Task GeometryOptimization
GeometryOptimization
    Method FIRE
End
System
    Atoms
        C -7.4108058069427 4.70870272159593 3.65096609619454 adf.R=2.00
        C -6.81145722169776 5.54570700829681 4.60726782167172 adf.R=2.00
        C -5.49847348494117 5.33225397481521 5.01742596868279 adf.R=2.00
        C -4.72664396919849 4.30737584185125 4.45262891084282 adf.R=2.00
        C -5.29868885407352 3.51200417149457 3.45033439885133 adf.R=2.00
        C -6.63200922032699 3.68724626380748 3.08771498053879 adf.R=2.00
        H -7.40370333029209 6.32853530031458 5.0854451931276 adf.R=1.30
        H -5.06717863471168 5.94818050618015 5.8094414377983 adf.R=1.30
        H -4.25484816473712 3.17853656754862 6.79746960858133 adf.R=1.30
        H -4.70737183772682 2.72034592410899 2.98486979843302 adf.R=1.30
        C -3.39007311363267 3.99757209315434 5.01389530942686 adf.R=2.00
        C -2.20316285484826 4.27249852705389 4.33110503635271 adf.R=2.00
        C -0.95557299780357 3.97993308719671 4.89090781823073 adf.R=2.00
        C -0.91129693544035 3.34287530127894 6.15297098673143 adf.R=2.00
        C -2.10279965783201 3.03580176559532 6.85231261753709 adf.R=2.00
        C -3.32162981028192 3.39521318839767 6.27640021802851 adf.R=2.00
        H -2.26473086409335 4.7267751512489 3.34028409118459 adf.R=1.30
        C 0.31803949130404 4.20863020440627 4.09859583661864 adf.R=2.00
        H 2.69073910209012 -2.31553299459034 10.63692156420233 adf.R=1.30
        C -2.0268100418689 2.34145300856663 8.200117612975379 adf.R=2.00
        C 0.55330812761439 2.96494095700857 3.23278144570742 adf.R=2.00
        H 1.16362316874797 4.27542495837909 4.79911640481305 adf.R=1.30
        C 0.31157000351784 5.50558621523432 3.2835182379021 adf.R=2.00
        H -1.13587831511161 1.68647690737603 8.17494081874003 adf.R=1.30
        C -3.23906018033395 1.45695344441622 8.509291558248981 adf.R=2.00
        C -1.79069584209591 3.37460608578411 9.316061395310079 adf.R=2.00
        H -0.8737347809366 3.95166388059974 9.133156966071329 adf.R=1.30
        H -1.6995500044495 2.87501990714758 10.29304113578857 adf.R=1.30
        H -2.63483881134411 4.08173133467295 9.359024246875389 adf.R=1.30
        H -4.1490463175615 2.05417709875602 8.676551546029829 adf.R=1.30
        H -3.05100646284407 0.87651153498012 9.425280258311311 adf.R=1.30
        H -3.44372873079748 0.74916964586469 7.69067980197553 adf.R=1.30
        H 1.26566207060199 5.61971511891085 2.74661657055089 adf.R=1.30
        H 0.17123427946844 6.3779019964597 3.93955123038192 adf.R=1.30
        H -0.48761932862942 5.51492764648574 2.52968048672186 adf.R=1.30
        H 1.49110411763388 3.03620659302899 2.6600757296074 adf.R=1.30
        H -0.28263891771831 2.82146762223735 2.53225117781731 adf.R=1.30
        H 0.60975277814371 2.07618175703937 3.87676632816597 adf.R=1.30
        N 0.29103242643143 2.78225236195814 6.63387579992055 adf.R=1.83
        C 1.32325184251162 3.41250358912217 7.14817681322931 adf.R=2.00
        H -1.99833060280083 0.9841079490669 5.63567932751613 adf.R=1.30
        H -1.68729963194233 -0.6234819835887 5.87951630663229 adf.R=1.30
        H -1.25807763254857 0.0902188911071 4.46849033115553 adf.R=1.30
        C 2.56813802458207 2.82293855689683 7.45505924791956 adf.R=2.00
