.1578217862 -1.6923749063 N -11.1431975305 0.3463592752 25.8344973254 H -11.6469395613 -0.3250789257 25.2575086785 H -10.3636137650 0.7270542028 25.2564702439 H -10.6344498606 -0.0556946499 26.6574253090 23 # ORCA AIMD Position Step 1958, t=1958.00 fs, E_Pot=-756.30170223 Hartree Al 5.0459504594 0.8850380527 -3.9711471523 O 5.2374565824 2.8055743288 -3.4825232499 H 5.9880183042 3.4264185766 -3.5144064190 H 4.5387398832 3.1933155382 -2.8879458276 O 6.9409317491 1.0120883782 -4.6884827120 H 7.1095943022 1.3125746809 -5.6107101822 H 7.7818655623 0.6543644332 -4.3178660295 O 3.5243940440 0.7085577282 -3.2274221541 H 2.5632265790 0.8346151461 -3.2524086120 H -11.8131382368 1.1381011896 26.0303147496 O 4.9977355776 -0.9489863647 -4.6813064076 H 5.7003288209 -1.5387435672 -5.0207483489 H 4.2723756689 -1.4990059123 -4.2920984542 O 4.5868744384 1.4852292242 -5.7656187430 H 4.1676751694 0.8916699689 -6.4313720648 H 4.1631459475 2.3748174867 -5.8265871415 O 5.7937257472 0.1819705877 -2.2696957135 H 6.5695602421 0.4247086387 -1.7083723071 H 4.9873724487 0.1386414765 -1.6921936122 N -11.1268318846 0.3456553232 25.8339002750 H -11.6383743956 -0.3347389793 25.2441416200 H -10.3431670679 0.7339759989 25.2462650793 H -10.6133841166 -0.0409735174 26.6556423696 23 # ORCA AIMD Position Step 1959, t=1959.00 fs, E_Pot=-756.30131245 Hartree Al 5.0527073044 0.8855382521 -3.9752766220 O 5.2445597633 2.8055779512 -3.4880191339 H 5.9978876148 3.4223694482 -3.5164733980 H 4.5496465089 3.1978946597 -2.8875665303 O 6.9449025926 1.0129923950 -4.6907860488 H 7.1075411759 1.3200317129 -5.6194010070 H 7.7915131892 0.6627160623 -4.3351033114 O 3.5309860695 0.7094806435 -3.2330441927 H 2.5735309699 0.8279723480 -3.2612610432 H -11.8051773753 1.1205866226 26.0112455914 O 5.0025743658 -0.9499027023 -4.6856211084 H 5.7116666952 -1.5369594230 -5.0200834892 H 4.2818724641 -1.4994285508 -4.3002420257 O 4.5943150619 1.4872486569 -5.7686801249 H 4.1782367490 0.8923209131 -6.4351944493 H 4.1717779650 2.3734989547 -5.8305392684 O 5.8025321454 0.1803275913 -2.2712640268 H 6.5839343146 0.4295696133 -1.7133894977 H 4.9967513600 0.1187788710 -1.6929177965 N -11.1101497382 0.3458973418 25.8326582262 H -11.6289246047 -0.3495517287 25.2326136900 H -10.3275415636 0.7411455158 25.2355822414 H -10.5998169669 -0.0279401536 26.6524827081 23 # ORCA AIMD Position Step 1960, t=1960.00 fs, E_Pot=-756.30113847 Hartree Al 5.0596121689 0.8859562647 -3.9793352667 O 5.2512657003 2.8055803385 -3.4933296790 H 6.0109182217 3.4204790496 -3.5186392351 H 4.5643543762 3.1992714869 -2.8909347096 O 6.9487932609 1.0139490170 -4.6932168374 H 7.1053221623 1.3262614297 -5.6245302266 H 7.8008801797 0.6713785566 -4.3527068921 O 3.5374384566 0.7103932051 -3.2384628851 H 2.5833874506 0.8214899971 -3.2706678960 H -11.7914008848 1.0994661438 25.9945721730 O 5.0074207060 -0.9507834472 -4.6900259503 H 5.7231179814 -1.5364780370 -5.0191019527 H 4.2916522722 -1.4997586438 -4.3087564546 O 4.6018085458 1.4894123478 -5.7719028708 H 4.1885667431 0.8938341295 -6.4381596702 H 4.1798772523 2.3715157967 -5.8362331873 O 5.8115929418 0.1788997370 -2.2727423849 H 6.5939674274 0.4329424292 -1.7201442209 H 5.0077479870 0.0985668404 -1.6946239935 N -11.0932873892 0.3467351929 25.8301352402 H -11.6146874224 -0.3654488103 25.2268645111 H -10.3183367857 0.7475143491 25.2259269185 H -10.5924215684 -0.0177198453 26.6501115610 23 # ORCA AIMD Position Step 1961, t=1961.00 fs, E_Pot=-756.30147269 Hartree Al 5.0666517176 0.8862845938 -3.9832989105 O 5.2577305953 2.8056241041 -3.4985059405 H 6.0258832326 3.4196517721 -3.5209183876 H 4.5816253216 3.1979062924 -2.8971596364 O 6.9525698048 1.0150230716 -4.6959182815 H 7.1024788178 1.3309548899 -5.6250083300 H 7.8111097134 0.6796382308 -4.3696568626 O 3.5438834311 0.7112783360 -3.2436780777 H 2.5907434042 0.8154257337 -3.2806635266 H -11.7753977948 1.0792059231 25.9816478012 O 5.0124405359 -0.9515729503 -4.6946017096 H 5.7339544036 -1.5367796013 -5.0175102492 H 4.2999229567 -1.5013214487 -4.3166828516 O 4.6094080248 1.4916357790 -5.7752750172 H 4.1985000306 0.8959106395 -6.4405607885 H 4.1867356071 2.3704372268 -5.8436719404 O 5.8208901664 0.1776806236 -2.2741923888 H 6.5996956833 0.4348079322 -1.7281506706 H 5.0205374035 0.0782817245 -1.6971198941 N -11.0763116309 0.3477337872 25.8258737512 H -11.5931944736 -0.3795335776 25.2292775939 H -10.3153614518 0.7526690383 25.2178192444 H -10.5893845993 -0.0112146796 26.6506979659 23 # ORCA AIMD Position Step 1962, t=1962.00 fs, E_Pot=-756.30238678 Hartree Al 5.0738055737 0.8865168251 -3.9871452908 O 5.2642471982 2.8057336882 -3.5036777793 H 6.0407228363 3.4182061122 -3.5232951957 H 4.5988391099 3.1951310885 -2.9040748606 O 6.9562171758 1.0162216102 -4.6988920863 H 7.0988560482 1.3344662217 -5.6217315891 H 7.8227421077 0.6870246289 -4.3851744117 O 3.5503730105 0.7121283544 -3.2486892480 H 2.5948452871 0.8098859859 -3.2912601755 H -11.7614719157 1.0644137927 25.9735250366 O 5.0177488438 -0.9522469858 -4.6993989919 H 5.7435528269 -1.5373932285 -5.0150930782 H 4.3055667729 -1.5048762581 -4.3234263043 O 4.6171501723 1.4938785995 -5.7787784234 H 4.2078025586 0.8980329291 -6.4428591148 H 4.1919456662 2.3713078945 -5.8527486231 O 5.8303305765 0.1766356625 -2.2757530703 H 6.6028230791 0.4356690652 -1.7358968414 H 5.0347693505 0.0581249317 -1.6999509343 N -11.0592274097 0.3484755334 25.8197387299 H -11.5638547126 -0.3906864014 25.2401737157 H -10.3166247166 0.7569309564 25.2106984185 H -10.5890586400 -0.0086662287 26.6553755800 23 # ORCA AIMD Position Step 1963, t=1963.00 fs, E_Pot=-756.30356569 Hartree Al 5.0810517738 0.8866483553 -3.9908553334 O 5.2711174754 2.8058980602 -3.5090004717 H 6.0535552057 3.4146938726 -3.5257409812 H 4.6129913953 