ATOMS
1 O      -5.802634000000       1.581607000000       1.698152000000     R=1.72
2 C      -6.407174000000       0.381886000000       1.821803000000     R=2.00
3 C      -7.782906000000       0.279940000000       1.537472000000     R=2.00
4 C      -8.387257000000      -0.969942000000       1.685897000000     R=2.00
5 C      -7.674649000000      -2.106515000000       2.099189000000     R=2.00
6 C      -6.307179000000      -1.967630000000       2.355869000000     R=2.00
7 C      -5.661015000000      -0.733860000000       2.226732000000     R=2.00
8 H      -1.700531000000      -1.072887000000       1.990422000000     R=1.30
9 H      -9.453987000000      -1.061375000000       1.465150000000     R=1.30
10 H      -5.722561000000      -2.839256000000       2.660273000000     R=1.30
11 H      -4.680475000000      -1.033113000000       0.104817000000     R=1.30
12 Ta      -4.184776000000       2.422222000000       1.031911000000     R=2.025
13 H      -1.949272000000       0.479497000000       2.798738000000     R=1.30
14 O      -2.319809000000       2.557046000000       0.558377000000     R=1.72
15 N      -3.409159000000       0.025410000000       1.382027000000     R=1.83
16 O      -4.635585000000       1.527192000000      -0.696450000000     R=1.72
17 C      -1.181389000000       1.865649000000       0.315702000000     R=2.00
18 C      -0.978104000000       0.597193000000       0.882154000000     R=2.00
19 C       0.198393000000      -0.091942000000       0.573723000000     R=2.00
20 C       1.167321000000       0.445349000000      -0.277762000000     R=2.00
21 C       0.931156000000       1.714157000000      -0.824060000000     R=2.00
22 C      -0.230098000000       2.438370000000      -0.550066000000     R=2.00
23 C      -1.979404000000      -0.018219000000       1.820678000000     R=2.00
24 H       0.348516000000      -1.086618000000       1.000995000000     R=1.30
25 H       1.670199000000       2.150737000000      -1.500835000000     R=1.30
26 C      -3.716136000000       0.951746000000      -1.521089000000     R=2.00
27 C      -3.357676000000       1.546225000000      -2.745841000000     R=2.00
28 C      -2.379048000000       0.910838000000      -3.517780000000     R=2.00
29 C      -1.756596000000      -0.281431000000      -3.122932000000     R=2.00
30 C      -2.159387000000      -0.860930000000      -1.916953000000     R=2.00
31 C      -3.126064000000      -0.254764000000      -1.113931000000     R=2.00
32 H      -2.078425000000       1.378989000000      -4.459212000000     R=1.30
33 H      -1.690469000000      -1.786558000000      -1.574473000000     R=1.30
34 C      -3.599507000000      -0.850834000000       0.175426000000     R=2.00
35 H      -3.105603000000      -1.819762000000       0.362585000000     R=1.30
36 C      -4.197690000000      -0.574144000000       2.516525000000     R=2.00
37 H      -3.766173000000      -1.558989000000       2.765367000000     R=1.30
38 H      -4.041797000000       0.090704000000       3.377535000000     R=1.30
39 H      -5.081165000000       2.722685000000      -3.305072000000     R=1.30
40 H      -3.842535000000       3.620611000000      -2.429611000000     R=1.30
41 O      -4.544575000000       4.082198000000       0.022465000000     R=1.72
42 H      -8.454261000000       2.312076000000       1.809011000000     R=1.30
43 H      -7.648420000000      -4.253713000000       2.360866000000     R=1.30
44 H       2.234038000000      -0.917217000000      -1.569623000000     R=1.30
45 H       0.339244000000       4.107259000000      -1.786658000000     R=1.30
46 H      -3.572769000000       3.174586000000      -4.138482000000     R=1.30
47 H      -0.745286000000      -0.650015000000      -5.004673000000     R=1.30
48 C      -8.539093000000       1.494160000000       1.078621000000     R=2.00
49 H      -8.126057000000       1.878253000000       0.133722000000     R=1.30
50 H      -9.600481000000       1.263282000000       0.927945000000     R=1.30
51 C      -8.370829000000      -3.432586000000       2.266878000000     R=2.00
52 H      -9.000950000000      -3.437240000000       3.169978000000     R=1.30
53 H      -9.029268000000      -3.649191000000       1.413650000000     R=1.30
54 C      -0.506796000000       3.776430000000      -1.172239000000     R=2.00
55 H      -1.403727000000       3.724236000000      -1.807111000000     R=1.30
56 H      -0.710963000000       4.540037000000      -0.407682000000     R=1.30
57 C       2.399795000000      -0.339456000000      -0.645978000000     R=2.00
58 H       3.258516000000       0.321411000000      -0.826048000000     R=1.30
59 H       2.672275000000      -1.054155000000       0.142040000000     R=1.30
60 C      -0.638125000000      -0.880023000000      -3.935927000000     R=2.00
61 H       0.334314000000      -0.477250000000      -3.608500000000     R=1.30
62 H      -0.594259000000      -1.971489000000      -3.819682000000     R=1.30
63 C      -3.993424000000       2.835350000000      -3.183700000000     R=2.00
64 C      -5.806929000000       4.401286000000      -0.563595000000     R=2.00
65 H      -5.702338000000       5.324835000000      -1.150057000000     R=1.30
66 H      -6.574837000000       4.552252000000       0.212819000000     R=1.30
67 H      -6.128370000000       3.586732000000      -1.230520000000     R=1.30
68 O      -3.323920000000       2.378783000000       3.104406000000     R=1.72
69 C      -2.077214000000       2.996393000000       3.478785000000     R=2.00
70 H      -1.999530000000       2.990541000000       4.574418000000     R=1.30
71 H      -2.022580000000       4.031667000000       3.114991000000     R=1.30
72 H      -1.236694000000       2.431591000000       3.056614000000     R=1.30
73 O      -4.427429000000       5.120719000000       2.406914000000     R=1.72
74 O      -5.068934000000       3.788490000000       2.492137000000     R=1.72
75 H      -4.209954000000       3.161798000000       3.185420000000     R=1.30
76 H      -4.381054000000       5.174980000000       1.411822000000     R=1.30
END


TSRC
    DIST 74 12 -1.0
    DIST 75 68 -1.0
END

SOLVATION
    Surf Esurf
    Solvent name=Chloroform cav0=0.0 cav1=0.0067639
    Charged method=CONJ
    C-Mat POT
    SCF VAR ALL 
    CSMRSP
END

BASIS
type TZ2P
core Small
createoutput None
END

XC
GGA PBE
DISPERSION Grimme3
END

RELATIVISTIC Scalar ZORA

AnalyticalFreq
END

ScanFreq -1000 0 

GEOMETRY
    transitionstate mode=1
    optim Delocalized
    iterations 500
    step  rad=0.01
    converge  e=0.0001
END

SCF
converge 1e-8
END


NumericalQuality Good

NOPRINT LOGFILE