        C 2.99595509879268 1.514225616219 7.19508226615197 adf.R=2.00
        N 2.24460769825093 0.5159772201784 6.73092156814362 adf.R=1.83
        Cu 0.44618744888404 0.7999653274924901 6.24005405396486 adf.R=1.883
        C 1.29586942295764 4.91907358790698 7.45726024685125 adf.R=2.00
        F 0.07998179421764 5.49440381638766 7.31437734776902 adf.R=1.72
        C 4.48605857337007 1.24289170179922 7.44643006902753 adf.R=2.00
        H 4.73634777695528 -12.48796271617227 2.82677360387667 adf.R=1.30
        F 2.164109874414 5.60594786706938 6.64663647620212 adf.R=1.72
        F 1.69743669722245 5.15561981494609 8.74659477544512 adf.R=1.72
        H 3.30364195392922 3.49093630545065 7.89149873829059 adf.R=1.30
        F 5.1363093682693 0.94497211304213 6.28292771296299 adf.R=1.72
        F 4.67978479516105 0.19298054198923 8.295899898499851 adf.R=1.72
        F 5.14488463206248 2.30502137052417 7.99550581724163 adf.R=1.72
        C 2.78393797221409 -0.73893165450111 6.30191811596086 adf.R=2.00
        C 3.13659896467404 -0.88613519148255 4.94760911842075 adf.R=2.00
        C 2.81886004093655 -1.84219458330866 7.18025439971828 adf.R=2.00
        C 3.52810102945816 -2.13951576174187 4.48112409175191 adf.R=2.00
        C 2.90352615207805 0.23001286868345 3.9558278823909 adf.R=2.00
        C 3.22223072616733 -3.08052060496526 6.67427281153211 adf.R=2.00
        C 2.29384432026666 -1.69381975300729 8.5959695242863 adf.R=2.00
        C 3.5691148851945 -3.25156009633054 5.32454263337246 adf.R=2.00
        H 3.78775785569007 -2.26801746797887 3.42764370441698 adf.R=1.30
        C 4.1470665337308 0.58414347669099 3.14083178240956 adf.R=2.00
        H 2.61349579866142 1.13552932536111 4.51148779076914 adf.R=1.30
        C 1.70788320844513 -0.202035084085 3.09251518547177 adf.R=2.00
        H 3.21926646406122 -3.95497460543675 7.3264131133001 adf.R=1.30
        H 2.42579891539318 -0.64025572565111 8.88763484570536 adf.R=1.30
        C 3.03677825591888 -2.5582407483827 9.620253270731141 adf.R=2.00
        C 0.78136012348627 -1.98196814498814 8.60600235985572 adf.R=2.00
        N -1.29295527091674 0.2423341469494 5.48608679584358 adf.R=1.83
        C 3.87114447135682 -4.5899618276532 4.777101595487 adf.R=2.00
        H 3.91977115426109 1.40713951966705 2.44872205380289 adf.R=1.30
        H 4.508184907092 -0.26909892159122 2.54928241017221 adf.R=1.30
        H 4.12171429657204 -2.3803100006739 9.56808961464291 adf.R=1.30
        H 0.25853511791345 -1.31833751301495 7.89702038083188 adf.R=1.30
        H 0.35829119063004 -1.81648831815527 9.609224968592059 adf.R=1.30
        H 0.58771971998506 -3.02462638556143 8.306269877256391 adf.R=1.30
        C 4.79229194629049 -5.44644042383087 5.39949630404204 adf.R=2.00
        C 3.19083878920407 -5.06028782410644 3.63963266207731 adf.R=2.00
        C 5.0070903345224 -6.73599232904642 4.91899311509515 adf.R=2.00
        H 5.34246956971416 -5.09488102388203 6.27494179784157 adf.R=1.30
        C 3.37333680483796 -6.36390047040861 3.19100696711517 adf.R=2.00
        H 2.47392226003476 -4.41204960077837 3.13046069733564 adf.R=1.30
        C 4.27932154359121 -7.22723678788511 3.82183839735002 adf.R=2.00
        H 5.71143424391943 -7.39321574506787 5.4332000749096 adf.R=1.30
