Task GeometryOptimization
GeometryOptimization
    Method FIRE
End
System
    Atoms
        C 2.10257154234125 3.29981187242764 7.00513859705373 adf.R=2.00
        C 3.38115092739558 2.74749229181369 7.2113566964118 adf.R=2.00
        C 3.76770495815655 1.41459747811647 7.04612574441608 adf.R=2.00
        N 2.96893879532198 0.41101652080081 6.69483466059851 adf.R=1.83
        Cu 1.16118379988861 0.67145804545111 6.24995011468404 adf.R=1.883
        C 2.06438312296382 4.82149645243748 7.22917662111579 adf.R=2.00
        F 0.81824282020414 5.33696441287391 7.31714205870353 adf.R=1.72
        C 5.25572005273345 1.11242753433068 7.26911421475231 adf.R=2.00
        H -0.61280429150077 5.10620055033379 2.60065708748931 adf.R=1.30
        F 2.70007433367631 5.46447757768789 6.19834678745632 adf.R=1.72
        F 2.72244970546331 5.16651279767608 8.37516734007245 adf.R=1.72
        H 4.15348943755504 3.44224139391228 7.52229586437956 adf.R=1.30
        F 5.84623504362124 0.68783797323214 6.11500403105214 adf.R=1.72
        F 5.43834359382714 0.13731746441984 8.202460086527489 adf.R=1.72
        F 5.96168678723881 2.19717797190962 7.69242606951832 adf.R=1.72
        C 3.40822882542777 -0.92256315305887 6.42477230668496 adf.R=2.00
        C 3.75413004265556 -1.25597186763884 5.09998026393087 adf.R=2.00
        C 3.35170725656107 -1.89820801414744 7.44119570249166 adf.R=2.00
        C 4.04860971568239 -2.58765806303616 4.79997201220423 adf.R=2.00
        C 3.69239548716555 -0.21485039908476 4.00626690880578 adf.R=2.00
        C 3.65413391879446 -3.21875390052702 7.09753727527043 adf.R=2.00
        C 2.89815847893135 -1.52385928767576 8.837853809915361 adf.R=2.00
        C 4.00045130416543 -3.56689285459983 5.790553853044 adf.R=2.00
        H 4.30135104578854 -2.86566142160839 3.77467564178827 adf.R=1.30
        C 4.96659354436533 -0.18862396923395 3.15938421931463 adf.R=2.00
        H 3.58932287728249 0.77464249199212 4.47784888149124 adf.R=1.30
        H -3.95645244538418 3.98314065789019 5.58071982911146 adf.R=1.30
        H 4.22473011436193 -4.60667233528351 5.54383799433388 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 2.42108765617931 -0.46566772152547 3.17942655409022 adf.R=2.00
        H 3.61320605588952 -3.99705313538677 7.86051412409981 adf.R=1.30
        H 3.07760819065466 -0.44527735393141 8.969052587091671 adf.R=1.30
        C 3.67786384529435 -2.2603130566173 9.93439616788663 adf.R=2.00
        C 1.3817759616465 -1.75669472395727 8.964048577965929 adf.R=2.00
        N 1.04291444879597 2.6268481103187 6.61266291726603 adf.R=1.83
        H 4.95264113643727 0.67255414588021 2.47874072684492 adf.R=1.30
        H 5.06562369169323 -1.09841248844224 2.55040663309743 adf.R=1.30
        H 5.85630864675258 -0.10985765202794 3.79836827929767 adf.R=1.30
        H 2.23633348456307 0.35116168041799 2.47116461837733 adf.R=1.30
        H 1.5489937322025 -0.54779095324006 3.84749201130348 adf.R=1.30
        H 2.4938358620551 -1.41226587847054 2.62238984472321 adf.R=1.30
        H 3.45570946893038 -3.33883133548477 9.937848531009459 adf.R=1.30
        H 3.40620230691953 -1.86279114052116 10.92409249454612 adf.R=1.30
        H 4.76186247738726 -2.13360866585233 9.79190671440788 adf.R=1.30
        H 0.83553713028076 -1.18721332156075 8.1928197972241 adf.R=1.30
        H 1.01615198001944 -1.4329187509336 9.950683777725621 adf.R=1.30
        H 1.14380026758473 -2.82440118656419 8.829836280675689 adf.R=1.30
        H 1.43556752098174 2.77600289481342 2.49444371965479 adf.R=1.30
        H -0.31866380605217 2.47675217294884 2.69035588157185 adf.R=1.30
        H -3.3710367842013 2.93837674189377 7.74918940670002 adf.R=1.30
        H 0.85377182771904 1.8060129573141 3.85985457562121 adf.R=1.30
        C -2.9159025666365 3.74063544057999 5.80503593739876 adf.R=2.00
        C -1.91717613455089 4.01511003454407 4.87046410158986 adf.R=2.00
