Task GeometryOptimization
GeometryOptimization
    Method FIRE
    CoordinateType Cartesian
End
System
    Atoms
        C -2.95440693 3.0575673 -0.00096808 adf.R=2.00
        H 0.53199203808728 2.25393854332176 -4.60813466176255 adf.R=1.30
        H 0.86664546614347 1.94915889612254 -2.17252210152859 adf.R=1.30
        C 0.37911367593088 1.17108039999482 -2.76632901462975 adf.R=2.00
        C 2.50764572 -1.52494351 -0.0007259499999999999 adf.R=2.00
        C -0.93392271 4.34851268 -0.00056522 adf.R=2.00
        C 0.19229434639644 1.33192524078385 -4.13414322429745 adf.R=2.00
        H -1.30875026365841 -1.65539441842321 -4.7246642702646 adf.R=1.30
        N -0.81652508 1.95211747 -0.00054319 adf.R=1.83
        N -0.03620500941557 0.06169486498468 2.10723492050347 adf.R=1.83
        C -0.9736908 -4.04476895 -0.00071747 adf.R=2.00
        C -0.61538836435018 -0.92686130309009 -2.83208674952407 adf.R=2.00
        O 3.67510525 -1.95437813 -0.00057499 adf.R=1.72
        C -1.0274623 -2.65204977 -0.00070343 adf.R=2.00
        H -0.92849920239485 -1.82145981369976 2.29975879584707 adf.R=1.30
        O 1.86435357 3.26921125 -1.13790737 adf.R=1.72
        N -0.03592591090783 0.06148738320597 -2.10750703371722 adf.R=1.83
        Ru 0.0 0.0 0.0 adf.R=1.950
        C -0.82891943015332 -0.82791666234262 4.20045743254126 adf.R=2.00
        O 2.16355396 -0.2679701 -0.00058454 adf.R=1.72
        C -2.31727768 4.29861048 -0.00070563 adf.R=2.00
        H 0.32727923 -5.76242172 -0.0007487 adf.R=1.30
        H -5.57158901 -1.41591669 -0.00043115 adf.R=1.30
        C -2.20694739 -1.776379 -0.00070915 adf.R=2.00
        H -4.89899735 0.98868276 -0.00032149 adf.R=1.30
        O 1.86429257 3.2695164 1.13715717 adf.R=1.72
        H -2.89088975 5.22127574 -0.0006409 adf.R=1.30
        C 1.45485499 -3.9174356 -0.00069577 adf.R=2.00
        N 0.15011556 -1.94729671 -0.00043716 adf.R=1.83
        C 1.32369608 3.21775461 -0.00031697 adf.R=2.00
        C -0.20061336 3.15460352 -0.00042352 adf.R=2.00
        C -0.43367435005496 0.32860212615541 4.86993245629087 adf.R=2.00
        C 0.37885851951025 1.17138567176201 2.76592752877877 adf.R=2.00
        H -1.88995173 -4.63524624 -0.00055339 adf.R=1.30
        H -1.30941517613104 -1.65465966214569 4.72453471722805 adf.R=1.30
        C -0.61581600120761 -0.92653314650677 2.83189276930742 adf.R=2.00
        H 2.43864105 -4.38780391 -0.00051896 adf.R=1.30
        C -3.5493657 -2.14215121 -0.00058675 adf.R=2.00
        H 0.86649037010519 1.94933224007519 2.17204207846996 adf.R=1.30
        C 0.19189819280139 1.33247405387788 4.13368788990498 adf.R=2.00
        C -5.02282382 6.05578986 -1.43036392 region=Region_1 adf.R=2.00
        C -5.87990597 3.75401452 -7.13884969 region=Region_1 adf.R=2.00
        C -7.37726753 0.38266406 -3.57476956 region=Region_1 adf.R=2.00
        C -5.79100747 3.71815891 -14.2424447 region=Region_1 adf.R=2.00
        C -4.4699335 7.16668682 -7.86300823 region=Region_1 adf.R=2.00
        C -6.24297036 2.58027054 13.56025659 region=Region_1 adf.R=2.00
        H -3.20014232 10.29178021 11.72005565 region=Region_1 adf.R=1.30
        C -4.51794815 7.1813443 -0.71334451 region=Region_1 adf.R=2.00
        C -6.79794192 1.47568484 7.1412501 region=Region_1 adf.R=2.00
        C -5.82770925 3.7325257 -11.41482477 region=Region_1 adf.R=2.00
        C -5.79100747 3.71815891 14.24123578 region=Region_1 adf.R=2.00