        H 2.79151062778409 -6.72688804315703 2.3473586426977 adf.R=1.30
        C 4.40993570706067 -8.64605393690897 3.42877831892698 adf.R=2.00
        C 3.26668227513632 -9.44116867154845 3.25004602526866 adf.R=2.00
        C 5.6741038621872 -9.25064229287142 3.32628782276117 adf.R=2.00
        C 3.38338301091951 -10.8163562822136 3.0450682011844 adf.R=2.00
        H 2.27747879709523 -8.98241175718414 3.30598975960222 adf.R=1.30
        C 5.78934140473705 -10.62289994635256 3.11925013810229 adf.R=2.00
        H 6.56981785484553 -8.630618374709989 3.39910309061062 adf.R=1.30
        C 4.64363953463715 -11.41432939119244 2.99919177318603 adf.R=2.00
        H 2.48550156791724 -11.42159873284445 2.90746471717205 adf.R=1.30
        H 6.77748601050303 -11.07636964244776 3.02562110757861 adf.R=1.30
        H 4.96218813148427 0.90749279024112 3.80321892374838 adf.R=1.30
        H 1.40549810331233 0.58222250617494 2.39130854572092 adf.R=1.30
        H 0.85093126827376 -0.44154665552287 3.7425357229573 adf.R=1.30
        H 1.94590192437172 -1.11006345125872 2.52222492709726 adf.R=1.30
        H 2.85493551701812 -3.63241133661179 9.45752712160858 adf.R=1.30
        H -5.92461426 9.56163031 0.0 region=Region_1 adf.R=1.30
        C -8.60869795 0.05282067 0.0 region=Region_1 adf.R=2.00
        C -9.98772177 0.05588335 0.0 region=Region_1 adf.R=2.00
        H -1.9401241 -0.8893839 0.0 region=Region_1 adf.R=1.30
        C -7.86834562 1.24784529 0.0 region=Region_1 adf.R=2.00
        C -8.57360703 2.48082433 0.0 region=Region_1 adf.R=2.00
        C -10.00487164 2.48261344 0.0 region=Region_1 adf.R=2.00
        C -10.72178793 1.25223992 0.0 region=Region_1 adf.R=2.00
        C -7.85388343 3.71674382 0.0 region=Region_1 adf.R=2.00
        C -8.56157589 4.94145949 0.0 region=Region_1 adf.R=2.00
        C -9.994612529999999 4.94511742 0.0 region=Region_1 adf.R=2.00
        C -10.70862494 3.72509577 0.0 region=Region_1 adf.R=2.00
        C -7.84741254 6.17822903 0.0 region=Region_1 adf.R=2.00
        C -8.55475755 7.41404718 0.0 region=Region_1 adf.R=2.00
        C -10.00339492 7.42124937 0.0 region=Region_1 adf.R=2.00
        C -10.70434192 6.18612107 0.0 region=Region_1 adf.R=2.00
        C -7.81371637 8.607615040000001 0.0 region=Region_1 adf.R=2.00
        C 5.0463364 -13.54337952 0.0 region=Region_1 adf.R=2.00
        C 2.89217104 -7.39817211 0.0 region=Region_1 adf.R=2.00
        C 4.33320688 -12.30533408 0.0 region=Region_1 adf.R=2.00
        C -10.74482817 8.62141201 0.0 region=Region_1 adf.R=2.00
        C 2.87906839 4.90027614 0.0 region=Region_1 adf.R=2.00
        C 0.05473828 -4.94740925 0.0 region=Region_1 adf.R=2.00
        C -2.14245744 8.59148272 0.0 region=Region_1 adf.R=2.00
        H -1.01857502 -12.34292538 0.0 region=Region_1 adf.R=1.30
        C 4.29452839 4.85875679 0.0 region=Region_1 adf.R=2.00
        C 2.16147316 3.68185144 0.0 region=Region_1 adf.R=2.00
        H 0.26593925 9.55358406 0.0 region=Region_1 adf.R=1.30
        C 0.74050126 -3.7272573 0.0 region=Region_1 adf.R=2.00
        C 0.05556577 -2.49020022 0.0 region=Region_1 adf.R=2.00
        H -3.80821098 -0.9198725800000001 0.0 region=Region_1 adf.R=1.30
        C -14.27951117 7.40078666 0.0 region=Region_1 adf.R=2.00
