Task GeometryOptimization
GeometryOptimization
    Method FIRE
End
System
    Atoms
        C 3.50987674 -7.48531681 -0.07165694 region=Region_1 adf.R=2.00
        C 4.95091258 -12.39247878 -0.07165694 region=Region_1 adf.R=2.00
        C -10.12712247 8.534267310000001 -0.07165694 region=Region_1 adf.R=2.00
        C 3.49677409 4.81313144 -0.07165694 region=Region_1 adf.R=2.00
        C 0.6724439800000001 -5.03455395 -0.07165694 region=Region_1 adf.R=2.00
        C -1.52475174 8.50433802 -0.07165694 region=Region_1 adf.R=2.00
        H -0.40086932 -12.43007008 -0.07165694 region=Region_1 adf.R=1.30
        C 4.91223409 4.77161209 -0.07165694 region=Region_1 adf.R=2.00
        C 2.77917886 3.59470674 -0.07165694 region=Region_1 adf.R=2.00
        H 0.88364495 9.466439360000001 -0.07165694 region=Region_1 adf.R=1.30
        C 1.35820696 -3.814402 -0.07165694 region=Region_1 adf.R=2.00
        C 0.67327147 -2.57734492 -0.07165694 region=Region_1 adf.R=2.00
        H -3.19050528 -1.00701728 -0.07165694 region=Region_1 adf.R=1.30
        C -13.66180547 7.31364196 -0.07165694 region=Region_1 adf.R=2.00
        H -15.44346215 6.13529292 -0.07165694 region=Region_1 adf.R=1.30
        H -3.40624018 9.47048551 -0.07165694 region=Region_1 adf.R=1.30
        C 1.33361959 -1.3592561 -0.07165694 region=Region_1 adf.R=2.00
        C 7.06004744 1.07220024 -0.07165694 region=Region_1 adf.R=2.00
        C 0.6177057 -0.08714470000000001 -0.07165694 region=Region_1 adf.R=2.00
        C -0.77673377 -0.04107276 -0.07165694 region=Region_1 adf.R=2.00
        H -7.70055825 9.48408708 -0.07165694 region=Region_1 adf.R=1.30
        C 1.34209731 1.13361711 -0.07165694 region=Region_1 adf.R=2.00
        C 7.77796456 -9.94544003 -0.07165694 region=Region_1 adf.R=2.00
        C 7.09641473 -11.15685441 -0.07165694 region=Region_1 adf.R=2.00
        C 3.52242612 -12.39531474 -0.07165694 region=Region_1 adf.R=2.00
        C 2.81415175 -13.6358927 -0.07165694 region=Region_1 adf.R=2.00
        C 3.47401469 7.29701961 -0.07165694 region=Region_1 adf.R=2.00
        C 2.78764178 6.0687986 -0.07165694 region=Region_1 adf.R=2.00
        H -1.01334973 9.463937290000001 -0.07165694 region=Region_1 adf.R=1.30
        C -13.66488748 4.88050469 -0.07165694 region=Region_1 adf.R=2.00
        C 4.93614225 -14.83473427 -0.07165694 region=Region_1 adf.R=2.00
        C -3.6924073 -0.04234676 -0.07165694 region=Region_1 adf.R=2.00
        C -5.0701328 -0.04016848 -0.07165694 region=Region_1 adf.R=2.00
        C 5.62345175 -1.34460048 -0.07165694 region=Region_1 adf.R=2.00
        C 4.91260869 -0.11444912 -0.07165694 region=Region_1 adf.R=2.00
        C 3.47888677 -0.11224059 -0.07165694 region=Region_1 adf.R=2.00
        C -2.95263192 1.15140911 -0.07165694 region=Region_1 adf.R=2.00
        C 2.77231952 -1.34246158 -0.07165694 region=Region_1 adf.R=2.00
        C 3.54667493 -14.83736486 -0.07165694 region=Region_1 adf.R=2.00
        C -3.65864025 2.38486103 -0.07165694 region=Region_1 adf.R=2.00
        C -5.09004075 2.38831857 -0.07165694 region=Region_1 adf.R=2.00
        C -14.3574586 3.67617254 -0.07165694 region=Region_1 adf.R=2.00
        C 1.37198981 -11.16823852 -0.07165694 region=Region_1 adf.R=2.00
        C -5.80307146 1.15840121 -0.07165694 region=Region_1 adf.R=2.00
        C -2.94187991 3.6205706 -0.07165694 region=Region_1 adf.R=2.00
        C 0.68518776 -9.959912900000001 -0.07165694 region=Region_1 adf.R=2.00
        H -15.44952339 3.68388455 -0.07165694 region=Region_1 adf.R=1.30