        C -3.56806732 9.40999689 4.97188343 region=Region_1 adf.R=2.00
        H -7.53773621 -0.83679082 15.36454902 region=Region_1 adf.R=1.30
        C -8.341055519999999 -1.83711558 0.6844161 region=Region_1 adf.R=2.00
        C -8.28409744 -1.86097597 -3.6034189 region=Region_1 adf.R=2.00
        C -5.47946689 4.92103355 -3.56962703 region=Region_1 adf.R=2.00
        H -3.18896008 10.28707857 9.77435197 region=Region_1 adf.R=1.30
        C -5.00210118 6.04688975 2.85440284 region=Region_1 adf.R=2.00
        H -3.11065687 10.25129902 1.18852605 region=Region_1 adf.R=1.30
        C -4.01571569 8.30003383 -1.42191219 region=Region_1 adf.R=2.00
        C -7.85982645 -0.74458076 2.86498324 region=Region_1 adf.R=2.00
        H -3.11065687 10.25129902 -1.18973497 region=Region_1 adf.R=1.30
        H -3.20763422 10.29315764 3.09744672 region=Region_1 adf.R=1.30
        C -4.91332381 6.01166898 11.42280229 region=Region_1 adf.R=2.00
        H -3.19830166 10.29116838 -7.39287853 region=Region_1 adf.R=1.30
        H -8.38626339 -2.85194777 -9.77319097 region=Region_1 adf.R=1.30
        C -7.14767154 0.29260965 -12.14343158 region=Region_1 adf.R=2.00
        C -3.55319272 9.39662354 12.20976438 region=Region_1 adf.R=2.00
        C -7.60245792 -0.86062783 11.45528631 region=Region_1 adf.R=2.00
        H -3.20786076 10.24686175 -14.15045305 region=Region_1 adf.R=1.30
        C -6.30389921 2.59556235 9.281319760000001 region=Region_1 adf.R=2.00
        C -3.99197346 8.267876469999999 14.2827113 region=Region_1 adf.R=2.00
        H -3.20556098 10.29404777 5.47667989 region=Region_1 adf.R=1.30
        C -7.45914337 0.41673628 -0.71435079 region=Region_1 adf.R=2.00
        C -4.01825448 8.30466683 5.70911715 region=Region_1 adf.R=2.00
        H -8.32215311 -2.83078903 14.1471876 region=Region_1 adf.R=1.30
        C -4.96143388 6.03154544 5.71469285 region=Region_1 adf.R=2.00
        C -3.56904047 9.408731939999999 3.60129905 region=Region_1 adf.R=2.00
        H -3.20014232 10.29178021 -11.72126458 region=Region_1 adf.R=1.30
        H -6.66056007 1.43855727 -15.33367837 region=Region_1 adf.R=1.30
        C -6.55316643 2.70236256 -0.71820029 region=Region_1 adf.R=2.00
        C -5.90775967 3.76603566 5.71318659 region=Region_1 adf.R=2.00
        C -4.89539392 5.99105897 -14.2500032 region=Region_1 adf.R=2.00
        C -4.01825448 8.30466683 -5.71032608 region=Region_1 adf.R=2.00
        H -3.20786076 10.24686175 14.14924413 region=Region_1 adf.R=1.30
        C -3.55106124 9.403735319999999 9.267286329999999 region=Region_1 adf.R=2.00
        C -4.96143388 6.03154544 -5.71590178 region=Region_1 adf.R=2.00
        H -3.19830166 10.29116838 7.3916696 region=Region_1 adf.R=1.30
        C -4.49204266 7.17400591 4.99852858 region=Region_1 adf.R=2.00
        C -5.39265585 4.88716785 -9.283061 region=Region_1 adf.R=2.00
        C -3.55680564 9.405101820000001 -7.89546019 region=Region_1 adf.R=2.00
        C -5.87990597 3.75401452 7.13764076 region=Region_1 adf.R=2.00
        H -8.44891792 -2.8275258 7.38997293 region=Region_1 adf.R=1.30
        C -6.30389921 2.59556235 -9.282528689999999 region=Region_1 adf.R=2.00
        C -8.233995159999999 -1.88279949 4.97187556 region=Region_1 adf.R=2.00
        H -8.38626339 -2.85194777 9.771982039999999 region=Region_1 adf.R=1.30
        C -7.55569264 -0.84502535 14.28110169 region=Region_1 adf.R=2.00
        C -6.44853416 2.65894393 3.56932369 region=Region_1 adf.R=2.00
