ATOMS
1 Mo      -2.176540000000       3.701494000000      -4.886681000000  f=Region_1 b=Region_1 
2 O      -1.258513000000       4.059395000000      -3.474935000000  f=Region_1 b=Region_1 
3 O      -1.556017000000       5.007864000000      -6.177795000000  f=Region_1 b=Region_1 
4 O       0.192822000000       4.618280000000      -8.566945000000  f=Region_1 b=Region_1 
5 Mo       1.562525000000       5.162412000000      -9.553337000000  f=Region_1 b=Region_1 
6 O       2.608251000000       5.942447000000      -8.474290000000  f=Region_1 b=Region_1 
7 O      -3.462166000000       2.389903000000      -3.743825000000  f=Region_1 b=Region_1 
8 Mo      -4.041340000000       1.955404000000      -2.129891000000  f=Region_1 b=Region_1 
9 O      -4.573670000000       3.913520000000      -1.747011000000  f=Region_1 b=Region_1 
10 Mo      -4.432274000000       5.734399000000      -2.705378000000  f=Region_1 b=Region_1 
11 O      -3.125345000000       6.556200000000      -2.008501000000  f=Region_1 b=Region_1 
12 O      -3.774617000000       4.979224000000      -4.163680000000  f=Region_1 b=Region_1 
13 Mo      -0.415890000000       3.548446000000      -6.819096000000  f=Region_1 b=Region_1 
14 O      -2.643214000000       1.665666000000      -1.217310000000  f=Region_1 b=Region_1 
15 O      -5.430343000000       2.108565000000      -0.465079000000  f=Region_1 b=Region_1 
16 Mo      -6.624507000000       0.905684000000       0.711965000000  f=Region_1 b=Region_1 
17 O      -6.138639000000       0.579961000000       2.297311000000  f=Region_1 b=Region_1 
18 O      -4.823467000000       0.223163000000      -2.447566000000  f=Region_1 b=Region_1 
19 Mo      -5.667554000000       4.051019000000      -0.004161000000  f=Region_1 b=Region_1 
20 O      -7.094201000000       5.228405000000       0.843184000000  f=Region_1 b=Region_1 
21 Mo      -7.052197000000       7.096218000000      -0.050133000000  f=Region_1 b=Region_1 
22 O      -6.763672000000       8.185385000000      -1.490278000000  f=Region_1 b=Region_1 
23 O      -4.432280000000       4.273498000000       1.118721000000  f=Region_1 b=Region_1 
24 O       0.472890000000       2.032652000000      -8.045183000000  f=Region_1 b=Region_1 
25 O      -7.013106000000       2.932986000000       1.034097000000  f=Region_1 b=Region_1 
26 Mo      -8.144600000000       4.133345000000       2.257927000000  f=Region_1 b=Region_1 
27 O      -7.249693000000       4.119506000000       3.688742000000  f=Region_1 b=Region_1 
28 O      -5.731114000000       5.822118000000      -0.957117000000  f=Region_1 b=Region_1 
29 O      -8.450381000000       0.514216000000       0.706278000000  f=Region_1 b=Region_1 
30 O      -5.884880000000      -0.481493000000      -0.240314000000  f=Region_1 b=Region_1 
31 O      -9.352850000000       2.739452000000       2.523160000000  f=Region_1 b=Region_1 
32 O      -9.189219000000       5.657068000000       2.393468000000  f=Region_1 b=Region_1 
33 O      -5.591218000000       7.090220000000      -3.446147000000  f=Region_1 b=Region_1 
34 O      -8.928765000000       7.221910000000       0.245410000000  f=Region_1 b=Region_1 
35 Mo       2.002782000000       1.434700000000      -8.719780000000  f=Region_1 b=Region_1 
36 O      -6.381090000000       7.942475000000       1.246980000000  f=Region_1 b=Region_1 
37 O       2.899365000000       4.933008000000     -11.244319000000  f=Region_1 b=Region_1 
38 Mo       3.701325000000       3.075374000000     -11.178828000000  f=Region_1 b=Region_1 
39 O       3.967641000000       3.847813000000     -13.036326000000  f=Region_1 b=Region_1 
40 Mo       4.672772000000       2.393046000000     -14.348095000000  f=Region_1 b=Region_1 
41 O       6.336877000000       2.114992000000     -14.334454000000  f=Region_1 b=Region_1 
42 O       2.302858000000       3.245682000000      -9.693855000000  f=Region_1 b=Region_1 
43 O       0.717356000000       6.558297000000     -10.605286000000  f=Region_1 b=Region_1 
44 Mo       3.359757000000       5.852994000000     -13.004476000000  f=Region_1 b=Region_1 
45 O       2.867367000000       5.653952000000     -14.835786000000  f=Region_1 b=Region_1 
46 O       3.385719000000       1.264115000000     -10.355248000000  f=Region_1 b=Region_1 
47 O       2.291534000000       7.214263000000     -12.430531000000  f=Region_1 b=Region_1 
48 O       4.905072000000       6.528845000000     -13.068472000000  f=Region_1 b=Region_1 
49 O       1.604058000000      -0.419812000000      -9.046081000000  f=Region_1 b=Region_1 
50 O       3.099106000000       1.444831000000      -7.429569000000  f=Region_1 b=Region_1 
51 O       5.169381000000       3.443202000000     -10.439513000000  f=Region_1 b=Region_1 
52 O       4.231116000000       1.612574000000     -12.492133000000  f=Region_1 b=Region_1 
53 O       4.508147000000      -1.095291000000     -13.028599000000  f=Region_1 b=Region_1 
54 O       3.685849000000      -1.361739000000     -10.238034000000  f=Region_1 b=Region_1 
55 O       3.973907000000       0.902023000000     -15.220857000000  f=Region_1 b=Region_1 
56 O       4.492896000000       3.735479000000     -15.608268000000  f=Region_1 b=Region_1 
57 Mo       4.432682000000      -0.156606000000     -11.414662000000  f=Region_1 b=Region_1 
58 H      -3.716924000000       1.280639000000      -9.801012000000  f=Region_2 b=Region_2 
59 O       1.078675000000       3.868754000000      -6.034229000000  f=Region_1 b=Region_1 
60 O      -1.242609000000       2.196368000000      -5.673579000000  f=Region_1 b=Region_1 
61 O      -3.702240000000       3.290349000000      -6.427895000000  f=Region_2 b=Region_2 
62 C      -3.387932000000       3.128627000000      -7.666038000000  f=Region_2 b=Region_2 
63 O      -2.184960000000       3.143698000000      -8.112755000000  f=Region_2 b=Region_2 
64 H      -5.475674000000       1.199185000000      -7.778779000000  f=Region_2 b=Region_2 
65 C      -4.527710000000       2.956090000000      -8.663508000000  f=Region_2 b=Region_2 
66 H      -4.832435000000       3.997365000000      -8.881782000000  f=Region_2 b=Region_2 
67 H      -4.903588000000       2.272014000000     -10.683297000000  f=Region_2 b=Region_2 
68 O       6.059045000000      -0.070992000000     -10.964883000000  f=Region_1 b=Region_1 
69 C      -5.733427000000       2.236783000000      -8.039655000000  f=Region_2 b=Region_2 
70 H      -6.075155000000       2.743546000000      -7.130123000000  f=Region_2 b=Region_2 
71 H      -6.561791000000       2.212134000000      -8.760742000000  f=Region_2 b=Region_2 
72 C      -4.064882000000       2.309795000000      -9.974694000000  f=Region_2 b=Region_2 
73 H      -3.244623000000       2.873278000000     -10.434198000000  f=Region_2 b=Region_2 
END