        C -3.65188034 4.84289505 -0.07165694 region=Region_1 adf.R=2.00
        C -5.08628415 4.84711968 -0.07165694 region=Region_1 adf.R=2.00
        H -15.48736235 1.2398448 -0.07165694 region=Region_1 adf.R=1.30
        H -0.4195299 -5.03350175 -0.07165694 region=Region_1 adf.R=1.30
        C -5.80236589 3.62643052 -0.07165694 region=Region_1 adf.R=2.00
        C -2.93283506 6.07909588 -0.07165694 region=Region_1 adf.R=2.00
        H 8.84020104 -0.09741623000000001 -0.07165694 region=Region_1 adf.R=1.30
        H -0.41388633 -2.62132405 -0.07165694 region=Region_1 adf.R=1.30
        C -3.63930813 7.31104601 -0.07165694 region=Region_1 adf.R=2.00
        C -5.08627465 7.3151795 -0.07165694 region=Region_1 adf.R=2.00
        C 1.36398264 -8.717591329999999 -0.07165694 region=Region_1 adf.R=2.00
        C 0.67655007 -7.49644583 -0.07165694 region=Region_1 adf.R=2.00
        C -5.7987952 6.08590686 -0.07165694 region=Region_1 adf.R=2.00
        C -2.90153862 8.50748787 -0.07165694 region=Region_1 adf.R=2.00
        H -0.41535644 -7.49799102 -0.07165694 region=Region_1 adf.R=1.30
        H -0.40671635 -9.96260229 -0.07165694 region=Region_1 adf.R=1.30
        C 7.75212238 -2.56141013 -0.07165694 region=Region_1 adf.R=2.00
        C 7.07451143 -3.79943656 -0.07165694 region=Region_1 adf.R=2.00
        H 8.874270109999999 -12.41268295 -0.07165694 region=Region_1 adf.R=1.30
        C 7.77501086 -7.48128735 -0.07165694 region=Region_1 adf.R=2.00
        C -5.81814701 8.51474457 -0.07165694 region=Region_1 adf.R=2.00
        C 5.65684238 -11.16411184 -0.07165694 region=Region_1 adf.R=2.00
        C 0.63099103 2.3715877 -0.07165694 region=Region_1 adf.R=2.00
        C -0.79391621 2.38368817 -0.07165694 region=Region_1 adf.R=2.00
        C 4.94745935 -9.93588669 -0.07165694 region=Region_1 adf.R=2.00
        C -1.50141717 1.14848623 -0.07165694 region=Region_1 adf.R=2.00
        C 1.3463929 3.60333663 -0.07165694 region=Region_1 adf.R=2.00
        C 4.93395407 -5.02938881 -0.07165694 region=Region_1 adf.R=2.00
        C 0.63982134 4.83253817 -0.07165694 region=Region_1 adf.R=2.00
        C -0.79015031 4.83755881 -0.07165694 region=Region_1 adf.R=2.00
        C -1.50629619 3.6175324 -0.07165694 region=Region_1 adf.R=2.00
        C 1.36019013 6.06865477 -0.07165694 region=Region_1 adf.R=2.00
        C 0.65960027 7.31050536 -0.07165694 region=Region_1 adf.R=2.00
        C -0.79209437 7.30688685 -0.07165694 region=Region_1 adf.R=2.00
        C -1.50214695 6.07763195 -0.07165694 region=Region_1 adf.R=2.00
        C 1.39161493 8.505389510000001 -0.07165694 region=Region_1 adf.R=2.00
        C -11.51333338 6.09773672 -0.07165694 region=Region_1 adf.R=2.00
        C -12.23101376 7.32961002 -0.07165694 region=Region_1 adf.R=2.00
        C 3.5157371 -9.938977230000001 -0.07165694 region=Region_1 adf.R=2.00
        C 2.81158337 -11.16959839 -0.07165694 region=Region_1 adf.R=2.00
        C 5.63243703 -3.79782222 -0.07165694 region=Region_1 adf.R=2.00
        C 4.92047269 -2.5729089 -0.07165694 region=Region_1 adf.R=2.00
        C 3.48786136 -2.57213227 -0.07165694 region=Region_1 adf.R=2.00
        C 2.795126 -3.8048601 -0.07165694 region=Region_1 adf.R=2.00
        H 6.68092789 3.62387506 -0.07165694 region=Region_1 adf.R=1.30
        H 5.49153063 5.69129597 -0.07165694 region=Region_1 adf.R=1.30
        H 7.62589909 2.00064285 -0.07165694 region=Region_1 adf.R=1.30
        H 4.56103826 7.32397169 -0.07165694 region=Region_1 adf.R=1.30
        H 7.64213414 -14.54509244 -0.07165694 region=Region_1 adf.R=1.30