3.1926013294 -2.9090702572 O 6.9597660144 1.0174887637 -4.7020059745 H 7.0945522853 1.3377290381 -5.6172726875 H 7.8353202386 0.6934743479 -4.3989095425 O 3.5568471895 0.7129468976 -3.2534946721 H 2.5966550483 0.8047943165 -3.3024267588 H -11.7526691729 1.0577950922 25.9705157823 O 5.0233535589 -0.9528274227 -4.7044125412 H 5.7516936473 -1.5381239256 -5.0118198709 H 4.3087234169 -1.5101633141 -4.3290613324 O 4.6250321486 1.4961650028 -5.7824028112 H 4.2162967731 0.8996750278 -6.4454723133 H 4.1956463348 2.3741100467 -5.8632208328 O 5.8397763493 0.1757163269 -2.2776008497 H 6.6060192214 0.4363620617 -1.7413573183 H 5.0497778790 0.0381838721 -1.7025438405 N -11.0420590682 0.3487048700 25.8119903354 H -11.5279670256 -0.3997500643 25.2578017041 H -10.3187382562 0.7612801692 25.2030939386 H -10.5903859605 -0.0093583904 26.6635137346 23 # ORCA AIMD Position Step 1964, t=1964.00 fs, E_Pot=-756.30438226 Hartree Al 5.0883660057 0.8866770229 -3.9944123607 O 5.2785087020 2.8060843497 -3.5145712349 H 6.0635230032 3.4085660429 -3.5282298735 H 4.6221878051 3.1914134657 -2.9104434062 O 6.9632904665 1.0187332047 -4.7050626997 H 7.0898056937 1.3419065018 -5.6148642544 H 7.8475624444 0.6992550482 -4.4108841791 O 3.5631701708 0.7137436021 -3.2580961503 H 2.5983569980 0.7999775482 -3.3140721630 H -11.7490176427 1.0585944813 25.9718639161 O 5.0291573211 -0.9533740394 -4.7095843226 H 5.7586568478 -1.5391281013 -5.0078838013 H 4.3106983224 -1.5159670750 -4.3342684385 O 4.6330088163 1.4985689595 -5.7861609861 H 4.2239692474 0.9005091753 -6.4485723487 H 4.1984947277 2.3778111300 -5.8747114526 O 5.8491135182 0.1748796289 -2.2798835929 H 6.6116517542 0.4376487279 -1.7428529016 H 5.0648267520 0.0185001164 -1.7043871232 N -11.0249293395 0.3484659991 25.8032316938 H -11.4884703127 -0.4094288443 25.2786457987 H -10.3178467821 0.7669921409 25.1932168064 H -10.5927952537 -0.0117134376 26.6728567258 23 # ORCA AIMD Position Step 1965, t=1965.00 fs, E_Pot=-756.30450747 Hartree Al 5.0957268396 0.8866034510 -3.9978040366 O 5.2863657374 2.8062649107 -3.5203676713 H 6.0711341420 3.4003894161 -3.5307247929 H 4.6267408610 3.1914524588 -2.9084339387 O 6.9668815495 1.0198771141 -4.7079107558 H 7.0848049567 1.3478438168 -5.6168408591 H 7.8579970264 0.7047451656 -4.4213108334 O 3.5692112348 0.7145272083 -3.2624992082 H 2.6020963719 0.7952821068 -3.3260861984 H -11.7477387616 1.0630735483 25.9758170423 O 5.0350143394 -0.9539556433 -4.7148348500 H 5.7650773008 -1.5407918035 -5.0036128830 H 4.3132299252 -1.5207008615 -4.3399506028 O 4.6410086913 1.5011719655 -5.7900933560 H 4.2310375196 0.9005298085 -6.4519705229 H 4.2013930100 2.3809282664 -5.8867647184 O 5.8583189189 0.1741117919 -2.2826529556 H 6.6204701673 0.4397732731 -1.7399409311 H 5.0794277344 -0.0008837300 -1.7052333277 N -11.0080233125 0.3480962922 25.7941957669 H -11.4491646999 -0.4235243012 25.2983010909 H -10.3110442200 0.7749457706 25.1799588669 H -10.5957405270 -0.0137538201 26.6805129383 23 # ORCA AIMD Position Step 1966, t=1966.00 fs, E_Pot=-756.30422786 Hartree Al 5.1031168869 0.8864309650 -4.0010188458 O 5.2944382654 2.8064221798 -3.5262592274 H 6.0780570932 3.3916412056 -3.5331576084 H 4.6289510241 3.1915172798 -2.9050799342 O 6.9706130138 1.0209000923 -4.7105372546 H 7.0795655563 1.3555922118 -5.6233582738 H 7.8656099792 0.7102132117 -4.4304028824 O 3.5749139701 0.7153015916 -3.2667132901 H 2.6089473497 0.7906502583 -3.3383943590 H -11.7450464726 1.0664971466 25.9801108598 O 5.0408023810 -0.9546211550 -4.7201006080 H 5.7716723433 -1.5435165939 -4.9993457101 H 4.3176242331 -1.5231005291 -4.3467833879 O 4.6489611392 1.5040211719 -5.7942590475 H 4.2378917942 0.8999882206 -6.4552074052 H 4.2051165781 2.3822729383 -5.8989297699 O 5.8674746028 0.1734344348 -2.2858392834 H 6.6311924179 0.4423027305 -1.7337043860 H 5.0935409290 -0.0198616743 -1.7052350444 N -10.9914975460 0.3480372170 25.7854544828 H -11.4133097268 -0.4450735032 25.3129966706 H -10.2975746309 0.7849241723 25.1638073277 H -10.5983317816 -0.0136248389 26.6840713824 23 # ORCA AIMD Position Step 1967, t=1967.00 fs, E_Pot=-756.30383737 Hartree Al 5.1105212319 0.8861649777 -4.0040464485 O 5.3024064505 2.8065379226 -3.5320797838 H 6.0863825007 3.3841155409 -3.5354137941 H 4.6318125967 3.1900858807 -2.9030551569 O 6.9745095668 1.0218521277 -4.7130808032 H 7.0739703330 1.3643456821 -5.6323128906 H 7.8702964036 0.7156668839 -4.4382313483 O 3.5803268839 0.7160643116 -3.2707478033 H 2.6184117626 0.7861423110 -3.3510048173 H -11.7379990642 1.0650762486 25.9825651986 O 5.0464788617 -0.9553859119 -4.7253584494 H 5.7788911446 -1.5474556133 -4.9952995231 H 4.3241862692 -1.5226928928 -4.3549297981 O 4.6568191934 1.5071056312 -5.7987164943 H 4.2449734800 0.8992289347 -6.4577483252 H 4.2100371784 2.3814830088 -5.9108396249 O 5.8767158054 0.1728871662 -2.2892858828 H 6.6413203164 0.4443856280 -1.7262141788 H 5.1075396713 -0.0382332956 -1.7049265465 N -10.9754580793 0.3485628185 25.7772031344 H -11.3821757897 -0.4739425449 25.3211349930 H -10.2789417325 0.7954771353 25.1469082643 H -10.5991954693 -0.0100313433 26.6824309126 23 # ORCA AIMD Position Step 1968, t=1968.00 fs, E_Pot=-756.30330614 Hartree Al 5.1179274898 0.8858127135 -4.0068776539 O 5.3100345771 2.8065957319 -3.5377063234 H 6.0975339335 3.3790927172 -3.5373362701 H 4.6376272620 3.1861098943 -2.9043887395 O 6.9785323650 1.0228278122 -4.7157573833 H 7.0679366716 1.3728533645 -5.6405314126 H 7.8729047313 0.7208417948 -4.4446978734 O 3.5855862011 0.7168082905 -3.2746087186 H 2.6286482729 0.7819028929 -3.3640276312 H -11.7254667221 1.0569756130 25.9815102770 O 5.0521007639 -0.9562311553 -4.7306321925 H 5.7867251908 -1.5523827809 -4.9915145935 H 4.3320697912 -1.5199330117 -4.3639725285 O 