Task GeometryOptimization
GeometryOptimization
    Method Quasi-Newton
    SCMGO
        Step
            TrustRadius 0.0001
            VariableTrustRadius No
        End
    End
    CoordinateType Cartesian
End
Constraints
    Block Region_1
    FixedRegion Region_2
End
System
    Atoms
        H 0.4493554 6.25475393 -4.23314753 region=Region_1
        H 5.34410884 6.3877312 -3.62255038 region=Region_1
        H -3.5918504 -3.11961594 2.28083534 region=Region_2
        C 1.28967399 5.12068756 2.28083542 region=Region_2
        H 1.94668357 0.45354412 -4.54800086 region=Region_1
        H 8.783111419999999 3.89759614 2.28083537 region=Region_2
        H 8.7799893 -0.9728648 2.28083537 region=Region_2
        H -4.82445694 3.9066071 2.28083537 region=Region_2
        C 2.75495573 2.9831476 -6.74605357 
        C 3.84033321 2.50829063 -7.4786104 
        C 4.86446997 1.82172883 -6.82282055 
        C -1.59393511 2.69582356 2.28083544 region=Region_2
        C -3.73687108 -0.97990335 2.28083538 region=Region_2
        H 4.10475343 4.28705749 -3.97652384 region=Region_1
        C 0.55194284 3.93317825 2.28083545 region=Region_2
        H 1.57589502 8.476164560000001 -3.93354981 region=Region_1
        C 5.60295512 5.11945507 2.2808354 region=Region_2
        C 0.25047303 4.71670643 -8.96842949 
        C 1.40478076 4.03274245 -8.577973399999999 
        C 2.69574946 2.6959923 2.28083546 region=Region_2
        H -1.13824733 6.08787073 2.2808354 region=Region_2
        Ru 1.23785492 3.42240416 -4.33820505 
        C 1.28468525 -2.1861609 2.28083542 region=Region_2
        H 8.76213635 1.46235476 2.28083537 region=Region_2
        H -1.61456598 2.61309537 -4.68700212 region=Region_1
        C -0.88266121 1.46878233 2.28083546 region=Region_2
        C 4.8039674 1.60531916 -5.4435283 
        H 2.15615246 3.74918581 -9.313641329999999 
        C -0.90340399 -1.00211579 2.28083543 region=Region_2
        C 2.30456503 1.58917722 -0.77502563 
        C -0.89994296 3.93969458 2.28083544 region=Region_2
        C 2.16820726 7.56098799 -3.89190523 region=Region_1
        C 7.69196843 3.91385207 2.28083538 region=Region_2
        C 3.40400303 1.46582769 2.28083546 region=Region_2
        H 3.8942412 2.66953093 -8.553934679999999 
        C 1.68494428 2.38843891 -1.72096903 
        C 0.5512068 1.46777436 2.28083547 region=Region_2
        C -3.04847955 -2.17328713 2.28083537 region=Region_2
        C -3.04328304 5.11391558 2.28083539 region=Region_2
        C 6.99866821 -2.18019117 2.28083539 region=Region_2
        C 4.85519356 -1.00605622 2.28083543 region=Region_2
        C 0.33910759 3.10853928 -1.58133337 
        H 5.05625663 0.69640315 -2.58765768 
        O -0.25826476 3.0073544 -0.5098742000000001 
        C 6.9871027 0.24352533 2.2808354 region=Region_2
        C 2.67048055 5.1197635 2.28083542 region=Region_2
        C 2.69409763 0.23659108 2.28083546 region=Region_2
        C 4.26060231 6.41143412 -3.73725286 region=Region_1
        H -4.82794335 -0.96335773 2.28083536 region=Region_2
        H 3.17564582 -3.14788009 2.28083541 region=Region_2
        O -0.05351173 3.7650357 -2.6422062 
        H 0.77320624 -3.14620655 2.2808354 region=Region_2
        H 3.18194251 6.07980023 2.28083539 region=Region_2
        C -3.0335744 0.25040703 2.28083541 region=Region_2
        O -2.42527872 4.24185206 -5.49559825 
        C 3.56568518 5.22787594 -3.92000483 region=Region_1
        H 5.0995587 6.08362316 2.2808354 region=Region_2
        N 2.25201226 2.53881516 -2.92769285 
        C 3.40658718 3.93125482 2.28083544 region=Region_2
        H 5.71740574 1.4498601 -7.39213735 
        O -1.31577018 6.19496407 -5.05007338 
        N 2.21578743 5.17879756 -4.05601678 region=Region_1
        H -2.93375754 0.50393402 -4.98499882 region=Region_1
        C -3.03183662 2.69017161 2.28083542 region=Region_2
        C 7.00334955 5.10715781 2.28083539 region=Region_2
        H 4.05741727 0.39756675 -0.33426022 
        C 5.55083414 2.69096767 2.28083542 region=Region_2
        C 1.52225307 6.33934877 -4.05667043 region=Region_1
        C -1.64278304 5.12439062 2.28083541 region=Region_2
        C 4.85844808 3.93575825 2.28083542 region=Region_2
        H 4.05845569 8.561001620000001 -3.55982715 region=Region_1
        H 1.7785291 1.40167765 0.15088723 
        C 3.71306454 2.08618264 -4.72770105 
        C 2.66551577 -2.18712014 2.28083543 region=Region_2
        H -1.73017839 -1.70353445 -5.09524448 region=Region_1
        C 0.54852524 -0.99764023 2.28083544 region=Region_2
        C 3.42377153 1.92865997 -3.29653519 
        C 1.26111373 2.69695972 2.28083547 region=Region_2
        C -3.73337292 3.92152107 2.28083539 region=Region_2