        H 5.47866079 -15.78263858 -0.07165694 region=Region_1 adf.R=1.30
        H 0.83929796 -14.55797699 -0.07165694 region=Region_1 adf.R=1.30
        H 3.00776385 -15.78731258 -0.07165694 region=Region_1 adf.R=1.30
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        C -8.67361941499316 6.25788880127122 3.32680369621557 adf.R=2.00
        C -10.02617076661717 6.48318615381462 3.07432217099765 adf.R=2.00
        C -10.90258675788798 5.40526142826202 2.92897539260059 adf.R=2.00
        C -10.40702555750831 4.10124738459094 2.97988842375212 adf.R=2.00
        C -9.05069981559504 3.87303498633031 3.21994583317234 adf.R=2.00
        H -7.98711915768164 7.10060120772353 3.42890790501609 adf.R=1.30
        H -10.39596486668323 7.50484076728123 2.9661222248879 adf.R=1.30
        H -11.96121634476186 5.5837068994187 2.73239277876578 adf.R=1.30
        H -11.07918837449166 3.25603519238818 2.81915768840666 adf.R=1.30
        H -8.67137842006496 2.85045890356194 3.27051843307816 adf.R=1.30
        H -6.3104148568353 3.37274035952223 2.22734292336314 adf.R=1.30
        C -6.76864683104007 4.71351649679336 3.8387991502031 adf.R=2.00
        C -6.26375047750694 5.30859274468198 5.00664943726873 adf.R=2.00
        C -4.96648319862426 5.03982260924249 5.4387453399322 adf.R=2.00
        C -4.1104904099385 4.21535588068201 4.69042372131522 adf.R=2.00
        C -4.60095039735298 3.65277941571836 3.50069254136233 adf.R=2.00
        C -5.92150193508969 3.86810132548928 3.11142557469822 adf.R=2.00
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        H -3.49645667054083 3.12192562495155 7.05389380880776 adf.R=1.30
        H -3.95732718091938 3.00987184039688 2.895310219545 adf.R=1.30
        C -2.7535302025076 3.89779359139755 5.19294192727781 adf.R=2.00
        C -1.60748419879797 4.14493428946829 4.42668644342672 adf.R=2.00
        C -0.33024172591982 3.82720090445603 4.89592178415635 adf.R=2.00
        C -0.20599870540986 3.19502539920476 6.1572591901438 adf.R=2.00
        C -1.35056728564413 2.93902282863486 6.95105875248441 adf.R=2.00
        C -2.60178361018195 3.31765839772979 6.46132100426344 adf.R=2.00
        H -1.72694178595219 4.60563446736293 3.44399274146968 adf.R=1.30
        C 0.89442828102037 4.04700293925409 4.02791506270949 adf.R=2.00
        C -7.22970684 6.09108433 -0.07165694 region=Region_1 adf.R=2.00
        C -1.19874302615218 2.26793760724949 8.30452595045975 adf.R=2.00
        C 1.08435658974585 2.79901524891552 3.15621703137749 adf.R=2.00
        H 1.7748174278275 4.11323984929573 4.68429808094295 adf.R=1.30
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        C -0.99745390117014 3.33415412802357 9.39622436990954 adf.R=2.00
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        H -3.29179230605047 1.86707536146186 8.827690293343251 adf.R=1.30
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        H -2.53288684112049 0.5911987994293501 7.84562569137177 adf.R=1.30
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        H 0.01771537645741 5.32995172785586 2.47710703787992 adf.R=1.30
        H 1.99443550860139 2.87150717040017 2.54184065906027 adf.R=1.30
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        C 3.31240646991901 2.75511933928902 7.31793633873454 adf.R=2.00
        C 3.74083438764087 1.4398805154955 7.09048556923912 adf.R=2.00
        N 2.93158133969017 0.45908611619517 6.6723606155317 adf.R=1.83
        Cu 1.14652676885959 0.71371398406673 6.19807014140353 adf.R=1.883
