Task GeometryOptimization
System
    Atoms
        N -5.190792 -5.386633 -6.902986 
        C -6.274963 -10.295076 -7.898802 
        C -6.029901 -7.420797 -13.253441 
        C -4.884128 -7.008956 -12.575877 
        C -7.247108 -7.42162 -12.58739 
        O -8.989284 -7.971317 -9.856804 
        O -9.231159999999999 -5.85604 -10.660679 
        H -2.36433 -4.347352 -0.446728 
        O -8.129312000000001 -5.647133 -4.982196 
        C -1.001373 -4.829217 -2.067677 
        C -0.480378 -4.364 -3.272212 
        C -0.898149 -3.138303 -3.767152 
        N -1.818367 -2.379023 -3.12978 
        C -2.312467 -2.824689 -1.950747 
        C -1.926845 -4.035009 -1.39454 
        H 0.252484 -4.942654 -3.834318 
        H -0.510155 -2.727976 -4.696773 
        H -3.044579 -2.196128 -1.451522 
        O -7.680979 -6.152488 -7.139456 
        C -6.481247 -8.971081 -8.259684 
        N -5.562987 -8.011312999999999 -8.000892 
        C -4.414404 -8.361132 -7.380594 
        C -4.148976 -9.667534 -6.996263 
        H -7.044043 -11.032668 -8.128024999999999 
        H -7.389257 -8.649305 -8.776275999999999 
        H -3.690378 -7.574317 -7.18654 
        H -0.578638 -5.233642 -10.331625 
        C -3.858441 -5.084 -6.964232 
        C -7.657299 -1.743167 -10.120963 
        C -6.371385 -2.163279 -10.453332 
        C -4.982851 -6.639768 -11.240578 
        C -5.913191 -3.382051 -9.978135 
        N -6.667501 -4.183368 -9.189489 
        C -7.925786 -3.786587 -8.890434000000001 
        C -8.444152000000001 -2.57883 -9.332687 
        C -3.203116 -4.701909 -5.797537 
        Ru -2.363628 -0.526373 -3.91693 
        H -2.342153 1.713997 0.615241 
        H -5.713602 -1.553734 -11.072857 
        H 1.626192 1.387884 -1.033295 
        H 0.103075 2.181078 0.792261 
        C 0.905272 0.019318 -3.301782 
        H -4.912521 -3.729849 -10.222778 
        H -8.50173 -4.46812 -8.269053 
        C -3.927333 -4.619807 -4.610039 
        C -7.352104 -5.731735 -5.952113 
        H -2.136537 -4.48935 -5.817853 
        H -3.424973 -4.344665 -3.687065 
        H -5.875602 -4.857174 -3.670035 
        C -3.284801 -5.288443 -8.294218000000001 
        N -4.192806 -5.79208 -9.197514999999999 
        Ru -5.995036 -6.056811 -8.558966 
        H -3.923053 -6.97041 -13.08501 
        C -3.010675 3.872092 -5.889269 
        C -4.115332 3.100176 -5.539232 
        H -1.250262 -4.645543 -8.005383 
        C -3.914742 1.849921 -4.972407 
        N -2.679443 1.351906 -4.74363 
        C -1.602744 2.101082 -5.077333 
        C -1.737836 3.357844 -5.650386 
        H -5.132884 3.453927 -5.701737 
        H -4.763302 1.23042 -4.693982 
        H -0.623051 1.666469 -4.863069 
        H -3.20656 -9.894523 -6.498501 
        H -8.167085999999999 -7.709889 -13.095292 
        C -7.298728 -7.038573 -11.242905 
        H -5.968999 -7.721732 -14.299655 
        C -8.62459 -6.950652 -10.507654 
        C -3.84505 -6.139673 -10.463611 
        C -5.093138 -10.657329 -7.255528 
        C -2.532732 -5.949051 -10.888003 
        C -1.603633 -5.400982 -10.0025 
        H -9.460368000000001 -2.302575 -9.051026 
        C -1.97336 -5.071973 -8.697457 
        H -0.841506 3.924014 -5.903775 
        H -2.234327 -6.215188 -11.900669 
        C -5.292955 -4.918051 -4.58829 
        C -4.726053 -2.062745 -7.009984 
        C -3.650925 -1.629162 -6.248475 
        N -3.839273 -1.261715 -4.972927 
        C -5.064046 -1.279636 -4.362882 
        C -6.165057 -1.726593 -5.087054 
        C -5.988439 -2.116821 -6.415653 
        C -2.205331 -1.53033 -6.69334 
        H -7.152978 -1.758162 -4.629582 