4.6645735660 1.5103583006 -5.8035033376 H 4.2526252286 0.8984855982 -6.4592239108 H 4.2160202069 2.3791835445 -5.9222635887 O 5.8861560478 0.1725019477 -2.2928178663 H 6.6484981949 0.4452161251 -1.7195919117 H 5.1219889711 -0.0557387868 -1.7050712986 N -10.9599756496 0.3496253439 25.7692599223 H -11.3548107709 -0.5060758918 25.3235444983 H -10.2578993725 0.8045190967 25.1321791796 H -10.5966014013 -0.0024468667 26.6760429293 23 # ORCA AIMD Position Step 1969, t=1969.00 fs, E_Pot=-756.30272045 Hartree Al 5.1253214001 0.8853816769 -4.0095063020 O 5.3172754775 2.8065938312 -3.5431049042 H 6.1114417480 3.3767315381 -3.5387569651 H 4.6471860027 3.1794429886 -2.9096944747 O 6.9825909915 1.0239240849 -4.7187596640 H 7.0615585095 1.3799856140 -5.6452917987 H 7.8749189956 0.7253076044 -4.4496076429 O 3.5908610859 0.7175263727 -3.2783005616 H 2.6373899009 0.7780849760 -3.3776398409 H -11.7084192458 1.0425838545 25.9759987563 O 5.0578052660 -0.9571134093 -4.7359804425 H 5.7947416849 -1.5577491511 -4.9878818299 H 4.3395652155 -1.5159851164 -4.3730749834 O 4.6722547863 1.5136791626 -5.8086248235 H 4.2609820053 0.8977387923 -6.4595982306 H 4.2225090698 2.3767690548 -5.9331241336 O 5.8958420167 0.1722844933 -2.2963067634 H 6.6515943387 0.4444260265 -1.7152058695 H 5.1372944467 -0.0721575790 -1.7064081144 N -10.9450576619 0.3509058748 25.7612308210 H -11.3291418631 -0.5353095929 25.3223322243 H -10.2371991874 0.8101671768 25.1221732170 H -10.5887164896 0.0088879466 26.6666869618 23 # ORCA AIMD Position Step 1970, t=1970.00 fs, E_Pot=-756.30237628 Hartree Al 5.1326911068 0.8848799949 -4.0119304877 O 5.3242899015 2.8065419024 -3.5483410369 H 6.1264544812 3.3760350742 -3.5395394349 H 4.6595350168 3.1709238212 -2.9179518544 O 6.9865828101 1.0251978527 -4.7221743572 H 7.0551686105 1.3851876569 -5.6454711267 H 7.8777717651 0.7286872246 -4.4528431229 O 3.5962684347 0.7182143550 -3.2818287021 H 2.6431833971 0.7747841124 -3.3919782789 H -11.6897990175 1.0243430989 25.9658717890 O 5.0637481252 -0.9579838221 -4.7414669982 H 5.8023462758 -1.5629205212 -4.9842594515 H 4.3448129149 -1.5121806180 -4.3813356465 O 4.6799169642 1.5169726461 -5.8140546632 H 4.2699427523 0.8967099702 -6.4592001356 H 4.2288078358 2.3758064999 -5.9434413662 O 5.9057386696 0.1722099795 -2.2997100770 H 6.6511571461 0.4422467841 -1.7132748746 H 5.1534536619 -0.0873822132 -1.7094404238 N -10.9306036821 0.3519535678 25.7527207095 H -11.3032921388 -0.5560596529 25.3195087673 H -10.2186464086 0.8114028149 25.1182082921 H -10.5739926997 0.0232280384 26.6567136287 23 # ORCA AIMD Position Step 1971, t=1971.00 fs, E_Pot=-756.30252024 Hartree Al 5.1400243888 0.8843154813 -4.0141537786 O 5.3313683701 2.8064380755 -3.5535564907 H 6.1402152050 3.3754887295 -3.5396042128 H 4.6723247170 3.1621202525 -2.9268292809 O 6.9904380236 1.0266410980 -4.7259461085 H 7.0492846358 1.3886653287 -5.6419332014 H 7.8821862818 0.7308638101 -4.4545348479 O 3.6018168789 0.7188733611 -3.2852036919 H 2.6462466426 0.7719951512 -3.4070339063 H -11.6738793087 1.0060646112 25.9516447337 O 5.0700280987 -0.9588135341 -4.7471260218 H 5.8090833451 -1.5674451428 -4.9805628271 H 4.3466884633 -1.5093365309 -4.3882327923 O 4.6876106055 1.5201847522 -5.8197464868 H 4.2792322389 0.8949857317 -6.4585973223 H 4.2344316214 2.3773176552 -5.9532547755 O 5.9157446621 0.1722305290 -2.3030776614 H 6.6492499646 0.4394723337 -1.7128727656 H 5.1699497272 -0.1014968983 -1.7143063047 N -10.9164076284 0.3523091541 25.7434891503 H -11.2762071303 -0.5650406590 25.3162776892 H -10.2027114901 0.8083522392 25.1200004175 H -10.5515946000 0.0397321005 26.6480912116 23 # ORCA AIMD Position Step 1972, t=1972.00 fs, E_Pot=-756.30324144 Hartree Al 5.1473085777 0.8836961638 -4.0161850129 O 5.3387978872 2.8062554839 -3.5589098683 H 6.1507825223 3.3738496595 -3.5389328138 H 4.6827842680 3.1547488589 -2.9336156882 O 6.9941459691 1.0281793810 -4.7298892034 H 7.0445185813 1.3913093888 -5.6372527922 H 7.8878473403 0.7320761340 -4.4551423252 O 3.6074115136 0.7195078153 -3.2884428333 H 2.6483482796 0.7696381489 -3.4226023321 H -11.6647572489 0.9915411666 25.9341461383 O 5.0766335009 -0.9596099595 -4.7529391952 H 5.8148528355 -1.5712389019 -4.9768274788 H 4.3454153578 -1.5073098466 -4.3939102892 O 4.6953568131 1.5233207419 -5.8256516529 H 4.2885276538 0.8922391678 -6.4583780535 H 4.2393659110 2.3812706325 -5.9625431878 O 5.9257303304 0.1722902414 -2.3065219934 H 6.6487140859 0.4372012219 -1.7123815797 H 5.1858552068 -0.1147578498 -1.7207899542 N -10.9022348973 0.3516276359 25.7335604334 H -11.2477960240 -0.5619782433 25.3128045747 H -10.1884654259 0.8023071470 25.1256456809 H -10.5218018608 0.0578384152 26.6415097935 23 # ORCA AIMD Position Step 1973, t=1973.00 fs, E_Pot=-756.30421669 Hartree Al 5.1545312189 0.8830306207 -4.0180363266 O 5.3467186874 2.8059571274 -3.5644920042 H 6.1574692641 3.3707039126 -3.5375449599 H 4.6891578815 3.1498773972 -2.9365997966 O 6.9977479411 1.0297003653 -4.7337554194 H 7.0414570834 1.3943269519 -5.6347158447 H 7.8936311901 0.7328337103 -4.4553741621 O 3.6129171137 0.7201220670 -3.2915668991 H 2.6518099735 0.7676154683 -3.4383593994 H -11.6642138404 0.9827324424 25.9139728761 O 5.0834448667 -0.9604087269 -4.7588406686 H 5.8199554663 -1.5746157845 -4.9732017731 H 4.3424714775 -1.5051027137 -4.3991102404 O 4.7031380947 1.5264309750 -5.8317348382 H 4.2975966818 0.8884454487 -6.4589254918 H 4.2440655055 2.3865945356 -5.9712109732 O 5.9355959385 0.1723471994 -2.3101542491 H 6.6519365730 0.4363904365 -1.7103652667 H 5.2001382145 -0.1275013295 -1.7284714155 N -10.8879456314 0.3498355248 25.7232599917 H -11.2188816038 -0.5498202260 25.3081771515 H -10.1738953640 0.7954644275 25.1320070378 H -10.4861692670 0.0773659056 26.6360811192 