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        H 8.869893830000001 -9.944417380000001 -0.07165694 region=Region_1 adf.R=1.30
        C -11.50825721 8.53466553 -0.07165694 region=Region_1 adf.R=2.00
        C 0.69116526 -12.43136824 -0.07165694 region=Region_1 adf.R=2.00
        C -11.52446614 3.64000578 -0.07165694 region=Region_1 adf.R=2.00
        H -9.615747349999999 9.494415780000001 -0.07165694 region=Region_1 adf.R=1.30
        C -12.22689242 4.86932384 -0.07165694 region=Region_1 adf.R=2.00
        H -11.82314516 -0.9844139200000001 -0.07165694 region=Region_1 adf.R=1.30
        H -14.26790023 -0.92710025 -0.07165694 region=Region_1 adf.R=1.30
        C 1.38033077 -13.60914628 -0.07165694 region=Region_1 adf.R=2.00
        H -1.33290441637729 0.85827049885567 5.69018014339253 adf.R=1.30
        H -0.9708135636383201 -0.7395770601355 5.91350684771388 adf.R=1.30
        H -0.62976966592746 -0.01333668624731 4.4853934479944 adf.R=1.30
        H 4.90185940161736 -2.32700131256573 9.58163964984386 adf.R=1.30
        H 0.98707402732858 -1.23625742369716 8.040760479967849 adf.R=1.30
        H 1.16902316909889 -1.62329830679265 9.771763047607481 adf.R=1.30
        H 1.28795568542707 -2.92169750397437 8.542449713178179 adf.R=1.30
        C 5.43434509045687 -5.54685278299598 5.4740621710721 adf.R=2.00
        C 3.78271118408113 -5.22231340080617 3.74668890225245 adf.R=2.00
        C 5.71629619691371 -6.80944524642747 4.95894118932516 adf.R=2.00
        H 5.98646090771755 -5.17969481673944 6.34173347343918 adf.R=1.30
        C 4.03878367994774 -6.50034806848579 3.25779447715462 adf.R=2.00
        H 3.02065072955056 -4.60659189596706 3.2637825041159 adf.R=1.30
        C 5.01023454842551 -7.31754105194591 3.85421537501141 adf.R=2.00
        H 6.4708738507977 -7.4320916866172 5.44370434437068 adf.R=1.30
        H 3.47461923161268 -6.87382617945247 2.40407397048105 adf.R=1.30
        C 5.25380794040394 -8.709039061594121 3.41681845673255 adf.R=2.00
        C 4.18511153647808 -9.60153871279193 3.23184707074964 adf.R=2.00
        C 6.56632090713774 -9.191883636284899 3.28372747379673 adf.R=2.00
        C 4.42586294451764 -10.95461113415396 2.9919325507458 adf.R=2.00
        H 3.15878311246487 -9.23840775720962 3.31201256189841 adf.R=1.30
        C 6.80433530880861 -10.54221014187464 3.04002163654445 adf.R=2.00
        H 7.4029105489536 -8.494625979682681 3.35985478128809 adf.R=1.30
        C 5.7354764946182 -11.4322314537155 2.91515408190964 adf.R=2.00
        H 3.58733393913464 -11.63827357190068 2.8472186187864 adf.R=1.30
        H 7.82880797597897 -10.89946960202803 2.92154698568347 adf.R=1.30
        C -7.93705185 7.32690248 -0.07165694 region=Region_1 adf.R=2.00
        C -9.38568922 7.33410467 -0.07165694 region=Region_1 adf.R=2.00
        C -10.08663622 6.09897637 -0.07165694 region=Region_1 adf.R=2.00
        C -7.19601067 8.520470339999999 -0.07165694 region=Region_1 adf.R=2.00
        C 5.6640421 -13.63052422 -0.07165694 region=Region_1 adf.R=2.00
        H -5.30690856 9.47448561 -0.07165694 region=Region_1 adf.R=1.30
        C -7.99099225 -0.03432403 -0.07165694 region=Region_1 adf.R=2.00
        C -9.37001607 -0.03126135 -0.07165694 region=Region_1 adf.R=2.00
        H -1.3224184 -0.9765286 -0.07165694 region=Region_1 adf.R=1.30
        C -7.25063992 1.16070059 -0.07165694 region=Region_1 adf.R=2.00
        C -7.95590133 2.39367963 -0.07165694 region=Region_1 adf.R=2.00
        C -9.387165939999999 2.39546874 -0.07165694 region=Region_1 adf.R=2.00