        C -6.67491193 1.44069585 14.24811462 region=Region_1 adf.R=2.00
        C -3.55319272 9.39662354 -12.21097331 region=Region_1 adf.R=2.00
        C -8.233995159999999 -1.88279949 -4.97308449 region=Region_1 adf.R=2.00
        H -3.20763422 10.29315764 -3.09865564 region=Region_1 adf.R=1.30
        C -4.50216693 7.17587895 3.57220083 region=Region_1 adf.R=2.00
        C -7.23314484 0.31948966 -7.8621185 region=Region_1 adf.R=2.00
        C -7.55569264 -0.84502535 -14.28231061 region=Region_1 adf.R=2.00
        C -6.39837396 2.6363399 -5.00198058 region=Region_1 adf.R=2.00
        C -7.19885131 0.3027318 9.287701309999999 region=Region_1 adf.R=2.00
        H -3.18896008 10.28707857 -9.7755609 region=Region_1 adf.R=1.30
        C -6.99295575 1.56070775 1.43099318 region=Region_1 adf.R=2.00
        C -3.56806732 9.40999689 -4.97309236 region=Region_1 adf.R=2.00
        H -5.77870289 3.71320047 -15.32681797 region=Region_1 adf.R=1.30
        C -5.47946689 4.92103355 3.5684181 region=Region_1 adf.R=2.00
        C -7.12436028 0.29977609 -13.57462439 region=Region_1 adf.R=2.00
        C -7.32478486 0.35896362 -5.00048456 region=Region_1 adf.R=2.00
        C -4.94556638 6.02684598 -7.14267972 region=Region_1 adf.R=2.00
        C -5.84527406 3.73958832 9.989179780000001 region=Region_1 adf.R=2.00
        C -4.92462284 6.0165424 -9.995720390000001 region=Region_1 adf.R=2.00
        H -8.44891792 -2.8275258 -7.39118186 region=Region_1 adf.R=1.30
        C -4.94556638 6.02684598 7.14147079 region=Region_1 adf.R=2.00
        C -7.69996222 -0.81461929 7.15296097 region=Region_1 adf.R=2.00
        C -6.79794192 1.47568484 -7.14245903 region=Region_1 adf.R=2.00
        C -7.62464 -0.84709572 -10.00408793 region=Region_1 adf.R=2.00
        H -4.88776357 5.98418744 -15.33440236 region=Region_1 adf.R=1.30
        C -5.36447643 4.87192943 12.12227478 region=Region_1 adf.R=2.00
        H -8.664743489999999 -2.73751752 -3.09957191 region=Region_1 adf.R=1.30
        C -4.89539392 5.99105897 14.24879428 region=Region_1 adf.R=2.00
        C -6.99295575 1.56070775 -1.4322021 region=Region_1 adf.R=2.00
        C -4.02352768 8.30451994 2.86342569 region=Region_1 adf.R=2.00
        C -7.23314484 0.31948966 7.86090957 region=Region_1 adf.R=2.00
        H -8.57918085 -2.77400477 -5.47759177 region=Region_1 adf.R=1.30
        C -3.55499342 9.377776920000001 13.60221299 region=Region_1 adf.R=2.00
        H -5.77870289 3.71320047 15.32560905 region=Region_1 adf.R=1.30
        H -7.53773621 -0.83679082 -15.36575794 region=Region_1 adf.R=1.30
        C -3.55106124 9.403735319999999 -9.26849526 region=Region_1 adf.R=2.00
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        C -5.5429176 4.94853392 0.71557553 region=Region_1 adf.R=2.00
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        C -5.90775967 3.76603566 -5.71439552 region=Region_1 adf.R=2.00
        H -3.99225109 8.252382519999999 -15.36738765 region=Region_1 adf.R=1.30
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        C -6.94247386 1.5390254 -2.85759024 region=Region_1 adf.R=2.00
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        C -4.92462284 6.0165424 9.99451146 region=Region_1 adf.R=2.00
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        C -6.71478515 1.44365934 -11.42312672 region=Region_1 adf.R=2.00
        H -8.664743489999999 -2.73751752 3.09836299 region=Region_1 adf.R=1.30