23 # ORCA AIMD Position Step 1974, t=1974.00 fs, E_Pot=-756.30466220 Hartree Al 5.1616820912 0.8823283647 -4.0197232253 O 5.3550410747 2.8055185592 -3.5702648037 H 6.1611314596 3.3666423815 -3.5354685869 H 4.6917785112 3.1473781369 -2.9361093195 O 7.0013033606 1.0311078631 -4.7373473406 H 7.0405480136 1.3986193556 -5.6367504083 H 7.8982756205 0.7336863174 -4.4559669063 O 3.6182375738 0.7207172049 -3.2945942858 H 2.6582897235 0.7658670078 -3.4540031593 H -11.6704287726 0.9788097637 25.8911873931 O 5.0902930976 -0.9612472997 -4.7647455988 H 5.8249265406 -1.5781322564 -4.9698871475 H 4.3398565520 -1.5014414280 -4.4048012120 O 4.7109103929 1.5295712738 -5.8379804351 H 4.3063927423 0.8840014813 -6.4602860036 H 4.2492005708 2.3917075054 -5.9791441725 O 5.9453251487 0.1723906328 -2.3140135124 H 6.6596709692 0.4374092136 -1.7064892225 H 5.2120482842 -0.1399844689 -1.7369444235 N -10.8735494859 0.3472416531 25.7131225443 H -11.1910340414 -0.5344421893 25.3005209383 H -10.1567705661 0.7902930469 25.1356090042 H -10.4472672216 0.0982655938 26.6298721282 23 # ORCA AIMD Position Step 1975, t=1975.00 fs, E_Pot=-756.30428623 Hartree Al 5.1687579478 0.8815995096 -4.0212627509 O 5.3634850472 2.8049326235 -3.5760798096 H 6.1638211808 3.3630081843 -3.5327035845 H 4.6928425134 3.1460937236 -2.9343016800 O 7.0048537825 1.0323718561 -4.7406198753 H 7.0420279282 1.4042270746 -5.6435725923 H 7.9010359558 0.7349958120 -4.4574509653 O 3.6233678457 0.7212904012 -3.2975347539 H 2.6680148440 0.7643912530 -3.4694109843 H -11.6788699889 0.9769589300 25.8655595055 O 5.0970372757 -0.9621406645 -4.7705867132 H 5.8302567193 -1.5823315252 -4.9670433383 H 4.3391793535 -1.4954353664 -4.4117422182 O 4.7186300433 1.5327644935 -5.8443875813 H 4.3150374897 0.8796346081 -6.4622236326 H 4.2552993766 2.3952487000 -5.9863006708 O 5.9549912600 0.1724420765 -2.3180365224 H 6.6706798299 0.4398841767 -1.7018378941 H 5.2214495098 -0.1522491854 -1.7460302420 N -10.8591206752 0.3444646627 25.7036675935 H -11.1660556013 -0.5231791632 25.2875652306 H -10.1359365246 0.7886165406 25.1338602354 H -10.4080636280 0.1202703946 26.6209258252 23 # ORCA AIMD Position Step 1976, t=1976.00 fs, E_Pot=-756.30374048 Hartree Al 5.1757621996 0.8808544767 -4.0226726114 O 5.3717180312 2.8042029593 -3.5817556559 H 6.1678939587 3.3612942925 -3.5292270133 H 4.6951318739 3.1445431893 -2.9339366020 O 7.0084004977 1.0335412369 -4.7436965583 H 7.0459207362 1.4102654127 -5.6530823521 H 7.9020492702 0.7368007610 -4.4600021888 O 3.6284004865 0.7218353455 -3.3003861307 H 2.6797052384 0.7632402557 -3.4847079372 H -11.6844155902 0.9740336275 25.8370441388 O 5.1036215177 -0.9630719538 -4.7763367542 H 5.8361226431 -1.5874969568 -4.9647223030 H 4.3410381366 -1.4869789682 -4.4202035357 O 4.7262777945 1.5359812251 -5.8509554421 H 4.3237143799 0.8761671419 -6.4644127589 H 4.2624834115 2.3966290437 -5.9927711211 O 5.9647064757 0.1725357634 -2.3220907926 H 6.6825012720 0.4429622574 -1.6983421551 H 5.2288752132 -0.1640707600 -1.7558353175 N -10.8446886118 0.3421574404 25.6951454814 H -11.1449813795 -0.5217321094 25.2679143239 H -10.1123335446 0.7908697581 25.1259643881 H -10.3712775862 0.1427198269 26.6081181300 23 # ORCA AIMD Position Step 1977, t=1977.00 fs, E_Pot=-756.30342073 Hartree Al 5.1827008701 0.8801037289 -4.0239703796 O 5.3795129487 2.8033514107 -3.5871534026 H 6.1748041149 3.3623263627 -3.5250607262 H 4.7006516732 3.1416344474 -2.9370665378 O 7.0119040166 1.0347125582 -4.7467929467 H 7.0520792495 1.4154018221 -5.6620639590 H 7.9022769520 0.7388236294 -4.4634340341 O 3.6334854174 0.7223436570 -3.3031369084 H 2.6911977279 0.7624947925 -3.5002003004 H -11.6832239207 0.9678873618 25.8060992169 O 5.1100933510 -0.9639950024 -4.7820118265 H 5.8422613490 -1.5935266343 -4.9628585299 H 4.3448158210 -1.4768358642 -4.4298857014 O 4.7338689067 1.5391430768 -5.8576662621 H 4.3325379055 0.8742522769 -6.4666587552 H 4.2703865027 2.3962233081 -5.9987841097 O 5.9745516169 0.1726947023 -2.3260436641 H 6.6927135499 0.4457647743 -1.6977830932 H 5.2353072792 -0.1750168559 -1.7666340218 N -10.8302294135 0.3406785654 25.6873800609 H -11.1271027679 -0.5309258661 25.2425026636 H -10.0888511661 0.7960739874 25.1128754199 H -10.3388622779 0.1645799858 26.5916895077 23 # ORCA AIMD Position Step 1978, t=1978.00 fs, E_Pot=-756.30295695 Hartree Al 5.1895803318 0.8793570275 -4.0251751513 O 5.3868429273 2.8024280979 -3.5922160878 H 6.1843392839 3.3657369190 -3.5203581158 H 4.7098699265 3.1370433705 -2.9442952215 O 7.0153074837 1.0359805614 -4.7501092791 H 7.0602375746 1.4185079495 -5.6677632220 H 7.9030836276 0.7406025004 -4.4673162983 O 3.6387593439 0.7228070957 -3.3057734824 H 2.7005113837 0.7622227535 -3.5162085870 H -11.6736151859 0.9578871856 25.7736892190 O 5.1165800224 -0.9648446001 -4.7876581442 H 5.8480700917 -1.6000091610 -4.9613081849 H 4.3489419082 -1.4663887678 -4.4400659715 O 4.7414510096 1.5421474478 -5.8644766535 H 4.3414518105 0.8741580114 -6.4690589416 H 4.2782645121 2.3951869524 -6.0046602256 O 5.9845358626 0.1729179409 -2.3298256115 H 6.6999283648 0.4477676301 -1.7009874621 H 5.2417871480 -0.1846231993 -1.7786359602 N -10.8157055518 0.3399785682 25.6798174731 H -11.1100887121 -0.5465102113 25.2147440963 H -10.0691019495 0.8025016912 25.0964714770 H -10.3117418434 0.1846487226 26.5732801777 23 # ORCA AIMD Position Step 1979, t=1979.00 fs, E_Pot=-756.30213489 Hartree Al 5.1964087978 0.8786231271 -4.0263088492 O 5.3938836860 2.8014987269 -3.5969781866 H 6.1947917245 3.3700866169 -3.5154399057 H 4.7215435291 3.1312896114 -2.9546045624 O 7.0185769374 1.0373943931 -4.7537462661 H 7.0700688043 1.4191393650 -5.6690271057 H 7.9055582742 0.7417160629 -4.4711939627 O 3.6442752108 0.7232199806 -3.3082940112 H 