        H -16.06116785 6.22243762 0.0 region=Region_1 adf.R=1.30
        H -4.02394588 9.557630209999999 0.0 region=Region_1 adf.R=1.30
        C 0.7159138900000001 -1.2721114 0.0 region=Region_1 adf.R=2.00
        C 6.44234174 1.15934494 0.0 region=Region_1 adf.R=2.00
        C 0.0 0.0 0.0 region=Region_1 adf.R=2.00
        C -1.39443947 0.04607194 0.0 region=Region_1 adf.R=2.00
        H -8.31826395 9.57123178 0.0 region=Region_1 adf.R=1.30
        C 0.72439161 1.22076181 0.0 region=Region_1 adf.R=2.00
        C 7.16025886 -9.858295330000001 0.0 region=Region_1 adf.R=2.00
        C 6.47870903 -11.06970971 0.0 region=Region_1 adf.R=2.00
        C 2.90472042 -12.30817004 0.0 region=Region_1 adf.R=2.00
        C 2.19644605 -13.548748 0.0 region=Region_1 adf.R=2.00
        C 2.85630899 7.38416431 0.0 region=Region_1 adf.R=2.00
        C 2.16993608 6.1559433 0.0 region=Region_1 adf.R=2.00
        C 5.01408029 1.19801943 0.0 region=Region_1 adf.R=2.00
        C 7.13094751 -0.01639395 0.0 region=Region_1 adf.R=2.00
        C 4.2996897 2.43158328 0.0 region=Region_1 adf.R=2.00
        H -6.19744322 -0.91366475 0.0 region=Region_1 adf.R=1.30
        H 8.226199169999999 -2.46333948 0.0 region=Region_1 adf.R=1.30
        C 7.14759402 -4.93252654 0.0 region=Region_1 adf.R=2.00
        C 0.73908796 -6.17768882 0.0 region=Region_1 adf.R=2.00
        H 2.71403657 9.527107579999999 0.0 region=Region_1 adf.R=1.30
        C 6.47040949 -6.16469932 0.0 region=Region_1 adf.R=2.00
        C 2.87001761 2.43636859 0.0 region=Region_1 adf.R=2.00
        C 2.15382686 1.21201135 0.0 region=Region_1 adf.R=2.00
        C 6.47600427 -8.6182695 0.0 region=Region_1 adf.R=2.00
        H -14.81036194 8.35493087 0.0 region=Region_1 adf.R=1.30
        C 2.18832752 -8.62744157 0.0 region=Region_1 adf.R=2.00
        C 4.97677755 3.67496304 0.0 region=Region_1 adf.R=2.00
        C 5.02686446 -6.16674163 0.0 region=Region_1 adf.R=2.00
        H -8.104056030000001 -0.91065663 0.0 region=Region_1 adf.R=1.30
        C 6.44433022 -1.2676602 0.0 region=Region_1 adf.R=2.00
        C 7.16453683 -12.33045399 0.0 region=Region_1 adf.R=2.00
        H 8.24925706 -7.39104689 0.0 region=Region_1 adf.R=1.30
        C -12.93251076 0.07361574 0.0 region=Region_1 adf.R=2.00
        C 2.16530427 8.584148430000001 0.0 region=Region_1 adf.R=2.00
        C 6.47995646 -13.51099637 0.0 region=Region_1 adf.R=2.00
        C -14.333229 0.10126522 0.0 region=Region_1 adf.R=2.00
        C 5.03377738 -8.621525610000001 0.0 region=Region_1 adf.R=2.00
        H -10.499551 -0.90418508 0.0 region=Region_1 adf.R=1.30
        C 4.32390658 -7.39486401 0.0 region=Region_1 adf.R=2.00
        C -12.17764276 1.25329473 0.0 region=Region_1 adf.R=2.00
        C -12.8640924 2.50277022 0.0 region=Region_1 adf.R=2.00
        H -12.66804697 9.569349190000001 0.0 region=Region_1 adf.R=1.30
        H 8.239490780000001 -4.92413319 0.0 region=Region_1 adf.R=1.30
        C -14.30013426 2.52611115 0.0 region=Region_1 adf.R=2.00
        C -15.01370203 1.30407016 0.0 region=Region_1 adf.R=2.00
        C -14.96925913 6.22578414 0.0 region=Region_1 adf.R=2.00
        C 2.88619305 -4.94525032 0.0 region=Region_1 adf.R=2.00
        C 2.18240875 -6.17290814 0.0 region=Region_1 adf.R=2.00
        H 8.25218813 -9.857272679999999 0.0 region=Region_1 adf.R=1.30