        H -6.851011 -2.448983 -6.987996 
        H -4.558513 -2.346197 -8.045762 
        C -5.0369 -0.707276 -3.013595 
        N -3.78923 -0.256668 -2.646994 
        C -3.562619 0.408186 -1.483784 
        C -4.619468 0.622956 -0.6031879999999999 
        C -5.888013 0.145983 -0.936001 
        C -6.1053 -0.517038 -2.145708 
        H -4.459116 1.149006 0.336414 
        H -6.719319 0.299775 -0.248633 
        H -7.098742 -0.874644 -2.411996 
        C -2.151706 0.7662 -1.308633 
        N -1.314219 0.381695 -2.334455 
        C 0.013165 0.579838 -2.208461 
        C 0.549292 1.232546 -1.093719 
        C -0.296094 1.664375 -0.08094999999999999 
        C -1.663507 1.412971 -0.180581 
        O 1.299676 -1.160968 -3.097435 
        O 1.174612 0.786905 -4.269481 
        O -1.903021 -1.928356 -7.83351 
        O -1.370265 -1.046159 -5.818707 
        N -6.186228 -6.684561 -10.568197 
        C -5.904628 -5.318313 -5.768418 
        H -0.691095 -5.791837 -1.660185 
        H -4.910591 -11.69207 -6.963453 
        H -3.13968 4.85774 -6.337841 
        H -8.039712 -0.784616 -10.473182 
    End
    BondOrders
         1 28 1.0
         1 108 1.5
         2 20 1.5
         2 24 1.0
         2 70 1.5
         3 4 1.5
         3 5 1.5
         3 67 1.0
         4 31 1.5
         4 53 1.0
         5 65 1.0
         5 66 1.5
         6 68 1.5
         7 68 1.5
         8 15 1.0
         9 46 1.5
         10 11 1.5
         10 15 1.5
         10 109 1.0
         11 12 1.5
         11 16 1.0
         12 13 1.5
         12 17 1.0
         13 14 1.5
         14 15 1.5
         14 18 1.0
         19 46 1.5
         20 21 1.5
         20 25 1.0
         21 22 1.5
         22 23 1.5
         22 26 1.0
         23 64 1.0
         23 70 1.5
         27 72 1.0
         28 36 1.5
         28 50 1.5
         29 30 1.5
         29 35 1.5
         29 112 1.0
         30 32 1.5
         30 39 1.0
         31 69 1.5
         31 107 1.0
         32 33 1.5
         32 43 1.0
         33 34 1.5
         34 35 1.5
         34 44 1.0
         35 73 1.0
         36 45 1.5
         36 47 1.0
         37 13 1.0
         37 58 1.0
         37 80 1.0
         37 89 1.0
         37 98 1.0
         37 106 1.0
         38 102 1.0
         40 100 1.0
         41 101 1.0
         42 99 1.0
         42 103 1.5
         42 104 1.5
         45 48 1.0
         45 77 1.5
         46 108 1.0
         49 77 1.0
         50 51 1.0
         50 74 1.5
         51 69 1.0
         52 1 1.0
         52 19 1.0
         52 21 1.0
         52 33 1.0
         52 51 1.0
         52 107 1.0
         54 55 1.5
         54 60 1.5
         54 111 1.0
         55 57 1.5
         55 61 1.0
         56 74 1.0
         57 58 1.5
         57 62 1.0
         58 59 1.5
         59 60 1.5
         59 63 1.0
         60 75 1.0
         66 68 1.0
         66 107 1.5
         69 71 1.5
         70 110 1.0
         71 72 1.5
         71 76 1.0
         72 74 1.5
         77 108 1.5
         78 79 1.5
         78 83 1.5
         78 87 1.0
         79 80 1.5
         79 84 1.0
         80 81 1.0
         81 82 1.5
         81 88 1.5
         82 83 1.5
         82 85 1.0
         83 86 1.0
         84 105 1.5
         84 106 1.5
         88 89 1.0
         88 93 1.5
         89 90 1.0
         90 91 1.5
         90 97 1.5
         91 92 1.5
         91 94 1.0
         92 93 1.5
         92 95 1.0
         93 96 1.0
         97 98 1.0
         97 102 1.5
         98 99 1.5
         99 100 1.5
         100 101 1.5
         101 102 1.5
    End
End

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