2.7069605428 0.7624417057 -3.5328313612 H -11.6563440533 0.9449670697 25.7411127687 O 5.1232286476 -0.9655545918 -4.7933278299 H 5.8528948940 -1.6064613896 -4.9599284456 H 4.3515915914 -1.4571183931 -4.4499308257 O 4.7490880716 1.5449063569 -5.8713238077 H 4.3502186726 0.8757161981 -6.4720242179 H 4.2853020959 2.3948999557 -6.0107148966 O 5.9945930565 0.1731803470 -2.3334674351 H 6.7042528085 0.4489895756 -1.7074651700 H 5.2490548331 -0.1925750498 -1.7917756961 N -10.8010546206 0.3397363561 25.6717389549 H -11.0911730993 -0.5621681990 25.1890639024 H -10.0560189885 0.8084809954 25.0786135124 H -10.2898459998 0.2018083398 26.5554961248 23 # ORCA AIMD Position Step 1980, t=1980.00 fs, E_Pot=-756.30129504 Hartree Al 5.2031952761 0.8779091647 -4.0273965549 O 5.4009260911 2.8006118793 -3.6015465589 H 6.2039758811 3.3735864746 -3.5107312805 H 4.7331213604 3.1255264877 -2.9657346457 O 7.0217339370 1.0389355813 -4.7576690439 H 7.0812428687 1.4177018961 -5.6666972670 H 7.9099542190 0.7419752351 -4.4747788975 O 3.6499787674 0.7235803074 -3.3107178410 H 2.7115489871 0.7631068906 -3.5498001765 H -11.6344012795 0.9313604638 25.7097622441 O 5.1301302807 -0.9660809400 -4.7990493677 H 5.8563301801 -1.6125818224 -4.9586468710 H 4.3516206697 -1.4499774600 -4.4589936409 O 4.7568346446 1.5473827537 -5.8781412823 H 4.3584916841 0.8784345502 -6.4761643894 H 4.2909783960 2.3962907120 -6.0171480288 O 6.0046047517 0.1734408956 -2.3371002600 H 6.7071860732 0.4499755499 -1.7155179653 H 5.2573276225 -0.1988269699 -1.8056023202 N -10.7861552795 0.3395494423 25.6625014593 H -11.0682820098 -0.5726649874 25.1692065184 H -10.0509773120 0.8129313351 25.0605425270 H -10.2724895083 0.2152614364 26.5410475349 23 # ORCA AIMD Position Step 1981, t=1981.00 fs, E_Pot=-756.30102371 Hartree Al 5.2099488832 0.8772210305 -4.0284663049 O 5.4082449072 2.7997793263 -3.6060491367 H 6.2103107577 3.3748779739 -3.5066328704 H 4.7417171671 3.1210583902 -2.9751167007 O 7.0248603718 1.0405223308 -4.7617213301 H 7.0934702249 1.4153203923 -5.6633018845 H 7.9155477309 0.7414820093 -4.4780186571 O 3.6557451941 0.7238889227 -3.3130797071 H 2.7163523218 0.7641321778 -3.5665596757 H -11.6123007776 0.9200053984 25.6808890056 O 5.1372662957 -0.9664171113 -4.8048077601 H 5.8583857321 -1.6183944024 -4.9574853772 H 4.3492280144 -1.4449939269 -4.4673679863 O 4.7647093391 1.5496044570 -5.8848764190 H 4.3659557681 0.8817467173 -6.4820619190 H 4.2953247569 2.3993561628 -6.0239689293 O 6.0144399063 0.1736576376 -2.3409158347 H 6.7109643359 0.4515687230 -1.7228157933 H 5.2662999743 -0.2036169154 -1.8193171951 N -10.7708316946 0.3390567204 25.6517146495 H -11.0405084048 -0.5753692563 25.1573176551 H -10.0534585182 0.8156135381 25.0426026964 H -10.2589371181 0.2246928097 26.5317394138 23 # ORCA AIMD Position Step 1982, t=1982.00 fs, E_Pot=-756.30162297 Hartree Al 5.2166762594 0.8765643517 -4.0295472586 O 5.4159625308 2.7989845847 -3.6105582751 H 6.2135333148 3.3735633980 -3.5034006191 H 4.7455147872 3.1186662356 -2.9811950449 O 7.0280725535 1.0420426174 -4.7656925883 H 7.1064986370 1.4134090309 -5.6620462469 H 7.9210148073 0.7405242629 -4.4810115555 O 3.6614499171 0.7241473284 -3.3154152396 H 2.7233618736 0.7654290242 -3.5825011490 H -11.5944646672 0.9134010415 25.6554404477 O 5.1445091997 -0.9665895423 -4.8105467692 H 5.8594776403 -1.6242306784 -4.9565525480 H 4.3459063145 -1.4413604038 -4.4757038970 O 4.7726816955 1.5516447462 -5.8915036666 H 4.3724845787 0.8852982275 -6.4900187846 H 4.2989205562 2.4031703871 -6.0309972554 O 6.0240099303 0.1738075571 -2.3450927897 H 6.7174406285 0.4544818655 -1.7273810679 H 5.2753359556 -0.2073630819 -1.8319272870 N -10.7549307808 0.3380439896 25.6393385720 H -11.0081838047 -0.5706797550 25.1536418718 H -10.0611305271 0.8171760348 25.0242203337 H -10.2488972653 0.2303302005 26.5276734777 23 # ORCA AIMD Position Step 1983, t=1983.00 fs, E_Pot=-756.30251611 Hartree Al 5.2233805352 0.8759450747 -4.0306674469 O 5.4239756504 2.7982038879 -3.6150380006 H 6.2148251371 3.3703242785 -3.5010632314 H 4.7447820995 3.1181485982 -2.9843482099 O 7.0314828769 1.0434073195 -4.7694250228 H 7.1200447033 1.4130177695 -5.6652629508 H 7.9250792977 0.7393807929 -4.4838431823 O 3.6670302199 0.7243562545 -3.3177454367 H 2.7335119866 0.7669388737 -3.5972349251 H -11.5832120769 0.9122633243 25.6339878901 O 5.1516817000 -0.9666386871 -4.8161934891 H 5.8602260187 -1.6305444550 -4.9559892307 H 4.3436827417 -1.4379269037 -4.4848399394 O 4.7806812010 1.5535803133 -5.8980285646 H 4.3782390358 0.8891169227 -6.4999010963 H 4.3026255615 2.4063791082 -6.0379423335 O 6.0333148814 0.1739021621 -2.3497182896 H 6.7269933399 0.4588604189 -1.7285610702 H 5.2838127625 -0.2104825462 -1.8425076389 N -10.7384407197 0.3365559042 25.6256805254 H -10.9727670273 -0.5620182548 25.1565158130 H -10.0703306991 0.8189985438 25.0041236853 H -10.2425570958 0.2328836933 26.5271908250 23 # ORCA AIMD Position Step 1984, t=1984.00 fs, E_Pot=-756.30272827 Hartree Al 5.2300663894 0.8753694596 -4.0318530520 O 5.4319983303 2.7974151016 -3.6193615488 H 6.2163633409 3.3666254705 -3.4994287723 H 4.7416797885 3.1184662013 -2.9866389756 O 7.0351715448 1.0445957794 -4.7729059477 H 7.1336866228 1.4142858975 -5.6731053630 H 7.9270811246 0.7381513630 -4.4864508467 O 3.6725146360 0.7245149350 -3.3200680755 H 2.7462404028 0.7686520728 -3.6107604547 H -11.5776847726 0.9149034882 25.6167300886 O 5.1586374429 -0.9666008257 -4.8216898677 H 5.8611660334 -1.6376368189 -4.9559120114 H 4.3441633315 -1.4337772460 -4.4954022175 O 4.7886247109 1.5554526168 -5.9044818344 H 4.3836472304 0.8935661049 -6.5111753111 H 4.3072130965 2.4078782030 -6.0445139001 O 6.0424420162 0.1739835954 -2.3547548633 H 6.7382440181 0.4641426830 -1.7273245708 H 