        C -12.12596291 8.621810229999999 0.0 region=Region_1 adf.R=2.00
        C 0.07345955999999999 -12.34422354 0.0 region=Region_1 adf.R=2.00
        C -12.14217184 3.72715048 0.0 region=Region_1 adf.R=2.00
        H -10.23345305 9.58156048 0.0 region=Region_1 adf.R=1.30
        C -12.84459812 4.95646854 0.0 region=Region_1 adf.R=2.00
        H -12.44085086 -0.89726922 0.0 region=Region_1 adf.R=1.30
        H -14.88560593 -0.83995555 0.0 region=Region_1 adf.R=1.30
        C 0.76262507 -13.52200158 0.0 region=Region_1 adf.R=2.00
        H -1.63105543 9.55108199 0.0 region=Region_1 adf.R=1.30
        C -14.28259318 4.96764939 0.0 region=Region_1 adf.R=2.00
        C 4.31843655 -14.74758957 0.0 region=Region_1 adf.R=2.00
        C -4.310113 0.04479794 0.0 region=Region_1 adf.R=2.00
        C -5.6878385 0.04697622 0.0 region=Region_1 adf.R=2.00
        C 5.00574605 -1.25745578 0.0 region=Region_1 adf.R=2.00
        C 4.29490299 -0.02730442 0.0 region=Region_1 adf.R=2.00
        C 2.86118107 -0.02509589 0.0 region=Region_1 adf.R=2.00
        C -3.57033762 1.23855381 0.0 region=Region_1 adf.R=2.00
        C 2.15461382 -1.25531688 0.0 region=Region_1 adf.R=2.00
        C 2.92896923 -14.75022016 0.0 region=Region_1 adf.R=2.00
        C -4.27634595 2.47200573 0.0 region=Region_1 adf.R=2.00
        C -5.70774645 2.47546327 0.0 region=Region_1 adf.R=2.00
        C -14.9751643 3.76331724 0.0 region=Region_1 adf.R=2.00
        C 0.75428411 -11.08109382 0.0 region=Region_1 adf.R=2.00
        C -6.42077716 1.24554591 0.0 region=Region_1 adf.R=2.00
        C -3.55958561 3.7077153 0.0 region=Region_1 adf.R=2.00
        C 0.06748206 -9.872768199999999 0.0 region=Region_1 adf.R=2.00
        H -16.06722909 3.77102925 0.0 region=Region_1 adf.R=1.30
        C -4.26958604 4.93003975 0.0 region=Region_1 adf.R=2.00
        C -5.70398985 4.93426438 0.0 region=Region_1 adf.R=2.00
        H -16.10506805 1.3269895 0.0 region=Region_1 adf.R=1.30
        H -1.0372356 -4.94635705 0.0 region=Region_1 adf.R=1.30
        C -6.42007159 3.71357522 0.0 region=Region_1 adf.R=2.00
        C -3.55054076 6.16624058 0.0 region=Region_1 adf.R=2.00
        H 8.22249534 -0.01027153 0.0 region=Region_1 adf.R=1.30
        H -1.03159203 -2.53417935 0.0 region=Region_1 adf.R=1.30
        C -4.25701383 7.39819071 0.0 region=Region_1 adf.R=2.00
        C -5.70398035 7.4023242 0.0 region=Region_1 adf.R=2.00
        C 0.74627694 -8.63044663 0.0 region=Region_1 adf.R=2.00
        C 0.05884437 -7.40930113 0.0 region=Region_1 adf.R=2.00
        C -6.4165009 6.17305156 0.0 region=Region_1 adf.R=2.00
        C -3.51924432 8.59463257 0.0 region=Region_1 adf.R=2.00
        H -1.03306214 -7.41084632 0.0 region=Region_1 adf.R=1.30
        H -1.02442205 -9.87545759 0.0 region=Region_1 adf.R=1.30
        C 7.13441668 -2.47426543 0.0 region=Region_1 adf.R=2.00
        C 6.45680573 -3.71229186 0.0 region=Region_1 adf.R=2.00
        H 8.256564409999999 -12.32553825 0.0 region=Region_1 adf.R=1.30
        C 7.15730516 -7.39414265 0.0 region=Region_1 adf.R=2.00
        C -6.43585271 8.601889269999999 0.0 region=Region_1 adf.R=2.00
        C 5.03913668 -11.07696714 0.0 region=Region_1 adf.R=2.00
        C 0.01328533 2.4587324 0.0 region=Region_1 adf.R=2.00