        C -10.10408223 1.16509522 -0.07165694 region=Region_1 adf.R=2.00
        C -7.23617773 3.62959912 -0.07165694 region=Region_1 adf.R=2.00
        C -7.94387019 4.85431479 -0.07165694 region=Region_1 adf.R=2.00
        C -9.376906829999999 4.85797272 -0.07165694 region=Region_1 adf.R=2.00
        C -10.09091924 3.63795107 -0.07165694 region=Region_1 adf.R=2.00
    End
    BondOrders
         1 204 1.5
         1 217 1.0
         1 227 1.5
         2 25 1.5
         2 69 1.5
         2 267 1.0
         3 229 2.0
         3 232 1.0
         3 264 1.0
         4 8 1.5
         4 9 1.5
         4 28 1.0
         5 11 2.0
         5 51 1.0
         5 197 1.0
         6 29 1.0
         6 61 2.0
         6 81 1.0
         7 230 1.0
         8 93 1.0
         8 205 1.5
         9 74 1.0
         9 200 1.5
         10 83 1.0
         11 12 1.0
         11 91 1.0
         12 17 2.0
         12 55 1.0
         13 32 1.0
         14 85 1.0
         14 203 1.0
         14 225 2.0
         15 225 1.0
         16 61 1.0
         17 19 1.0
         17 38 1.0
         18 94 1.0
         18 191 1.0
         18 192 2.0
         19 20 2.0
         19 22 1.0
         20 73 1.0
         20 271 1.0
         21 266 1.0
         22 70 2.0
         22 201 1.0
         23 24 1.0
         23 202 2.0
         23 228 1.0
         24 69 1.0
         24 209 2.0
         25 26 1.0
         25 87 1.5
         26 39 1.0
         26 236 2.0
         27 28 1.5
         27 95 1.0
         27 212 1.5
         28 79 1.5
         30 42 2.0
         30 225 1.0
         30 233 1.0
         31 39 2.0
         31 97 1.0
         31 267 1.0
         32 33 2.0
         32 37 1.0
         33 44 1.0
         33 194 1.0
         34 35 1.5
         34 89 1.5
         34 208 1.0
         35 36 1.0
         35 191 1.5
         36 38 1.5
         36 201 1.5
         37 40 2.0
         37 73 1.0
         38 90 1.5
         39 99 1.0
         40 41 1.0
         40 45 1.0
         41 44 2.0
         41 52 1.0
         42 47 1.0
         42 223 1.0
         43 46 1.0
         43 87 1.0
         43 230 2.0
         44 272 1.0
         45 48 2.0
         45 78 1.0
         46 58 2.0
         46 63 1.0
         48 49 1.0
         48 53 1.0
         49 52 2.0
         49 60 1.0
         50 224 1.0
         52 276 1.0
         53 56 2.0
         53 82 1.0
         54 192 1.0
         56 57 1.0
         56 61 1.0
         57 60 2.0
         57 68 1.0
         58 59 1.0
         58 204 1.0
         59 62 1.0
         59 197 2.0
         60 130 1.0
         64 65 1.0
         64 195 1.0
         64 208 2.0
         65 88 1.0
         65 196 2.0
         66 209 1.0
         67 199 2.0
         67 202 1.0
         67 210 1.0
         68 266 2.0
         68 268 1.0
         69 72 1.5
         70 71 1.0
         70 74 1.0
         71 73 2.0
         71 78 1.0
         72 86 1.0
         72 215 1.5
         74 76 2.0
         75 88 1.5
         75 206 1.5
         75 226 1.0
         76 77 1.0
         76 79 1.0
         77 78 2.0
         77 82 1.0
         79 80 1.5
         80 81 1.0
         80 83 1.5
         81 82 2.0
         83 212 1.5
         84 85 2.0
         84 233 1.0
         84 265 1.0
         85 229 1.0
         86 87 1.5
         86 204 1.5
         88 89 1.5
         89 90 1.0
         90 91 1.5
         91 226 1.5
         92 205 1.0
         96 213 1.0
         98 236 1.0
         100 101 1.5
         100 105 1.5
         100 112 1.0
         101 102 1.5
         101 106 1.0
         102 103 1.5
         102 107 1.0
