Task GeometryOptimization
Constraints
    Dihedral 14 51 6 9 8.6 
    Dihedral 12 40 106 100 231.1 
    Dihedral 53 37 103 102 2.5 
End
System
    Atoms
        C 0.14382733 -0.88320085 1.87983218 
        O 2.67871924 -4.13614533 2.23139068 
        O 3.20249836 -4.32546559 6.40563709 
        C 0.68955312 -2.11461621 2.22272185 
        O 2.51221447 -2.406691 5.40701993 
        N -0.08331526 -3.16316315 2.59634828 
        H 1.49624668 -9.94789574 4.41901157 
        H 0.43686697 -6.68813817 -2.46128916 
        C -1.42584054 -2.99198889 2.63391435 
        H -1.68989852 0.24787351 1.65177303 
        H 2.42299284 -5.33660455 -1.71315168 
        C -1.32437356 -6.44707789 1.91607577 
        H 4.0156245 -9.93597113 4.24925689 
        N -0.88743217 -5.87046176 3.09094429 
        C -1.23973856 -0.70831455 1.91732821 
        H 0.80954954 -3.25032057 8.12329787 
        H -1.57358068 -3.95727831 8.468063860000001 
        C 2.32769587 -3.53833087 5.93617277 
        C 3.43235286 -9.04417048 4.02400923 
        C 4.05474668 -7.86130129 3.62746044 
        C 3.28643608 -6.73436898 3.35797591 
        N 1.93618171 -6.73171192 3.4743315 
        C 1.3342294 -7.89101503 3.84114768 
        C 2.04134142 -9.05312756 4.12309556 
        H 5.13717926 -7.79565077 3.527447 
        H 3.75990697 -5.79881797 3.06026481 
        H 0.25029865 -7.88258984 3.91436451 
        C -2.03388734 -1.78762388 2.30373936 
        H 0.81080346 -0.07234872000000001 1.59008042 
        H 1.76833002 -2.28415475 2.22465647 
        H -2.02688502 -3.84580647 2.93531792 
        C -1.67809006 -5.78784062 4.19261742 
        C -2.9510671 -6.35649101 4.16749875 
        C -3.39369314 -7.00173293 3.01339487 
        C -2.5836783 -7.04257973 1.87505623 
        H -3.59492066 -6.29158926 5.03947066 
        C 1.70616182 -5.19839936 0.30738859 
        N 0.72927392 -5.53461515 1.17041014 
        H -4.3759954 -7.47118874 2.99259199 
        C -0.37755572 -6.26015944 0.8051668199999999 
        C -0.49246022 -6.68683021 -0.51902667 
        C 0.51769063 -6.35734507 -1.42723528 
        H -2.93517325 -7.51283298 0.95897203 
        C -1.04082004 -5.06920904 5.30222977 
        N 0.25697092 -4.63725614 5.0889232 
        C 0.88392828 -4.00434407 6.10753539 
        C 0.25548382 -3.76211826 7.33766776 
        H -3.11894202 -1.71010665 2.35174848 
        C -1.06053043 -4.1596208 7.52854804 
        C -1.7128727 -4.82372816 6.49352684 
        Ru 0.83333534 -4.99087301 3.04053177 
        H -2.74455043 -5.14546785 6.60339106 
        C 1.6274595 -5.60454033 -1.01989149 
        C 2.81447493 -4.38320921 0.95721797 
        H -1.35723542 -7.2658984 -0.83755465 
        O 3.77467882 -3.99835807 0.25780395 
        C -2.36750416 -0.30431806 -6.25454696 
        O -0.29227631 -3.99891326 -6.80348179 
        O 2.18182935 -3.32691378 -3.46256311 
        C -1.77924414 -1.51578001 -5.91091367 
        O 1.13685535 -1.59910919 -4.50090054 
        N -2.51058905 -2.57205893 -5.47988884 
        H -0.7601466 -9.35017861 -3.81303794 
        H -4.58053625 -7.17420611 -9.05917575 
        C -3.8535212 -2.42892527 -5.38432764 
        H -4.23463254 0.7817874500000001 -6.42216894 
        H -2.45126382 -5.99830066 -9.702987909999999 
        C -3.99768026 -5.70473007 -4.60694921 
        H 1.74224332 -9.320826240000001 -4.14979681 
        N -3.03420276 -4.95142831 -3.96822585 
        C -3.75151063 -0.15835603 -6.15724892 
        H 0.94326456 -1.55418418 -1.1919054 
        H -0.99026298 -1.80644409 0.3879043 
        C 1.20663639 -2.5440961 -3.66616167 
        C 1.1415846 -8.427769079999999 -4.31685578 
        C 1.73128245 -7.23349737 -4.72889469 
        C 0.94208018 -6.10546462 -4.9228055 
        N -0.39741547 -6.11267742 -4.7168154 
        C -0.96879636 -7.28265775 -4.33529962 
        C -0.23968034 -8.44645933 -4.12562544 
        H 2.8043619 -7.15981034 -4.8993168 
        H 1.39079475 -5.16132985 -5.23155628 
        H -2.04546203 -7.28173756 -4.18994569 