        C -1.41162191 2.47083287 0.0 region=Region_1 adf.R=2.00
        C 4.32975365 -9.848741990000001 0.0 region=Region_1 adf.R=2.00
        C -2.11912287 1.23563093 0.0 region=Region_1 adf.R=2.00
        C 0.7286872 3.69048133 0.0 region=Region_1 adf.R=2.00
        C 4.31624837 -4.94224411 0.0 region=Region_1 adf.R=2.00
        C 0.02211564 4.91968287 0.0 region=Region_1 adf.R=2.00
        C -1.40785601 4.92470351 0.0 region=Region_1 adf.R=2.00
        C -2.12400189 3.7046771 0.0 region=Region_1 adf.R=2.00
        C 0.74248443 6.15579947 0.0 region=Region_1 adf.R=2.00
        C 0.04189457 7.39765006 0.0 region=Region_1 adf.R=2.00
        C -1.40980007 7.39403155 0.0 region=Region_1 adf.R=2.00
        C -2.11985265 6.16477665 0.0 region=Region_1 adf.R=2.00
        C 0.77390923 8.59253421 0.0 region=Region_1 adf.R=2.00
        C -12.13103908 6.18488142 0.0 region=Region_1 adf.R=2.00
        C -12.84871946 7.41675472 0.0 region=Region_1 adf.R=2.00
        C 2.8980314 -9.851832529999999 0.0 region=Region_1 adf.R=2.00
        C 2.19387767 -11.08245369 0.0 region=Region_1 adf.R=2.00
        C 5.01473133 -3.71067752 0.0 region=Region_1 adf.R=2.00
        C 4.30276699 -2.4857642 0.0 region=Region_1 adf.R=2.00
        C 2.87015566 -2.48498757 0.0 region=Region_1 adf.R=2.00
        C 2.1774203 -3.7177154 0.0 region=Region_1 adf.R=2.00
        H 6.06322219 3.71101976 0.0 region=Region_1 adf.R=1.30
        H 4.87382493 5.77844067 0.0 region=Region_1 adf.R=1.30
        H 7.00819339 2.08778755 0.0 region=Region_1 adf.R=1.30
        H 3.94333256 7.41111639 0.0 region=Region_1 adf.R=1.30
        H 7.02442844 -14.45794774 0.0 region=Region_1 adf.R=1.30
        H 4.86095509 -15.69549388 0.0 region=Region_1 adf.R=1.30
        H 0.22159226 -14.47083229 0.0 region=Region_1 adf.R=1.30
        H 2.39005815 -15.70016788 0.0 region=Region_1 adf.R=1.30
        C -8.84686967825483 4.86408340799605 3.33725355100527 adf.R=2.00
        C -9.42063841434571 6.14145942352232 3.21673161767723 adf.R=2.00
        C -10.79648107671419 6.28952676099753 3.05502074313788 adf.R=2.00
        C -11.62375883655683 5.16543932632777 2.9983299091441 adf.R=2.00
        C -11.05807086111564 3.890723629891 3.06131323509768 adf.R=2.00
        C -9.681853277116801 3.74019697200226 3.22902793816688 adf.R=2.00
        H -8.77582510091575 7.02232010254112 3.2213392294602 adf.R=1.30
        H -11.22327926728604 7.28735741011708 2.93266828317615 adf.R=1.30
        H -12.69882277774473 5.28292333316172 2.85264994144862 adf.R=1.30
        H -11.69096601942598 3.0062859894616 2.96209852284301 adf.R=1.30
        H -9.253051373085039 2.73893139087503 3.29907066275138 adf.R=1.30
        H -7.08277348959842 3.00805038285174 2.36775129799032 adf.R=1.30
    End
    BondOrders
         1 2 1.5
         1 6 1.5
         1 268 1.0
         2 3 1.5
         2 7 1.0
         3 4 1.5
         3 8 1.0
         4 5 1.5
         4 11 1.0
         5 6 1.5
         5 10 1.0
         6 279 1.0
         9 16 1.0
         11 12 1.5
         11 16 1.5
         12 13 1.5
         12 17 1.0
         13 14 1.5
         13 18 1.0
         14 15 1.5
         14 39 1.0
         15 16 1.5
         15 20 1.0
         18 21 1.0
         18 22 1.0
         18 23 1.0
         19 72 1.0