        C -7.12436028 0.29977609 13.57341546 region=Region_1 adf.R=2.00
        H -6.66056007 1.43855727 15.33246945 region=Region_1 adf.R=1.30
        C -5.9937105 3.80248797 2.85557819 region=Region_1 adf.R=2.00
        C -7.14767154 0.29260965 12.14222265 region=Region_1 adf.R=2.00
        C -3.99130418 8.302192829999999 11.45668996 region=Region_1 adf.R=2.00
        C -3.55680564 9.405101820000001 7.89425126 region=Region_1 adf.R=2.00
        C -6.32739239 2.6063756 -7.85119341 region=Region_1 adf.R=2.00
        C -3.9967583 8.300145669999999 -10.00559032 region=Region_1 adf.R=2.00
        C -3.55499342 9.377776920000001 -13.60342192 region=Region_1 adf.R=2.00
        C -8.28409744 -1.86097597 3.60220997 region=Region_1 adf.R=2.00
        C -5.44707437 4.90801673 5.00019511 region=Region_1 adf.R=2.00
        C -7.99234834 -1.95481469 13.6003237 region=Region_1 adf.R=2.00
        C -5.00210118 6.04688975 -2.85561176 region=Region_1 adf.R=2.00
        C -7.75486006 -0.78965792 5.70901612 region=Region_1 adf.R=2.00
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        C -8.09915638 -1.9377006 -7.89374622 region=Region_1 adf.R=2.00
        H -4.88776357 5.98418744 15.33319344 region=Region_1 adf.R=1.30
        C -8.06252213 -1.95343878 9.265306430000001 region=Region_1 adf.R=2.00
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        C -3.9967583 8.300145669999999 10.00438139 region=Region_1 adf.R=2.00
        C -6.83798141 1.49430268 5.71495218 region=Region_1 adf.R=2.00
        C -5.40539765 4.89116788 7.85005725 region=Region_1 adf.R=2.00
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        C -5.35012311 4.86055605 -13.56189617 region=Region_1 adf.R=2.00
        C -7.62464 -0.84709572 10.002879 region=Region_1 adf.R=2.00
        C -6.44853416 2.65894393 -3.57053262 region=Region_1 adf.R=2.00
        C -3.51659754 9.3858139 -0.68567892 region=Region_1 adf.R=2.00
        H -3.99225109 8.252382519999999 15.36617873 region=Region_1 adf.R=1.30
        C -3.51659754 9.3858139 0.68447 region=Region_1 adf.R=2.00
        C -5.39265585 4.88716785 9.281852069999999 region=Region_1 adf.R=2.00
        C -4.44914499 7.15016624 12.14336846 region=Region_1 adf.R=2.00
        C -5.82770925 3.7325257 11.41361584 region=Region_1 adf.R=2.00
        C -6.71478515 1.44365934 11.42191779 region=Region_1 adf.R=2.00
        C -4.4699335 7.16668682 7.8617993 region=Region_1 adf.R=2.00
        C -5.02282382 6.05578986 1.429155 region=Region_1 adf.R=2.00
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        C -5.84527406 3.73958832 -9.99038871 region=Region_1 adf.R=2.00
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        C -4.01571569 8.30003383 1.42070327 region=Region_1 adf.R=2.00
        H 0.53160513533831 2.25453532442474 4.6075594127705 adf.R=1.30
        C -2.19603512 1.89899387 -0.00102379 adf.R=2.00
        C 1.36055419 -2.53117254 -0.00072544 adf.R=2.00
        N -1.879595 -0.44020497 -0.00061355 adf.R=1.83
        C -0.43311346771921 0.32790156649624 -4.87030114876952 adf.R=2.00
        H -0.40272211 5.30033956 -0.00019604 adf.R=1.30
        H -0.92808017161509 -1.82175906511849 -2.29992045272463 adf.R=1.30
        C -4.14936616 0.20911994 -0.00060814 adf.R=2.00
        C -4.51937562 -1.13803789 -0.00049547 adf.R=2.00
        H -3.83600695 -3.19317478 -0.00026909 adf.R=1.30
        C -2.80068421 0.55179062 -0.0009985300000000001 adf.R=2.00
