ATOMS
1 Mo      -2.104055030000       3.676251440000      -4.819467990000  f=Region_1 b=Region_1 
2 O      -1.078113350000       3.995280280000      -3.491976440000  f=Region_1 b=Region_1 
3 O      -1.537582450000       4.954811180000      -6.171933040000  f=Region_1 b=Region_1 
4 O       0.244488640000       4.613424500000      -8.488133530000  f=Region_1 b=Region_1 
5 Mo       1.580826960000       5.157614750000      -9.522476380000  f=Region_1 b=Region_1 
6 O       2.655167700000       5.946748950000      -8.479955900000  f=Region_1 b=Region_1 
7 O      -3.362619820000       2.393241050000      -3.673826460000  f=Region_1 b=Region_1 
8 Mo      -4.006152110000       1.961418850000      -2.077168800000  f=Region_1 b=Region_1 
9 O      -4.530163690000       3.923851730000      -1.706421940000  f=Region_1 b=Region_1 
10 Mo      -4.369670600000       5.742602210000      -2.659888440000  f=Region_1 b=Region_1 
11 O      -3.112015120000       6.591127460000      -1.907460790000  f=Region_1 b=Region_1 
12 O      -3.619384890000       4.991551500000      -4.081243120000  f=Region_1 b=Region_1 
13 Mo      -0.368046680000       3.511625690000      -6.779761840000  f=Region_1 b=Region_1 
14 O      -2.641879790000       1.645404000000      -1.125210440000  f=Region_1 b=Region_1 
15 O      -5.422095990000       2.124838180000      -0.442847410000  f=Region_1 b=Region_1 
16 Mo      -6.614626290000       0.923091020000       0.739023520000  f=Region_1 b=Region_1 
17 O      -6.126789980000       0.629219760000       2.328550190000  f=Region_1 b=Region_1 
18 O      -4.800983160000       0.243919810000      -2.416468080000  f=Region_1 b=Region_1 
19 Mo      -5.667396750000       4.066753240000       0.011213910000  f=Region_1 b=Region_1 
20 O      -7.109843430000       5.247570710000       0.828314390000  f=Region_1 b=Region_1 
21 Mo      -7.053060610000       7.110963000000      -0.072299400000  f=Region_1 b=Region_1 
22 O      -6.727230870000       8.194048540000      -1.510916180000  f=Region_1 b=Region_1 
23 O      -4.455653900000       4.295845660000       1.157629570000  f=Region_1 b=Region_1 
24 O       0.488252940000       2.016276330000      -8.025673420000  f=Region_1 b=Region_1 
25 O      -7.034557930000       2.949889690000       1.022193240000  f=Region_1 b=Region_1 
26 Mo      -8.187599470000       4.153258520000       2.225278450000  f=Region_1 b=Region_1 
27 O      -7.320129160000       4.140379630000       3.672566690000  f=Region_1 b=Region_1 
28 O      -5.722458290000       5.827343910000      -0.956177300000  f=Region_1 b=Region_1 
29 O      -8.432557610000       0.501037870000       0.730108090000  f=Region_1 b=Region_1 
30 O      -5.844703210000      -0.467289000000      -0.188795500000  f=Region_1 b=Region_1 
31 O      -9.402399610000       2.761914520000       2.468240870000  f=Region_1 b=Region_1 
32 O      -9.234803380000       5.677458060000       2.339479130000  f=Region_1 b=Region_1 
33 O      -5.521189690000       7.069799620000      -3.446504470000  f=Region_1 b=Region_1 
34 O      -8.933265070000       7.235614800000       0.182286750000  f=Region_1 b=Region_1 
35 Mo       1.995402390000       1.408704710000      -8.749234860000  f=Region_1 b=Region_1 
36 O      -6.406649140000       7.960428190000       1.234600950000  f=Region_1 b=Region_1 
37 O       2.900799020000       4.936919200000     -11.225481830000  f=Region_1 b=Region_1 
38 Mo       3.709920840000       3.083430150000     -11.173032750000  f=Region_1 b=Region_1 
39 O       3.967039150000       3.867886870000     -13.027235030000  f=Region_1 b=Region_1 
40 Mo       4.669656870000       2.422875100000     -14.352639280000  f=Region_1 b=Region_1 
41 O       6.332732060000       2.142514150000     -14.362358300000  f=Region_1 b=Region_1 
42 O       2.321214990000       3.241866700000      -9.672710300000  f=Region_1 b=Region_1 
43 O       0.712830860000       6.549115540000     -10.553792870000  f=Region_1 b=Region_1 
44 Mo       3.348574550000       5.867819320000     -12.983379420000  f=Region_1 b=Region_1 
45 O       2.836811940000       5.674081880000     -14.808476640000  f=Region_1 b=Region_1 
46 O       3.384498680000       1.264196150000     -10.378147110000  f=Region_1 b=Region_1 
47 O       2.289352330000       7.227711380000     -12.385502270000  f=Region_1 b=Region_1 
48 O       4.891736200000       6.546955660000     -13.057590910000  f=Region_1 b=Region_1 
49 O       1.566868170000      -0.422567870000      -9.135205990000  f=Region_1 b=Region_1 
50 O       3.105383750000       1.350062900000      -7.473270510000  f=Region_1 b=Region_1 
51 O       5.176465130000       3.447024080000     -10.431020590000  f=Region_1 b=Region_1 
52 O       4.256682490000       1.632986700000     -12.495873730000  f=Region_1 b=Region_1 
53 O       4.596268150000      -1.054699150000     -13.055139920000  f=Region_1 b=Region_1 
54 O       3.682871610000      -1.364457860000     -10.293147410000  f=Region_1 b=Region_1 
55 O       3.964273440000       0.936111570000     -15.228684420000  f=Region_1 b=Region_1 
56 O       4.477249300000       3.772790180000     -15.602789980000  f=Region_1 b=Region_1 
57 Mo       4.457632620000      -0.140374940000     -11.432961200000  f=Region_1 b=Region_1 
58 O      -1.268049770000       2.156962560000      -5.700586960000  f=Region_1 b=Region_1 
59 O       6.066518890000      -0.046955830000     -10.926599120000  f=Region_1 b=Region_1 
60 S      -3.614118190000       3.165770600000      -7.838569760000  f=Region_2 b=Region_2 
61 O      -4.387301600000       4.135343580000      -8.597075360000  f=Region_2 b=Region_2 
62 O      -4.252785830000       1.739750410000      -8.267386490000  f=Region_2 b=Region_2 
63 O      -3.798179570000       3.258342070000      -6.344143920000  f=Region_2 b=Region_2 
64 O      -2.158064740000       3.090763450000      -8.218355260000  f=Region_2 b=Region_2 
65 H      -3.754333910000       1.023594610000      -7.811381960000  f=Region_2 b=Region_2 
66 O       1.094069410000       3.794657610000      -5.947799520000  f=Region_1 b=Region_1 
END

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