        C 4.10989008 1.17645754 -2.34007212 
        N 2.71671728 2.77145422 -5.40271415 
        H 7.54655084 6.05362341 2.28083537 region=Region_2
        C 3.54266209 1.01005662 -1.07584214 
        H 0.77956138 6.08139375 2.2808354 region=Region_2
        C -1.59565818 0.24271919 2.28083544 region=Region_2
        C 3.56016441 7.59333745 -3.66808109 region=Region_1
        H -1.60668575 5.57788792 -8.272321059999999 
        C 1.25942648 0.237582 2.28083547 region=Region_2
        H 0.09639443 4.97659197 -10.01798424 
        C -1.50597723 5.08872145 -5.61183828 
        C -1.15308018 -0.78800338 -4.93551486 region=Region_1
        H 5.6003782 1.06647724 -4.93096097 
        C 0.20717682 -0.77482153 -4.82161467 region=Region_1
        C 4.83785705 1.46487185 2.28083544 region=Region_2
        C 0.86492662 0.43492186 -4.64537967 region=Region_1
        C 5.54922582 0.23780814 2.28083543 region=Region_2
        C 3.40330012 -0.99961121 2.28083545 region=Region_2
        C -1.64799923 -2.18574989 2.28083539 region=Region_2
        H -4.80677276 1.47160808 2.28083539 region=Region_2
        C 1.58029687 3.71303607 -7.23786336 
        C 7.68882712 -0.98777765 2.28083538 region=Region_2
        H -3.5853171 6.0609999 2.28083536 region=Region_2
        N 0.21360328 1.61870871 -4.59408325 region=Region_1
        N 0.64732344 4.06317803 -6.28216298 
        C 6.98869449 2.68342941 2.2808354 region=Region_2
        C -1.13619299 1.62752302 -4.69933603 region=Region_1
        C -1.8487799 0.44659814 -4.88868716 region=Region_1
        H 0.78562478 -1.6979592 -4.84975203 region=Region_1
        C -0.47101942 4.72032637 -6.6625244 
        C 5.59824524 -2.19071609 2.28083541 region=Region_2
        C -0.68653671 5.05571954 -8.010938039999999 
        C 7.67046746 1.46303541 2.28083539 region=Region_2
        H 5.09367498 -3.15428014 2.28083542 region=Region_2
        H -1.14477821 -3.14997685 2.28083538 region=Region_2
        C -3.7151725 1.47079082 2.28083541 region=Region_2
        H 7.54065657 -3.12735577 2.28083539 region=Region_2
    End
    BondOrders
         1 68 1.0
         2 48 1.0
         3 38 1.0
         4 15 1.5
         4 46 1.5
         4 84 1.0
         5 95 1.0
         6 33 1.0
         7 101 1.0
         8 79 1.0
         9 10 1.5
         9 81 1.0
         9 100 1.5
         10 11 1.5
         10 35 1.0
         11 27 1.5
         11 60 1.0
         12 26 1.5
         12 31 1.5
         12 64 1.0
         13 38 1.5
         13 49 1.0
         13 54 1.5
         14 56 1.0
         15 31 1.0
         15 78 1.5
         16 32 1.0
         17 57 1.0
         17 65 1.5
         17 70 1.5
         18 19 1.5
         18 89 1.0
         18 111 1.5
         19 28 1.0
         19 100 1.5
         20 34 1.5
         20 59 1.5
         20 78 1.0
         21 69 1.0
         22 51 1.0
         22 58 1.0
         22 62 1.0
         22 81 1.0
         22 103 1.0
         22 104 1.0
         23 52 1.0
         23 74 1.5
         23 76 1.5
         24 112 1.0
         25 106 1.0
         26 37 1.0
         26 85 1.5
         27 73 1.5
         27 92 1.0
         29 76 1.0
         29 85 1.5
         29 98 1.5
         30 36 1.5
         30 72 1.0
         30 83 1.5
         31 69 1.5
         32 68 1.5
         32 86 1.5
         33 65 1.5
         33 105 1.5
         34 47 1.5
         34 94 1.0
         36 42 1.0
         36 58 1.5
         37 78 1.5
         37 88 1.5
         38 98 1.5
         39 69 1.5
         39 79 1.5
         39 102 1.0
         40 101 1.5
         40 110 1.5
         40 116 1.0
         41 96 1.5
         41 97 1.0
         41 110 1.5
         42 44 1.5
         42 51 1.5
         43 80 1.0
         45 96 1.0
         45 101 1.5
         45 112 1.5
         46 53 1.0
         46 59 1.5
         47 88 1.0
         47 97 1.5
         48 56 1.5
         48 86 1.5
         50 74 1.0
         54 85 1.0
         54 115 1.5
         55 90 1.5
         56 62 1.5
         58 77 1.0
         59 70 1.0
         61 90 1.5
         62 68 1.5
         63 107 1.0
         64 79 1.5
         64 115 1.5
         65 82 1.0
         66 83 1.0
         67 70 1.5
         67 94 1.5
         67 105 1.0
         71 86 1.0
         73 77 1.5
         73 81 1.0
         74 97 1.5
         75 91 1.0
         76 88 1.5
         77 80 1.5
         80 83 1.5
         87 111 1.0
         90 109 1.0
         91 93 1.5
         91 107 1.5
         93 95 1.5
         93 108 1.0
         94 96 1.5
         95 103 1.5
         98 114 1.0
         99 115 1.0
         100 104 1.0
         103 106 1.5
         104 109 1.5
         105 112 1.5
         106 107 1.5
         109 111 1.5
         110 113 1.0
    End
End

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