         20 24 1.0
         20 25 1.0
         20 26 1.0
         21 36 1.0
         21 37 1.0
         21 38 1.0
         23 33 1.0
         23 34 1.0
         23 35 1.0
         25 30 1.0
         25 31 1.0
         25 32 1.0
         26 27 1.0
         26 28 1.0
         26 29 1.0
         39 40 1.5
         40 44 1.5
         40 48 1.0
         41 74 1.0
         42 74 1.0
         43 74 1.0
         44 45 1.5
         44 54 1.0
         45 46 1.5
         45 50 1.0
         46 58 1.0
         47 39 1.0
         47 46 1.0
         47 74 1.0
         48 49 1.0
         48 52 1.0
         48 53 1.0
         50 55 1.0
         50 56 1.0
         50 57 1.0
         51 98 1.0
         58 59 1.5
         58 60 1.5
         59 61 1.5
         59 62 1.0
         60 63 1.5
         60 64 1.0
         61 65 1.5
         61 66 1.0
         62 67 1.0
         62 68 1.0
         62 69 1.0
         63 65 1.5
         63 70 1.0
         64 71 1.0
         64 72 1.0
         64 73 1.0
         65 75 1.0
         67 76 1.0
         67 77 1.0
         67 101 1.0
         69 102 1.0
         69 103 1.0
         69 104 1.0
         72 78 1.0
         72 105 1.0
         73 79 1.0
         73 80 1.0
         73 81 1.0
         75 82 1.5
         75 83 1.5
         82 84 1.5
         82 85 1.0
         83 86 1.5
         83 87 1.0
         84 88 1.5
         84 89 1.0
         86 88 1.5
         86 90 1.0
         88 91 1.0
         91 92 1.5
         91 93 1.5
         92 94 1.5
         92 95 1.0
         93 96 1.5
         93 97 1.0
         94 98 1.5
         94 99 1.0
         96 98 1.5
         96 100 1.0
         106 236 1.0
         107 108 2.0
         107 110 1.0
         107 168 1.0
         108 113 1.0
         108 177 1.0
         109 143 1.0
         110 111 2.0
         110 212 1.0
         111 112 1.0
         111 114 1.0
         112 113 2.0
         112 117 1.0
         113 179 1.0
         114 115 2.0
         114 220 1.0
         115 116 1.0
         115 118 1.0
         116 117 2.0
         116 121 1.0
         117 191 1.0
         118 119 2.0
         118 228 1.0
         119 120 1.0
         119 122 1.0
         120 121 2.0
         120 126 1.0
         121 252 1.0
         122 144 1.0
         122 236 2.0
         123 125 1.0
         123 174 2.0
         123 199 1.0
         124 165 1.5
         124 178 1.0
         124 187 1.5
         125 148 1.5
         125 237 1.5
         126 189 2.0
         126 192 1.0
         127 131 1.5
         127 132 1.5
         127 151 1.0
         128 134 2.0
         128 158 1.0
         128 219 1.0
         129 197 1.0
         129 229 2.0
         129 249 1.0
         130 190 1.0
         131 166 1.5
         131 261 1.0
         132 161 1.5
         132 242 1.0
         133 251 1.0
         134 135 1.0
         134 259 1.0
         135 140 2.0
         135 223 1.0
         136 200 1.0
         137 164 1.0
         137 185 2.0
         137 253 1.0
         138 185 1.0
         139 229 1.0
         140 142 1.0
         140 206 1.0
         141 152 1.0
         141 153 2.0
         141 262 1.0
         142 143 2.0
         142 145 1.0
         143 241 1.0
         145 162 1.0
         145 238 2.0
         146 147 1.0
         146 163 2.0
         146 188 1.0
         147 170 2.0
