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file orca_tools/Tool-Scanner/qcscan1.cpp, line 88

By Mirakbarov Mirumid @Mirumid
    2020-12-10 06:29:31.993Z2020-12-15 14:21:22.506Z

    друзья, смотрите, что не так в моем инпуте?

    ! def2-SVP
    ! CPCM(water)
    ! OptTS TightOpt
    % geom
    * xyz 0 1
    8 -3.923200000 -6.471100000 -1.521500000
    6 -2.347100000 -4.753400000 -2.269800000
    6 -2.906400000 -3.374000000 -2.678300000
    1 -2.162500000 -2.875500000 -3.339300000
    1 -3.877100000 -3.555700000 -3.191600000
    7 -3.182500000 -2.486200000 -1.538600000
    6 -4.013000000 -3.159100000 -0.528200000
    1 -4.071800000 -2.504700000 0.370100000
    1 -5.009400000 -3.335900000 -0.991600000
    6 -3.467500000 -4.535700000 -0.092700000
    6 -2.089600000 -4.446100000 0.597400000
    1 -2.176900000 -3.757100000 1.467000000
    1 -1.809700000 -5.480000000 0.899900000
    7 -1.020400000 -3.951600000 -0.279400000
    6 -0.977400000 -4.662100000 -1.563800000
    1 -0.270700000 -4.127300000 -2.237100000
    1 -0.653000000 -5.704700000 -1.347800000
    6 -3.343700000 -5.429100000 -1.327400000
    6 -2.147000000 -5.559500000 -3.546400000
    1 -2.453400000 -4.947500000 -4.424100000
    1 -1.073700000 -5.837100000 -3.644800000
    1 -2.767400000 -6.482500000 -3.503200000
    6 -4.446200000 -5.112800000 0.921500000
    1 -5.284600000 -4.397500000 1.077400000
    1 -4.848700000 -6.077900000 0.540200000
    1 -3.920900000 -5.284700000 1.887600000
    6 -3.962400000 -1.380200000 -2.024800000
    1 -4.200000000 -0.695000000 -1.180500000
    1 -4.907700000 -1.761300000 -2.471900000
    6 -3.169000000 -0.624900000 -3.082800000
    7 -3.016100000 0.794800000 -2.718700000
    7 -3.269700000 1.546500000 -3.695500000
    7 -3.619900000 0.791500000 -4.775500000
    6 -3.924800000 -0.554100000 -4.376700000
    1 -3.548500000 -1.297500000 -5.114600000
    6 -3.676300000 1.276000000 -6.128200000
    1 -2.969400000 0.693200000 -6.760200000
    1 -4.710800000 1.158200000 -6.521500000
    6 -3.293500000 2.723000000 -6.157100000
    6 -3.924300000 3.593600000 -7.045700000
    1 -4.703000000 3.217100000 -7.725200000
    6 -3.567500000 4.941800000 -7.072600000
    6 -2.580100000 5.419300000 -6.210900000
    1 -4.064900000 5.628500000 -7.773400000
    1 -2.298800000 6.482500000 -6.232100000
    6 -1.949400000 4.548700000 -5.322200000
    6 -2.306100000 3.200500000 -5.295300000
    1 -1.170700000 4.925300000 -4.642600000
    1 -1.808700000 2.513800000 -4.594600000
    6 0.235800000 -4.233700000 0.361100000
    1 1.068700000 -3.864700000 -0.278300000
    1 0.338500000 -5.332100000 0.508500000
    6 0.285800000 -3.533500000 1.712700000
    7 1.453700000 -2.639700000 1.804500000
    7 2.060100000 -2.791600000 2.896700000
    7 1.437800000 -3.753500000 3.636000000
    6 0.533000000 -4.514400000 2.820500000
    1 -0.404100000 -4.763100000 3.367100000
    6 1.657300000 -3.975700000 5.039600000
    1 0.699100000 -3.842600000 5.590100000
    1 2.035700000 -5.010600000 5.196600000
    6 2.665400000 -2.993400000 5.549400000
    6 3.582300000 -3.379100000 6.527200000
    1 3.564700000 -4.405000000 6.923700000
    6 4.521500000 -2.463700000 7.002200000
    6 4.543900000 -1.162900000 6.499400000
    1 5.244600000 -2.767800000 7.773400000
    1 5.284600000 -0.441100000 6.874000000
    6 3.627000000 -0.777300000 5.521600000
    6 2.687700000 -1.692600000 5.046600000
    1 3.644700000 0.248600000 5.125000000
    1 1.964600000 -1.388500000 4.275400000
    *
    

    Орка такую ошибку выдает
    ... Unrecognized symbol in GEOM block line 6:

    Solved in post #2, click to view
    • 2 replies
    1. K
      Fedor Kliuev @KliuevFS
        2020-12-10 06:32:46.698Z2020-12-10 06:45:43.573Z

        Во-первых, убери %geom, он тут лишний.

        ReplySolution
        1. MMirakbarov Mirumid @Mirumid
            2020-12-10 06:36:49.214Z

            спасибо, теперь работает!