        C 0.27518362 -4.67313092 -0.00049005 adf.R=2.00
        C -0.82835598067911 -0.82851996394412 -4.20068648307922 adf.R=2.00
        H -4.03306037 2.97993192 -0.00114707 adf.R=1.30
        H -0.6082631618869 0.44258260095982 -5.94157944496725 adf.R=1.30
        H -0.60893549689425 0.44351623341198 5.94116107186196 adf.R=1.30
    End
    BondOrders
         1 21 1.5
         1 234 1.5
         1 246 1.0
         2 7 1.0
         3 4 1.0
         4 7 1.5
         4 17 1.5
         5 13 1.5
         5 20 1.5
         5 235 1.0
         6 21 1.5
         6 31 1.5
         6 238 1.0
         7 237 1.5
         8 245 1.0
         9 31 1.5
         9 234 1.0
         10 33 1.5
         10 36 1.5
         11 14 1.5
         11 34 1.0
         11 244 1.5
         12 17 1.5
         12 239 1.0
         12 245 1.5
         14 24 1.5
         14 29 1.0
         15 36 1.0
         16 30 1.5
         18 9 1.0
         18 10 1.0
         18 17 1.0
         18 20 1.0
         18 29 1.0
         18 236 1.0
         19 32 1.5
         19 35 1.0
         19 36 1.5
         21 27 1.0
         22 244 1.0
         23 241 1.0
         24 38 1.5
         24 236 1.0
         25 240 1.0
         26 30 1.5
         28 37 1.0
         28 235 1.5
         28 244 1.5
         29 235 1.5
         30 31 1.0
         32 40 1.5
         32 248 1.0
         33 39 1.0
         33 40 1.5
         38 241 1.5
         38 242 1.0
         40 233 1.0
         41 48 1.0
         41 161 1.5
         41 169 1.5
         42 139 1.0
         42 155 1.5
         42 208 1.5
         43 114 1.5
         43 142 1.0
         43 206 1.5
         44 111 1.0
         44 174 1.5
         44 213 1.5
         45 115 1.0
         45 141 1.5
         45 145 1.0
         46 51 1.5
         46 99 1.5
         46 137 1.0
         47 68 1.0
         48 60 1.5
         48 221 1.5
         49 129 1.0
         49 171 1.5
         49 209 1.5
         50 187 1.0
         50 195 1.5
         50 202 1.5
         51 132 1.0
         51 220 1.5
         52 73 1.0
         52 75 1.5
         52 78 1.5
         53 97 1.0
         54 188 1.5
         54 197 1.5
         54 226 1.0
         55 101 1.5
         55 125 1.0
         55 206 1.5
         56 161 1.5
         56 217 1.5
         56 225 1.0
         57 86 1.0
         58 103 1.0
         58 112 1.5
         58 185 1.5
         59 179 1.0
         60 143 1.0
         60 177 1.5
         61 158 1.5
         61 197 1.0
         61 204 1.5
         62 177 1.0
         63 78 1.0
         64 124 1.5
         64 144 1.0
         64 181 1.5
         65 91 1.0
         66 201 1.0
         67 113 1.0
         67 147 1.5
         67 199 1.5
         68 131 1.5
         68 153 1.5
         69 146 1.5
         69 152 1.5
         69 175 1.0
         70 157 1.0
         71 116 1.5
         71 209 1.0
         71 215 1.5
         72 131 1.5
         72 178 1.0
         72 227 1.5
         74 127 1.0
         74 218 1.5
         74 229 1.5
         75 89 1.5
         75 189 1.0
         76 160 1.0
         77 89 1.0
         77 119 1.5
         77 159 1.5
         78 128 1.5
         79 100 1.0
         80 168 1.0
         81 127 1.5
         81 138 1.5
         81 207 1.0
         82 92 1.0
         82 159 1.5
         82 224 1.5
         83 123 1.0
         83 174 1.5
         83 203 1.5
         84 110 1.5
         84 141 1.0
         84 230 1.5
         85 131 1.0
         86 154 1.5
         86 170 1.5
         87 115 1.5