GUIBONDS
1 1 2 2.0
2 1 60 1.0
3 1 3 1.0
4 1 7 1.0
5 1 12 1.0
6 1 61 1.0
7 1 13 3.0
8 3 13 1.0
9 4 5 1.0
10 4 13 1.0
11 5 6 2.0
12 5 43 2.0
13 5 42 1.0
14 5 37 1.0
15 7 8 1.0
16 8 14 2.0
17 8 18 2.0
18 8 9 1.0
19 8 15 1.0
20 9 19 1.0
21 9 10 1.0
22 10 11 2.0
23 10 12 1.0
24 10 33 2.0
25 10 28 1.0
26 13 59 2.0
27 13 60 1.0
28 13 24 1.0
29 13 63 1.0
30 15 19 1.0
31 15 16 1.0
32 16 17 2.0
33 16 30 2.0
34 16 29 2.0
35 16 25 1.0
36 19 23 3
37 19 28 1.0
38 19 25 1.0
39 19 20 1.0
40 20 21 1.0
41 20 26 1.0
42 21 36 2.0
43 21 22 2.0
44 21 34 2.0
45 21 28 1.0
46 24 35 1.0
47 25 26 1.0
48 26 27 2.0
49 26 32 2.0
50 26 31 2.0
51 35 50 2.0
52 35 49 2.0
53 35 42 1.0
54 35 46 1.0
55 37 38 1.0
56 37 44 1.0
57 38 51 3
58 38 46 1.0
59 38 39 1.0
60 38 52 1.0
61 38 42 1.0
62 39 40 1.0
63 39 44 1.0
64 40 41 2.0
65 40 56 2.0
66 40 55 2.0
67 40 52 1.0
68 44 48 2.0
69 44 47 2.0
70 44 45 2.0
71 46 57 1.0
72 52 57 1.0
73 53 57 2.0
74 54 57 2.0
75 57 68 3
76 58 72 1.0
77 61 62 1.0
78 62 63 1.0
79 62 65 1.0
80 64 69 1.0
81 65 66 1.0
82 65 72 1.0
83 65 69 1.0
84 67 72 1.0
85 69 70 1.0
86 69 71 1.0
87 72 73 1.0
END

CHARGE -11

Fragments
    Region_1 linker.t21 
    Region_2 ligando.t21 
end

BASIS
type TZP
core Small
createoutput None
END

RELATIVISTIC ZORA

SYMMETRY NOSYM

GEOMETRY SP
   Branch old
END

SOLVATION
  SOLV name=water
END

XC
 GGA BP86
END

INTEGRATION 5

SCF
  iterations 150
END

endinput