        C -0.5773110436365 3.72018353429637 5.13572722876365 adf.R=2.00
        C -0.2604988165002 3.12517266284084 6.37666431748091 adf.R=2.00
        C -1.26021534027365 2.81788676634193 7.32710634538862 adf.R=2.00
        C -2.58397927649265 3.14918063954413 7.02392619410051 adf.R=2.00
        H -2.1910978217767 4.46228177443022 3.91408735666515 adf.R=1.30
        C 0.49913103813623 3.94132070929504 4.09094088435022 adf.R=2.00
        N -0.60835095258642 0.09950307359549999 5.56809339016668 adf.R=1.83
        C -0.88531352755591 2.17735213028006 8.65088886597797 adf.R=2.00
        C 0.62239610618245 2.67533513341502 3.22778605406566 adf.R=2.00
        H 1.46252486786995 4.07104105233138 4.60611179111263 adf.R=1.30
        C 0.27233809755166 5.19924976964501 3.24686899309837 adf.R=2.00
        H 0.10149741555866 1.69917463013067 8.52155368043489 adf.R=1.30
        C -1.86672880622822 1.0839796251642 9.088446635412771 adf.R=2.00
        C -0.7216158528612699 3.26519967517843 9.726981382003011 adf.R=2.00
        H 0.01297433154328 4.02028232492538 9.410848111538989 adf.R=1.30
        H -0.38590567357251 2.8249241660191 10.678599896452 adf.R=1.30
        H -1.6821068159282 3.77811761715162 9.89689227344971 adf.R=1.30
        H -2.85549481888926 1.49821658961205 9.339878715977621 adf.R=1.30
        H -1.48330969699169 0.57026136439191 9.98304428314168 adf.R=1.30
        H -2.00441489612157 0.33290415068752 8.294899913222901 adf.R=1.30
        H 1.13892684055034 5.37513386863815 2.5929748030298 adf.R=1.30
        H 0.13695044990515 6.08296713076165 3.88857385082089 adf.R=1.30
        H -1.32471664734826 0.81453589388475 5.77748321641629 adf.R=1.30
        H -0.95945662514949 -0.78691171867416 5.95762640873346 adf.R=1.30
        H -0.63154654610613 -0.02524718507402 4.54573963657007 adf.R=1.30
    End
    BondOrders
         1 2 1.5
         1 6 1.0
         1 196 1.5
         2 3 1.5
         2 12 1.0
         3 4 1.5
         3 8 1.0
         4 16 1.0
         5 4 1.0
         5 196 1.0
         5 221 1.0
         6 7 1.0
         6 10 1.0
         6 11 1.0
         8 13 1.0
         8 14 1.0
         8 15 1.0
         9 225 1.0
         16 17 1.5
         16 18 1.5
         17 19 1.5
         17 20 1.0
         18 21 1.5
         18 22 1.0
         19 23 1.5
         19 24 1.0
         20 25 1.0
         20 26 1.0
         20 191 1.0
         21 23 1.5
         21 192 1.0
         22 193 1.0
         22 194 1.0
         22 195 1.0
         23 28 1.0
         25 197 1.0
         25 198 1.0
         25 199 1.0
         27 213 1.0
         29 159 1.0
         30 31 2.0
         30 33 1.0
         30 91 1.0
         31 36 1.0
         31 100 1.0
         32 66 1.0
         33 34 2.0
         33 135 1.0
         34 35 1.0
         34 37 1.0
         35 36 2.0
         35 40 1.0
         36 102 1.0
         37 38 2.0
         37 143 1.0
         38 39 1.0
         38 41 1.0
         39 40 2.0
         39 44 1.0
         40 114 1.0
         41 42 2.0
         41 151 1.0
         42 43 1.0
         42 45 1.0
         43 44 2.0
         43 49 1.0
         44 175 1.0
         45 67 1.0
         45 159 2.0
         46 48 1.0
         46 97 2.0
         46 122 1.0
         47 88 1.5
         47 101 1.0
         47 110 1.5
         48 71 1.5
         48 160 1.5
         49 112 2.0
         49 115 1.0
         50 54 1.5
         50 55 1.5
         50 74 1.0
         51 57 2.0
         51 81 1.0
         51 142 1.0
         52 120 1.0
         52 152 2.0
         52 172 1.0
         53 113 1.0
         54 89 1.5
         54 184 1.0
         55 84 1.5
         55 165 1.0
         56 174 1.0
         57 58 1.0
         57 182 1.0
         58 63 2.0
         58 146 1.0
         59 123 1.0
         60 87 1.0
         60 108 2.0
         60 176 1.0
         61 108 1.0
         62 152 1.0
         63 65 1.0
         63 129 1.0