         87 225 1.5
         87 230 1.0
         88 154 1.0
         89 103 1.5
         90 117 1.5
         90 187 1.5
         90 208 1.0
         91 134 1.5
         91 141 1.5
         92 172 1.5
         92 209 1.5
         93 228 1.0
         94 155 1.0
         94 187 1.5
         94 216 1.5
         95 158 1.5
         95 162 1.5
         95 231 1.0
         96 166 1.0
         97 149 1.5
         97 160 1.5
         98 151 1.5
         98 211 1.5
         98 224 1.0
         99 149 1.5
         99 150 1.0
         100 157 1.5
         100 196 1.5
         101 130 1.0
         101 198 1.5
         102 219 1.0
         103 128 1.5
         104 121 1.0
         104 173 1.5
         104 193 1.0
         105 113 1.5
         105 133 1.0
         105 163 1.5
         106 135 1.5
         106 139 1.5
         106 176 1.0
         107 129 1.0
         107 175 1.5
         107 215 1.5
         108 134 1.0
         109 207 1.5
         109 211 1.5
         109 218 1.0
         110 167 1.0
         110 219 1.5
         112 151 1.5
         112 159 1.0
         113 168 1.5
         114 135 1.0
         114 198 1.5
         115 208 1.5
         116 180 1.5
         116 182 1.0
         117 145 1.5
         117 200 1.0
         118 164 1.0
         119 172 1.5
         119 184 1.0
         120 129 1.5
         120 162 1.0
         120 228 1.5
         121 135 1.5
         121 155 1.5
         122 193 1.5
         122 199 1.0
         122 201 1.5
         124 182 1.5
         124 220 1.0
         126 165 1.0
         126 220 1.5
         126 227 1.5
         127 142 1.5
         128 232 1.0
         134 156 1.5
         136 169 1.0
         136 185 1.5
         136 212 1.5
         137 182 1.5
         137 183 1.5
         138 169 1.5
         138 217 1.0
         139 225 1.5
         140 205 1.0
         142 176 1.5
         143 219 1.5
         143 223 1.5
         144 180 1.5
         144 191 1.5
         145 156 1.5
         146 160 1.5
         146 222 1.0
         147 195 1.5
         147 216 1.0
         148 158 1.0
         149 152 1.0
         151 212 1.0
         152 183 1.5
         153 170 1.0
         153 181 1.5
         154 189 1.5
         156 196 1.0
         157 205 1.5
         161 223 1.0
         162 192 1.5
         163 194 1.0
         163 214 1.5
         164 173 1.5
         164 201 1.5
         166 175 1.5
         166 228 1.5
         168 213 1.5
         170 191 1.5
         171 192 1.0
         171 224 1.5
         172 180 1.0
         173 198 1.0
         174 202 1.0
         176 217 1.5
         177 179 1.5
         179 232 1.5
         181 227 1.0
         183 215 1.0
         184 189 1.5
         184 191 1.0
         185 221 1.0
         186 196 1.5
         186 200 1.5
         186 203 1.0
         188 210 1.0
         188 229 1.5
         190 214 1.0
         192 204 1.5
         193 216 1.5
         195 213 1.0
         197 218 1.5
         199 214 1.5
         200 202 1.5
         203 205 1.5
         204 211 1.0
         206 229 1.0
         207 212 1.5
         221 232 1.5
         223 230 1.5
         234 243 1.5
         236 243 1.0
         237 245 1.5
         237 247 1.0
         240 241 1.5
         240 243 1.5
    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=Water cav0=0.0 cav1=0.0067639
        Charged method=CONJ
        C-Mat POT
        SCF VAR ALL 
        CSMRSP
    End
    NumericalQuality Good
EndEngine