         147 237 1.0
         148 149 1.0
         148 255 1.5
         149 196 2.0
         149 207 1.0
         150 151 1.5
         150 173 1.5
         150 263 1.0
         151 247 1.5
         152 154 1.5
         152 203 1.5
         153 169 1.0
         153 222 1.0
         154 161 1.0
         154 166 1.5
         155 201 1.0
         156 232 1.0
         157 160 1.0
         157 182 1.0
         157 233 2.0
         158 187 1.0
         158 227 2.0
         159 173 1.0
         160 167 1.0
         160 235 2.0
         161 162 1.5
         162 204 1.5
         163 176 1.0
         163 235 1.0
         165 226 1.0
         165 254 1.5
         166 260 1.0
         167 178 1.5
         167 243 1.5
         169 202 1.0
         169 232 2.0
         170 174 1.0
         170 234 1.0
         171 235 1.0
         172 175 2.0
         172 179 1.0
         172 194 1.0
         173 251 1.5
         174 264 1.0
         175 184 1.0
         175 195 1.0
         176 178 1.5
         176 240 1.5
         179 180 2.0
         180 183 1.0
         180 191 1.0
         181 189 1.0
         183 184 2.0
         183 210 1.0
         184 218 1.0
         185 198 1.0
         186 187 1.5
         186 243 1.0
         186 259 1.5
         189 253 1.0
         190 196 1.0
         190 211 2.0
         191 193 2.0
         193 198 1.0
         193 252 1.0
         196 266 1.0
         198 210 2.0
         199 207 2.0
         199 265 1.0
         200 201 2.0
         200 205 1.0
         201 212 1.0
         202 203 1.5
         202 257 1.5
         203 204 1.0
         204 206 1.5
         205 208 2.0
         205 241 1.0
         206 258 1.5
         207 267 1.0
         208 209 1.0
         208 213 1.0
         209 212 2.0
         209 220 1.0
         210 215 1.0
         211 214 1.0
         211 255 1.0
         213 216 2.0
         213 246 1.0
         214 226 2.0
         214 231 1.0
         216 217 1.0
         216 221 1.0
         217 220 2.0
         217 228 1.0
         221 224 2.0
         221 250 1.0
         224 225 1.0
         224 229 1.0
         225 228 2.0
         225 236 1.0
         226 227 1.0
         227 230 1.0
         232 233 1.0
         233 256 1.0
         237 240 1.5
         238 239 1.0
         238 242 1.0
         239 241 2.0
         239 246 1.0
         240 254 1.0
         242 244 2.0
         243 256 1.5
         244 245 1.0
         244 247 1.0
         245 246 2.0
         245 250 1.0
         247 248 1.5
         248 249 1.0
         248 251 1.5
         249 250 2.0
         252 253 2.0
         254 255 1.5
         256 257 1.5
         257 258 1.0
         258 259 1.5
         268 269 1.5
         268 273 1.5
         269 270 1.5
         269 274 1.0
         270 271 1.5
         270 275 1.0
         271 272 1.5
         271 276 1.0
         272 273 1.5
         272 277 1.0
         273 278 1.0
    End
End
Constraints
    FixedRegion Region_1
End

Engine ADF
    Basis
        Type DZP
        Core Small
    End
    XC
        GGA BP86
        DISPERSION Grimme3
    End
    Solvation
        Surf Delley
        Solv name=Methanol cav0=0.0 cav1=0.0067639
        Charged method=CONJ
        C-Mat POT
        SCF VAR ALL 
        CSMRSP
    End
    NumericalQuality Good
EndEngine