         64 75 1.0
         64 76 2.0
         64 185 1.0
         65 66 2.0
         65 68 1.0
         66 164 1.0
         68 85 1.0
         68 161 2.0
         69 70 1.0
         69 86 2.0
         69 111 1.0
         70 93 2.0
         70 160 1.0
         71 72 1.0
         71 178 1.5
         72 119 2.0
         72 130 1.0
         73 74 1.5
         73 96 1.5
         73 186 1.0
         74 170 1.5
         75 77 1.5
         75 126 1.5
         76 92 1.0
         76 145 1.0
         77 84 1.0
         77 89 1.5
         78 124 1.0
         79 155 1.0
         80 83 1.0
         80 105 1.0
         80 156 2.0
         81 110 1.0
         81 150 2.0
         82 96 1.0
         83 90 1.0
         83 158 2.0
         84 85 1.5
         85 127 1.5
         86 99 1.0
         86 158 1.0
         88 149 1.0
         88 177 1.5
         89 183 1.0
         90 101 1.5
         90 166 1.5
         92 125 1.0
         92 155 2.0
         93 97 1.0
         93 157 1.0
         94 158 1.0
         95 98 2.0
         95 102 1.0
         95 117 1.0
         96 174 1.5
         97 187 1.0
         98 107 1.0
         98 118 1.0
         99 101 1.5
         99 163 1.5
         102 103 2.0
         103 106 1.0
         103 114 1.0
         104 112 1.0
         106 107 2.0
         106 133 1.0
         107 141 1.0
         108 121 1.0
         109 110 1.5
         109 166 1.0
         109 182 1.5
         112 176 1.0
         113 119 1.0
         113 134 2.0
         114 116 2.0
         116 121 1.0
         116 175 1.0
         119 189 1.0
         121 133 2.0
         122 130 2.0
         122 188 1.0
         123 124 2.0
         123 128 1.0
         124 135 1.0
         125 126 1.5
         125 180 1.5
         126 127 1.0
         127 129 1.5
         128 131 2.0
         128 164 1.0
         129 181 1.5
         130 190 1.0
         131 132 1.0
         131 136 1.0
         132 135 2.0
         132 143 1.0
         133 138 1.0
         134 137 1.0
         134 178 1.0
         136 139 2.0
         136 169 1.0
         137 149 2.0
         137 154 1.0
         139 140 1.0
         139 144 1.0
         140 143 2.0
         140 151 1.0
         144 147 2.0
         144 173 1.0
         147 148 1.0
         147 152 1.0
         148 151 2.0
         148 159 1.0
         149 150 1.0
         150 153 1.0
         155 156 1.0
         156 179 1.0
         160 163 1.5
         161 162 1.0
         161 165 1.0
         162 164 2.0
         162 169 1.0
         163 177 1.0
         165 167 2.0
         166 179 1.5
         167 168 1.0
         167 170 1.0
         168 169 2.0
         168 173 1.0
         170 171 1.5
         171 172 1.0
         171 174 1.5
         172 173 2.0
         175 176 2.0
         177 178 1.5
         179 180 1.5
         180 181 1.0
         181 182 1.5
         191 200 1.0
         191 201 1.0
         191 202 1.0
         194 203 1.0
         194 204 1.0
         194 205 1.0
         195 206 1.0
         195 207 1.0
         195 208 1.0
         196 216 1.0
         209 223 1.0
         210 223 1.0
         211 218 1.0
         212 223 1.0
         213 214 1.5
         213 218 1.5
         214 215 1.5
         214 219 1.0
         215 216 1.5
         215 220 1.0
         216 217 1.5
         217 218 1.5
         217 222 1.0
         220 223 1.0
         220 224 1.0
         220 225 1.0
         221 237 1.0
         221 238 1.0
         221 239 1.0
         222 226 1.0
         222 227 1.0
         222 228 1.0
         225 235 1.0
         225 236 1.0
         227 232 1.0
         227 233 1.0
         227 234 1.0
         228 229 1.0
         228 230 1.0
         228 231 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=Tetrahydrofuran cav0=0.0 cav1=0.0067639
        Charged method=CONJ
        C-Mat POT
        SCF VAR ALL 
        CSMRSP
    End
    NumericalQuality Good
EndEngine