5.2914955436 -0.2131872029 -1.8504799818 N -10.7215377292 0.3349497792 25.6112696345 H -10.9365471534 -0.5552990818 25.1626982310 H -10.0770789675 0.8226913354 24.9809564893 H -10.2401765935 0.2333860970 26.5275867243 23 # ORCA AIMD Position Step 1985, t=1985.00 fs, E_Pot=-756.30236386 Hartree Al 5.2367366734 0.8748433945 -4.0331238245 O 5.4396999830 2.7966008396 -3.6233816051 H 6.2204166262 3.3640780167 -3.4981783880 H 4.7390639421 3.1183322687 -2.9906546391 O 7.0391744050 1.0456634595 -4.7762782443 H 7.1468557756 1.4164083827 -5.6834678864 H 7.9272083637 0.7366820090 -4.4885808486 O 3.6780126778 0.7246216863 -3.3223637345 H 2.7598421002 0.7706045446 -3.6234624437 H -11.5747054326 0.9179697935 25.6035009788 O 5.1653219816 -0.9664987221 -4.8270153928 H 5.8625339689 -1.6454714062 -4.9563642152 H 4.3478559163 -1.4285782485 -4.5075629374 O 4.7964499742 1.5572522319 -5.9109050617 H 4.3892526417 0.8991002337 -6.5231458909 H 4.3130648002 2.4073329309 -6.0505093346 O 6.0515153256 0.1741001262 -2.3600717467 H 6.7488063011 0.4693578190 -1.7256470626 H 5.2986952326 -0.2153909239 -1.8557809960 N -10.7045012037 0.3337896156 25.5966388101 H -10.9020057966 -0.5572729802 25.1683396934 H -10.0783755908 0.8293311485 24.9541180256 H -10.2416036186 0.2330270699 26.5261725554 23 # ORCA AIMD Position Step 1986, t=1986.00 fs, E_Pot=-756.30240580 Hartree Al 5.2433984866 0.8743722254 -4.0344989281 O 5.4468609791 2.7957625383 -3.6269931955 H 6.2281691765 3.3635835293 -3.4970739783 H 4.7391548329 3.1168556060 -2.9982670291 O 7.0434840250 1.0467075448 -4.7797607777 H 7.1589219905 1.4181362517 -5.6931895886 H 7.9263929977 0.7346049156 -4.4898372729 O 3.6836628342 0.7246743034 -3.3246017643 H 2.7721405623 0.7728577898 -3.6359215329 H -11.5705906676 0.9178649088 25.5938029088 O 5.1717889272 -0.9663390533 -4.8321880969 H 5.8641900881 -1.6535851896 -4.9573223797 H 4.3539652056 -1.4226952358 -4.5209877778 O 4.8041306183 1.5589251789 -5.9173297539 H 4.3955476940 0.9059934635 -6.5352077878 H 4.3200823653 2.4053317063 -6.0558471134 O 6.0606202961 0.1742782622 -2.3655119002 H 6.7565163216 0.4736145664 -1.7254753115 H 5.3061929100 -0.2167434492 -1.8588276884 N -10.6876040776 0.3335566806 25.5820672051 H -10.8708351846 -0.5719418254 25.1708128113 H -10.0732270370 0.8386631552 24.9246342325 H -10.2459751266 0.2329713048 26.5211789181 23 # ORCA AIMD Position Step 1987, t=1987.00 fs, E_Pot=-756.30287013 Hartree Al 5.2500564444 0.8739601824 -4.0359958713 O 5.4534628576 2.7949320442 -3.6301647880 H 6.2390426186 3.3648289614 -3.4961125098 H 4.7427192373 3.1138898628 -3.0099369162 O 7.0480645633 1.0478162262 -4.7835388175 H 7.1693765493 1.4184165960 -5.6996119628 H 7.9258453380 0.7314955724 -4.4898328195 O 3.6895595087 0.7246727409 -3.3267617395 H 2.7816349099 0.7754507458 -3.6485489116 H -11.5627297409 0.9119755376 25.5868664097 O 5.1781695923 -0.9661129436 -4.8372511448 H 5.8657820514 -1.6612530811 -4.9587315829 H 4.3606623528 -1.4170172826 -4.5349629343 O 4.8116755040 1.5603981841 -5.9237610348 H 4.4028207594 0.9141316744 -6.5470620121 H 4.3277836938 2.4031696218 -6.0605433094 O 6.0697621516 0.1745096746 -2.3709528276 H 6.7603570813 0.4764966347 -1.7279100656 H 5.3148885450 -0.2168121536 -1.8603202419 N -10.6710615709 0.3343592767 25.5674633059 H -10.8433172795 -0.5975695657 25.1700124215 H -10.0625723649 0.8490615485 24.8950967407 H -10.2517006556 0.2342172476 26.5122347276 23 # ORCA AIMD Position Step 1988, t=1988.00 fs, E_Pot=-756.30289714 Hartree Al 5.2567122011 0.8736102848 -4.0376320835 O 5.4596835396 2.7941545219 -3.6329457575 H 6.2510006721 3.3664953175 -3.4955228918 H 4.7488502073 3.1100952459 -3.0245953522 O 7.0528791753 1.0490282226 -4.7876839218 H 7.1779949173 1.4168297541 -5.7016633651 H 7.9264582257 0.7270813339 -4.4883806058 O 3.6957013145 0.7246213689 -3.3288507949 H 2.7883010427 0.7783566116 -3.6612855319 H -11.5503448119 0.8992709401 25.5817272859 O 5.1846102202 -0.9658030078 -4.8422510849 H 5.8670100546 -1.6677784870 -4.9605529465 H 4.3658264770 -1.4125451791 -4.5486908395 O 4.8191161729 1.5616138667 -5.9301759910 H 4.4110926059 0.9229745260 -6.5587988846 H 4.3355723591 2.4023247569 -6.0646496524 O 6.0788683792 0.1747543871 -2.3763460487 H 6.7608369147 0.4782436543 -1.7328385021 H 5.3253829886 -0.2153128137 -1.8609694422 N -10.6550033994 0.3358970096 25.5524747184 H -10.8186309193 -0.6274097566 25.1677958779 H -10.0483612271 0.8582585610 24.8687153045 H -10.2567043159 0.2374936584 26.5002796888 23 # ORCA AIMD Position Step 1989, t=1989.00 fs, E_Pot=-756.30226107 Hartree Al 5.2633649672 0.8733226770 -4.0394253379 O 5.4658129079 2.7934520339 -3.6354543418 H 6.2616334691 3.3670291730 -3.4956065947 H 4.7552959128 3.1067429638 -3.0400273547 O 7.0579149634 1.0503148534 -4.7921232121 H 7.1849210765 1.4137315846 -5.7002400127 H 7.9283792059 0.7213978260 -4.4856360953 O 3.7019970272 0.7245297594 -3.3309081110 H 2.7935795085 0.7814741254 -3.6735650705 H -11.5346544232 0.8803893449 25.5773106765 O 5.1911993588 -0.9653989400 -4.8472153648 H 5.8678385316 -1.6727593392 -4.9627938148 H 4.3680466492 -1.4098598078 -4.5616605731 O 4.8264868083 1.5625627706 -5.9365368204 H 4.4201655010 0.9317130777 -6.5708188568 H 4.3430782747 2.4038090779 -6.0681824558 O 6.0878236146 0.1749547803 -2.3817270826 H 6.7598062192 0.4796994065 -1.7390408245 H 5.3376886130 -0.2122722766 -1.8612711249 N -10.6394409893 0.3376580524 25.5367219563 H -10.7956490188 -0.6534657631 25.1662848100 H -10.0325126021 0.8643018407 24.8481334201 H -10.2588279171 0.2432305883 26.4869885661 23 # ORCA AIMD Position Step 1990, t=1990.00 fs, E_Pot=-756.30164091 Hartree Al 5.2700175563 0.8730955289 -4.0413962238 O 5.4721298561 2.7928035179 -3.6378350307 H 6.2692004170 3.3653765454 -3.4965567021 H 