        C -4.50283659 -1.24555356 -5.71182181 
        H -1.73276515 0.51398161 -6.59186946 
        H -0.69796144 -1.6620541 -5.95493958 
        H -4.42091901 -3.28849536 -5.0374818 
        C -3.19094402 -4.50914191 -2.6932887 
        C -4.32923548 -4.87465585 -1.97554442 
        C -5.28914563 -5.68860512 -2.57576923 
        C -5.13229583 -6.10168436 -3.90180507 
        H -4.46909696 -4.52239623 -0.95797546 
        C -2.09752892 -5.30825364 -7.6994318 
        N -2.54188559 -5.2952917 -6.42878772 
        H -6.16887753 -6.0005078 -2.0149415 
        C -3.70287139 -5.91243445 -6.03364745 
        C -4.45358905 -6.60215274 -6.9872989 
        C -4.0021483 -6.63659868 -8.30972955 
        H -5.89345083 -6.70735748 -4.38935016 
        C -2.08067144 -3.66315738 -2.24009008 
        N -1.03905769 -3.48623903 -3.13456481 
        C 0.01627137 -2.74163649 -2.73074347 
        C 0.06711238 -2.14085015 -1.46452374 
        H -5.58605207 -1.19027603 -5.6156653 
        C -1.00053932 -2.28688969 -0.58980702 
        C -2.08670227 -3.06146327 -0.9874799399999999 
        Ru -1.53388915 -4.36931108 -5.03942015 
        H -2.94314903 -3.19457993 -0.33270942 
        C -2.81761833 -5.98422654 -8.67787384 
        C -0.79555506 -4.54143006 -7.87836424 
        H -5.37699224 -7.10348298 -6.70337862 
        O -0.28555038 -4.468547 -9.01584618 
    End
    BondOrders
         1 4 1.5
         1 15 1.5
         1 29 1.0
         2 54 1.5
         3 18 1.5
         4 6 1.5
         4 30 1.0
         5 18 1.5
         6 9 1.5
         7 24 1.0
         8 42 1.0
         9 28 1.5
         9 31 1.0
         10 15 1.0
         11 53 1.0
         12 14 1.0
         12 35 1.5
         12 40 1.5
         13 19 1.0
         14 32 1.0
         15 28 1.5
         16 47 1.0
         17 49 1.0
         18 46 1.0
         19 20 1.5
         19 24 1.5
         20 21 1.5
         20 25 1.0
         21 22 1.5
         21 26 1.0
         22 23 1.5
         23 24 1.5
         23 27 1.0
         28 48 1.0
         32 33 1.5
         32 44 1.5
         33 34 1.5
         33 36 1.0
         34 35 1.5
         34 39 1.0
         35 43 1.0
         37 38 1.5
         37 53 1.5
         37 54 1.0
         38 40 1.0
         40 41 1.5
         41 42 1.5
         41 55 1.0
         42 53 1.5
         44 45 1.0
         44 50 1.5
         45 46 1.5
         46 47 1.5
         47 49 1.5
         49 50 1.5
         50 52 1.0
         51 2 1.0
         51 6 1.0
         51 14 1.0
         51 22 1.0
         51 38 1.0
         51 45 1.0
         54 56 1.5
         57 60 1.5
         57 71 1.5
         57 85 1.0
         58 110 1.5
         59 74 1.5
         60 62 1.5
         60 86 1.0
         61 74 1.5
         62 65 1.5
         63 80 1.0
         64 98 1.0
         65 84 1.5
         65 87 1.0
         66 71 1.0
         67 109 1.0
         68 70 1.0
         68 91 1.5
         68 96 1.5
         69 75 1.0
         70 88 1.0
         71 84 1.5
         72 103 1.0
         73 105 1.0
         74 102 1.0
         75 76 1.5
         75 80 1.5
         76 77 1.5
         76 81 1.0
         77 78 1.5
         77 82 1.0
         78 79 1.5
         79 80 1.5
         79 83 1.0
         84 104 1.0
         88 89 1.5
         88 100 1.5
         89 90 1.5
         89 92 1.0
         90 91 1.5
         90 95 1.0
         91 99 1.0
         93 94 1.5
         93 109 1.5
         93 110 1.0
         94 96 1.0
         96 97 1.5
         97 98 1.5
         97 111 1.0
         98 109 1.5
         100 101 1.0
         100 106 1.5
         101 102 1.5
         102 103 1.5
         103 105 1.5
         105 106 1.5
         106 108 1.0
         107 58 1.0
         107 62 1.0
         107 70 1.0
         107 78 1.0
         107 94 1.0
         107 101 1.0
         110 112 1.5
    End
End

Engine ADF
    Basis
        Type DZP
        Core Small
    End
    XC
        GGA BP86
        DISPERSION GRIMME4
    End
    NumericalQuality Good
EndEngine