         103 104 1.5
         103 108 1.0
         104 105 1.5
         104 109 1.0
         105 110 1.0
         111 117 1.0
         112 113 1.5
         112 117 1.5
         113 114 1.5
         113 118 1.0
         114 115 1.5
         114 119 1.0
         115 116 1.5
         115 122 1.0
         116 117 1.5
         116 121 1.0
         120 127 1.0
         122 123 1.5
         122 127 1.5
         123 124 1.5
         123 128 1.0
         124 125 1.5
         124 129 1.0
         125 126 1.5
         125 150 1.0
         126 127 1.5
         126 131 1.0
         129 132 1.0
         129 133 1.0
         129 134 1.0
         130 263 2.0
         130 277 1.0
         131 135 1.0
         131 136 1.0
         131 137 1.0
         132 147 1.0
         132 148 1.0
         132 149 1.0
         134 144 1.0
         134 145 1.0
         134 146 1.0
         136 141 1.0
         136 142 1.0
         136 143 1.0
         137 138 1.0
         137 139 1.0
         137 140 1.0
         150 151 1.5
         151 152 1.5
         151 156 1.0
         152 153 1.5
         152 162 1.0
         153 154 1.5
         153 158 1.0
         154 166 1.0
         155 150 1.0
         155 154 1.0
         155 221 1.0
         156 157 1.0
         156 160 1.0
         156 161 1.0
         158 163 1.0
         158 164 1.0
         158 165 1.0
         159 260 1.0
         166 167 1.5
         166 168 1.5
         167 169 1.5
         167 170 1.0
         168 171 1.5
         168 172 1.0
         169 173 1.5
         169 174 1.0
         170 175 1.0
         170 176 1.0
         170 177 1.0
         171 173 1.5
         171 178 1.0
         172 179 1.0
         172 180 1.0
         172 181 1.0
         173 182 1.0
         175 183 1.0
         175 184 1.0
         175 185 1.0
         177 186 1.0
         177 187 1.0
         177 188 1.0
         180 189 1.0
         180 190 1.0
         180 240 1.0
         181 241 1.0
         181 242 1.0
         181 243 1.0
         182 244 1.5
         182 245 1.5
         191 193 1.5
         192 208 1.0
         193 200 1.0
         193 205 1.5
         196 199 1.0
         196 222 1.0
         197 227 1.0
         198 212 1.0
         199 206 1.0
         200 201 1.5
         202 215 1.0
         206 217 1.5
         207 269 1.0
         209 213 1.0
         211 214 2.0
         211 218 1.0
         211 234 1.0
         213 267 2.0
         214 224 1.0
         214 235 1.0
         215 217 1.5
         216 270 1.0
         218 219 2.0
         218 275 1.0
         219 223 1.0
         219 231 1.0
         220 229 1.0
         221 237 1.0
         221 238 1.0
         221 239 1.0
         223 224 2.0
         226 227 1.5
         230 236 1.0
         231 233 2.0
         231 279 1.0
         244 246 1.5
         244 247 1.0
         245 248 1.5
         245 249 1.0
         246 250 1.5
         246 251 1.0
         248 250 1.5
         248 252 1.0
         250 253 1.0
         253 254 1.5
         253 255 1.5
         254 256 1.5
         254 257 1.0
         255 258 1.5
         255 259 1.0
         256 260 1.5
         256 261 1.0
         258 260 1.5
         258 262 1.0
         263 264 1.0
         263 266 1.0
         264 265 2.0
         265 278 1.0
         269 270 2.0
         269 272 1.0
         270 275 1.0
         272 273 2.0
         273 274 1.0
         273 276 1.0
         274 275 2.0
         274 279 1.0
         276 277 2.0
         277 278 1.0
         278 279 2.0
    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