4.7593661867 3.1052778817 -3.0537339012 O 7.0631874360 1.0515865517 -4.7966575008 H 7.1906375955 1.4101229210 -5.6979039201 H 7.9309764711 0.7148141049 -4.4821156747 O 3.7083180135 0.7244101638 -3.3329845866 H 2.7994697082 0.7846675292 -3.6846071616 H -11.5186263076 0.8573714400 25.5725283917 O 5.1979180789 -0.9649105397 -4.8521384339 H 5.8685741644 -1.6762172102 -4.9655087959 H 4.3673356778 -1.4087794444 -4.5738751690 O 4.8338012944 1.5632934778 -5.9428074029 H 4.4297654028 0.9395651758 -6.5836045996 H 4.3503957403 2.4077061183 -6.0710821566 O 6.0965147854 0.1750552365 -2.3871882209 H 6.7597816462 0.4820348014 -1.7447451699 H 5.3511931007 -0.2080606529 -1.8614029743 N -10.6242607832 0.3391123718 25.5199839296 H -10.7734443552 -0.6695789560 25.1667344205 H -10.0162926621 0.8661702288 24.8346592893 H -10.2562524760 0.2516121549 26.4739532573 23 # ORCA AIMD Position Step 1991, t=1991.00 fs, E_Pot=-756.30178823 Hartree Al 5.2766687552 0.8729259520 -4.0435634016 O 5.4787642614 2.7921550112 -3.6401896114 H 6.2733546659 3.3614851723 -3.4983344758 H 4.7593692053 3.1066512091 -3.0641456780 O 7.0687233427 1.0527271624 -4.8010321005 H 7.1958154511 1.4072333014 -5.6978643227 H 7.9332319117 0.7078997966 -4.4785672687 O 3.7145648944 0.7242744737 -3.3351240586 H 2.8075354647 0.7878169384 -3.6937658639 H -11.5060368237 0.8329883276 25.5663863084 O 5.2046425982 -0.9643679203 -4.8569847912 H 5.8697954679 -1.6785537207 -4.9687849815 H 4.3651183950 -1.4084093972 -4.5857872210 O 4.8410403972 1.5638943662 -5.9489680916 H 4.4397041938 0.9460766944 -6.5974344432 H 4.3580663536 2.4131504289 -6.0732360889 O 6.1048872421 0.1750261882 -2.3928150519 H 6.7628572980 0.4862632098 -1.7485721514 H 5.3648054820 -0.2033007346 -1.8612465740 N -10.6092808214 0.3398388306 25.5023125480 H -10.7514553659 -0.6729345262 25.1691741665 H -10.0000067523 0.8640774970 24.8278929150 H -10.2479017014 0.2626879372 26.4618121547 23 # ORCA AIMD Position Step 1992, t=1992.00 fs, E_Pot=-756.30258429 Hartree Al 5.2833123364 0.8728108249 -4.0459423234 O 5.4856181427 2.7914463387 -3.6425266259 H 6.2752544334 3.3563661755 -3.5006458133 H 4.7556965742 3.1108353393 -3.0714346712 O 7.0745366656 1.0536466063 -4.8050472356 H 7.2010625981 1.4059022863 -5.7024143816 H 7.9343332322 0.7012020368 -4.4757476799 O 3.7207113181 0.7241312559 -3.3373439824 H 2.8181402819 0.7908626554 -3.7008227934 H -11.4998361602 0.8097554651 25.5580280854 O 5.2112022554 -0.9638093846 -4.8617072641 H 5.8721196850 -1.6803104789 -4.9727014363 H 4.3634813841 -1.4075818210 -4.5980029426 O 4.8481572422 1.5644539039 -5.9550203872 H 4.4499883156 0.9512974183 -6.6121690855 H 4.3668144826 2.4187699144 -6.0745598202 O 6.1129776900 0.1748810139 -2.3986166062 H 6.7697133794 0.4927552928 -1.7504245162 H 5.3773484437 -0.1986583456 -1.8605709226 N -10.5943654802 0.3396217957 25.4840498442 H -10.7294581517 -0.6644163270 25.1724967961 H -9.9830172694 0.8594266080 24.8257912298 H -10.2336143999 0.2764211209 26.4499386689 23 # ORCA AIMD Position Step 1993, t=1993.00 fs, E_Pot=-756.30299120 Hartree Al 5.2899392578 0.8727469641 -4.0485434406 O 5.4924059378 2.7906300634 -3.6447708737 H 6.2770791393 3.3517327815 -3.5030219366 H 4.7506737003 3.1168869608 -3.0772936698 O 7.0806142535 1.0543259667 -4.8086549537 H 7.2067031199 1.4060753810 -5.7116184933 H 7.9341276465 0.6950364028 -4.4742083439 O 3.7268150063 0.7239841732 -3.3396301542 H 2.8302873711 0.7938278559 -3.7060866276 H -11.5004897819 0.7890514425 25.5466977391 O 5.2174590824 -0.9632671216 -4.8662707578 H 5.8759370144 -1.6818785188 -4.9772863708 H 4.3641786033 -1.4053866495 -4.6109638991 O 4.8551010152 1.5650236010 -5.9609824791 H 4.4608050858 0.9557309167 -6.6272666220 H 4.3771928847 2.4233297010 -6.0750801338 O 6.1209004507 0.1746706766 -2.4044984032 H 6.7793720474 0.5010781128 -1.7516797956 H 5.3880289451 -0.1945926000 -1.8592954635 N -10.5795310522 0.3385450469 25.4657519228 H -10.7075033932 -0.6486228888 25.1746656263 H -9.9640518894 0.8544416950 24.8251491471 H -10.2140588391 0.2926478087 26.4368261680 23 # ORCA AIMD Position Step 1994, t=1994.00 fs, E_Pot=-756.30238631 Hartree Al 5.2965421282 0.8727311523 -4.0513732038 O 5.4987998087 2.7896832626 -3.6468185214 H 6.2810266513 3.3492750705 -3.5050049222 H 4.7473231503 3.1234891134 -3.0839024681 O 7.0869139159 1.0548243454 -4.8119730149 H 7.2127357726 1.4068050468 -5.7232528144 H 7.9332539242 0.6893830139 -4.4741798027 O 3.7329947479 0.7238320091 -3.3419463828 H 2.8420544597 0.7968079733 -3.7102574593 H -11.5055144307 0.7709327081 25.5317093348 O 5.2233676008 -0.9627578694 -4.8706686053 H 5.8812400471 -1.6832936352 -4.9824963116 H 4.3679166863 -1.4015273048 -4.6247664625 O 4.8618451392 1.5656013670 -5.9668773287 H 4.4724058569 0.9600970969 -6.6420063720 H 4.3893324399 2.4262434261 -6.0749731856 O 6.1287904847 0.1744565691 -2.4102969664 H 6.7898682869 0.5102761695 -1.7545134085 H 5.3967505040 -0.1911953773 -1.8576882981 N -10.5649425164 0.3370181590 25.4480273128 H -10.6858178066 -0.6332242323 25.1730943329 H -9.9419176501 0.8514057141 24.8225787983 H -10.1904619775 0.3110095215 26.4208458022 23 # ORCA AIMD Position Step 1995, t=1995.00 fs, E_Pot=-756.30163746 Hartree Al 5.3031175390 0.8727597460 -4.0544361618 O 5.5045947978 2.7886234631 -3.6485902739 H 6.2881196969 3.3498022001 -3.5063763511 H 4.7479628723 3.1295700327 -3.0928532060 O 7.0933713364 1.0552440164 -4.8152069120 H 7.2189797285 1.4067570740 -5.7340395347 H 7.9329287131 0.6839333799 -4.4755987728 O 3.7393748538 0.7236714311 -3.3442556885 H 2.8514971000 0.7999155765 -3.7140769150 H -11.5106618042 0.7547167388 25.5125298421 O 5.2289933744 -0.9622769174 -4.8749255277 H 5.8876265666 -1.6842186361 -4.9882240399 H 4.3740885083 -1.3964306738 -4.6391295779 O 4.8684047299 1.5661378469 -5.9727157012 H 4.4849414743 0.9650186817 -6.6557983501 H 4.4028685072 2.4277875113 -6.0745540555 O 6.1367396062 0.1742809575 -2.4158461850 H 6.7993067500 0.5193674253 -1.7608645023 H 5.4040980418 -0.1882067164 -1.8563778513 N -10.5507942723 0.3356379082 25.4313289630 H -10.6645618292 -0.6265993042 25.1654186518 H -9.9164891046 0.8516778222 24.8157095757 H -10.1642611189 0.3309134699 26.4010052343 23 # ORCA AIMD Position Step 1996, t=1996.00 fs, E_Pot=-756.30180689 Hartree Al 5.3096619269 0.8728279195 -4.0577349061 O 5.5098002061 2.7875134232 -3.6500592151 H 6.2975849781 3.3527911020 -3.5072829963 H 4.7533252992 3.1347000397 -3.1045470112 O 7.0999169750 1.0556785212 -4.8185376193 H 7.2252697625 1.4048430304 -5.7412414440 H 7.9344409131 0.6782813631 -4.4782690852 O 3.7460176005 0.7235016354 -3.3465441166 H 2.8576672687 0.8032004841 -3.7179081721 H -11.5117571936 0.7397352597 25.4889429750 O 5.2344843618 -0.9617952066 -4.8790862507 H 5.8944813336 -1.6841379029 -4.9943304864 H 4.3810017303 -1.3910995495 -4.6534967753 O 4.8748334116 1.5665603123 -5.9784802695 H 4.4983352716 0.9707820021 -6.6684293723 H 4.4170575455 2.4289485379 -6.0742225195 O 6.1447605801 0.1741518521 -2.4210370541 H 6.8066770691 0.5277627783 -1.7716452843 H 5.4110114202 -0.1851896336 -1.8561470877 N -10.5371911646 0.3348687203 25.4157842126 H -10.6434245016 -0.6335464152 25.1506487271 H -9.8893574908 0.8550616670 24.8039183509 H -10.1368097212 0.3515662802 26.3774108536 23 # ORCA AIMD Position Step 1997, t=1997.00 fs, E_Pot=-756.30235068 Hartree Al 5.3161679309 0.8729294364 -4.0612695267 O 5.5146234962 2.7864343488 -3.6512603018 H 6.3072882270 3.3566879311 -3.5081651964 H 4.7623229659 3.1392120412 -3.1180878291 O 7.1065015293 1.0561689222 -4.8220356369 H 7.2315861633 1.4006533252 -5.7437791825 H 7.9385543860 0.6721887234 -4.4820795167 O 3.7528853057 0.7233278683 -3.3488317241 H 2.8611289946 0.8065922175 -3.7215129716 H -11.5060845202 0.7257957434 25.4611671738 O 5.2400053520 -0.9612647519 -4.8831963192 H 5.9012403934 -1.6826525720 -5.0006886563 H 4.3866058019 -1.3867273057 -4.6672435265 O 4.8812043781 1.5668080142 -5.9841207424 H 4.5122402850 0.9772464412 -6.6801485690 H 4.4310495270 2.4309391497 -6.0743869573 O 6.1527872458 0.1740447424 -2.4258542405 H 6.8122049319 0.5354728406 -1.7864152942 H 5.4183420231 -0.1817650444 -1.8576181096 N -10.5241066972 0.3347553421 25.4011569935 H -10.6214460166 -0.6520454743 25.1299198970 H -9.8635380332 0.8600088891 24.7881018431 H -10.1091988313 0.3720689583 26.3513257871 23 # ORCA AIMD Position Step 1998, t=1998.00 fs, E_Pot=-756.30216755 Hartree Al 5.3226215292 0.8730557272 -4.0650375825 O 5.5193767338 2.7854409440 -3.6522822911 H 6.3149101298 3.3597394975 -3.5095412676 H 4.7724044528 3.1440803711 -3.1316384335 O 7.1131177805 1.0566876520 -4.8256307588 H 7.2380930070 1.3945730574 -5.7426061489 H 7.9451684556 0.6657310256 -4.4871290782 O 3.7598658886 0.7231609861 -3.3511688505 H 2.8636755315 0.8099201248 -3.7241661736 H -11.4930390347 0.7132713898 25.4298261491 O 5.2456644528 -0.9606360087 -4.8872837721 H 5.9076123929 -1.6797183982 -5.0072232081 H 4.3894804679 -1.3841775864 -4.6799607064 O 4.8875852936 1.5668635018 -5.9895671037 H 4.5261421903 0.9839622824 -6.6915828705 H 4.4442341537 2.4345941671 -6.0753807498 O 6.1607078441 0.1739120831 -2.4303849752 H 6.8172435653 0.5431210223 -1.8035363580 H 5.4265016011 -0.1777740943 -1.8609718736 N -10.5113864451 0.3349515759 25.3869699853 H -10.5974091128 -0.6747982711 25.1059720498 H -9.8423626611 0.8644880868 24.7697645450 H -10.0821810103 0.3915959439 26.3248343882 23 # ORCA AIMD Position Step 1999, t=1999.00 fs, E_Pot=-756.30138844 Hartree Al 5.3290142156 0.8731970650 -4.0690400269 O 5.5243482509 2.7845383270 -3.6532356143 H 6.3190142013 3.3607605851 -3.5118032609 H 4.7805646308 3.1504815678 -3.1431544917 O 7.1198022618 1.0571472609 -4.8291366334 H 7.2450921851 1.3876446890 -5.7403866694 H 7.9534015596 0.6592952948 -4.4936975085 O 3.7668349027 0.7230123309 -3.3536051849 H 2.8672552983 0.8129951651 -3.7251034671 H -11.4741358834 0.7030115126 25.3958278947 O 5.2514598849 -0.9598759638 -4.8913506257 H 5.9136635262 -1.6757182293 -5.0139270932 H 4.3896458662 -1.3836002805 -4.6916173655 O 4.8940184684 1.5667678004 -5.9947528324 H 4.5395169944 0.9904085403 -6.7034449274 H 4.4564767803 2.4398878084 -6.0774229479 O 6.1684124739 0.1737055138 -2.4347917602 H 6.8236987860 0.5516598893 -1.8207781279 H 5.4353504913 -0.1733428568 -1.8658370527 N -10.4987591393 0.3349687777 25.3727004546 H -10.5704314951 -0.6934969730 25.0819084019 H -9.8284278409 0.8667861435 24.7501968826 H -10.0563042651 0.4094935148 26.3001111707 23 # ORCA AIMD Position Step 2000, t=2000.00 fs, E_Pot=-756.30103518 Hartree Al 5.3353358307 0.8733431699 -4.0732763214 O 5.5296701284 2.7836956876 -3.6541972997 H 6.3196883863 3.3596148083 -3.5150923051 H 4.7848117345 3.1590914697 -3.1513943513 O 7.1266137168 1.0574406237 -4.8323315863 H 7.2528847803 1.3811330627 -5.7403903756 H 7.9620637013 0.6533738807 -4.5020582202 O 3.7737189627 0.7228897105 -3.3561735198 H 2.8730972817 0.8156889308 -3.7238682081 H -11.4525594816 0.6961168517 25.3602160236 O 5.2572825891 -0.9589768992 -4.8953764705 H 5.9197471653 -1.6713551430 -5.0208506396 H 4.3885878525 -1.3844127889 -4.7025187447 O 4.9005096125 1.5666037021 -5.9996379508 H 4.5520117803 0.9962711340 -6.7161874416 H 4.4681046214 2.4459253891 -6.0806158232 O 6.1758508301 0.1734030517 -2.4392479214 H 6.8330544604 0.5618563428 -1.8362577617 H 5.4442724410 -0.1688154306 -1.8713563400 N -10.4858837294 0.3343942282 25.3579573210 H -10.5402713794 -0.7022308421 25.0601906918 H -9.8228632486 0.8660581075 24.7299406182 H -10.0321531344 0.4253274692 26.2786531652