ATOMS
1 O      -1.576474000000       1.691809000000       1.794008000000     R=1.72
2 C      -1.405728000000       0.697214000000       2.669967000000     R=2.00
3 C      -1.740162000000       0.875525000000       4.033372000000     R=2.00
4 C      -1.518223000000      -0.184483000000       4.918164000000     R=2.00
5 C      -0.988423000000      -1.416519000000       4.509244000000     R=2.00
6 C      -0.713066000000      -1.583433000000       3.147458000000     R=2.00
7 C      -0.919912000000      -0.550264000000       2.229766000000     R=2.00
8 H      -1.053150000000      -1.905184000000      -1.452843000000     R=1.30
9 H      -1.786276000000      -0.047684000000       5.970087000000     R=1.30
10 H      -0.343579000000      -2.546423000000       2.783963000000     R=1.30
11 H      -3.008042000000      -1.257208000000       1.450406000000     R=1.30
12 Hf      -2.505921000000       1.963301000000      -0.016746000000     R=2.108
13 H      -0.564399000000      -0.224297000000      -1.717301000000     R=1.30
14 O      -2.985278000000       1.485170000000      -1.943865000000     R=1.72
15 N      -1.868651000000      -0.478244000000      -0.110008000000     R=1.83
16 O      -4.198871000000       1.162089000000       0.730286000000     R=1.72
17 C      -3.198185000000       0.423440000000      -2.740511000000     R=2.00
18 C      -2.468342000000      -0.768544000000      -2.562143000000     R=2.00
19 C      -2.722924000000      -1.870762000000      -3.382965000000     R=2.00
20 C      -3.692665000000      -1.833975000000      -4.387548000000     R=2.00
21 C      -4.409509000000      -0.641668000000      -4.547160000000     R=2.00
22 C      -4.188084000000       0.482451000000      -3.748331000000     R=2.00
23 C      -1.426833000000      -0.865912000000      -1.487764000000     R=2.00
24 H      -2.157446000000      -2.791242000000      -3.212919000000     R=1.30
25 H      -5.186444000000      -0.586800000000      -5.315226000000     R=1.30
26 C      -4.932472000000       0.218740000000       0.096820000000     R=2.00
27 C      -6.253795000000       0.502635000000      -0.307067000000     R=2.00
28 C      -6.960854000000      -0.476842000000      -1.010421000000     R=2.00
29 C      -6.409340000000      -1.728766000000      -1.314872000000     R=2.00
30 C      -5.113085000000      -1.996738000000      -0.866947000000     R=2.00
31 C      -4.364707000000      -1.043930000000      -0.172080000000     R=2.00
32 H      -7.974626000000      -0.244898000000      -1.349965000000     R=1.30
33 H      -4.653392000000      -2.961630000000      -1.094834000000     R=1.30
34 C      -2.992233000000      -1.361495000000       0.356317000000     R=2.00
35 H      -2.735289000000      -2.410900000000       0.126578000000     R=1.30
36 C      -0.666575000000      -0.735687000000       0.765437000000     R=2.00
37 H      -0.312157000000      -1.765845000000       0.583782000000     R=1.30
38 H       0.112712000000      -0.044549000000       0.411205000000     R=1.30
39 H      -7.105912000000       1.919118000000       1.084415000000     R=1.30
40 H      -6.135676000000       2.649656000000      -0.188356000000     R=1.30
41 O      -0.383211000000       2.096605000000      -0.922220000000     R=1.72
42 H      -1.586611000000       2.885955000000       4.832429000000     R=1.30
43 H      -0.792773000000      -3.510011000000       5.027128000000     R=1.30
44 H      -4.807288000000      -3.649420000000      -4.763387000000     R=1.30
45 H      -5.674664000000       1.651364000000      -4.781410000000     R=1.30
46 H      -7.767843000000       2.017898000000      -0.565362000000     R=1.30
47 H      -8.243986000000      -2.599985000000      -2.074372000000     R=1.30
48 C      -2.352735000000       2.169183000000       4.498158000000     R=2.00
49 H      -2.908268000000       2.648969000000       3.681971000000     R=1.30
50 H      -3.029382000000       1.999046000000       5.346091000000     R=1.30
51 C      -0.727645000000      -2.521369000000       5.501916000000     R=2.00
52 H       0.279650000000      -2.435798000000       5.940685000000     R=1.30
53 H      -1.446398000000      -2.491810000000       6.332628000000     R=1.30
54 C      -5.022448000000       1.719624000000      -3.901602000000     R=2.00
55 H      -5.655391000000       1.858841000000      -3.011426000000     R=1.30
56 H      -4.399450000000       2.619864000000      -3.994365000000     R=1.30
57 C      -4.003634000000      -3.050271000000      -5.222055000000     R=2.00
58 H      -4.341919000000      -2.772072000000      -6.229820000000     R=1.30
59 H      -3.126949000000      -3.704727000000      -5.322780000000     R=1.30
60 C      -7.156158000000      -2.725728000000      -2.163235000000     R=2.00
61 H      -6.894716000000      -2.600927000000      -3.226959000000     R=1.30
62 H      -6.905417000000      -3.759506000000      -1.887222000000     R=1.30
63 C      -6.852384000000       1.843519000000       0.014844000000     R=2.00
64 O      -2.168772000000       3.988086000000       0.488411000000     R=1.72
65 H      -1.704674000000       4.947775000000      -1.891465000000     R=1.30
66 O      -3.682237000000       3.859237000000      -0.321222000000     R=1.72
67 C      -0.002315000000       2.299995000000      -2.301042000000     R=2.00
68 H       0.135434000000       3.370445000000      -2.504284000000     R=1.30
69 H      -0.808238000000       1.913605000000      -2.930802000000     R=1.30
70 H       0.932066000000       1.761784000000      -2.509970000000     R=1.30
71 H       0.226295000000       2.670348000000      -0.349759000000     R=1.30
72 S      -0.207623000000       4.357257000000       1.344156000000     R=2.16
73 C       0.294254000000       4.318487000000       3.081192000000     R=2.00
74 C      -0.214083000000       6.133978000000       1.067372000000     R=2.00
75 H      -0.441665000000       6.279348000000       0.006308000000     R=1.30
76 H       0.762287000000       6.553955000000       1.334756000000     R=1.30
77 H      -1.025167000000       6.561718000000       1.669705000000     R=1.30
78 H       1.253370000000       4.839882000000       3.187390000000     R=1.30
79 H       0.378124000000       3.260284000000       3.349010000000     R=1.30
80 H      -0.493498000000       4.801025000000       3.671678000000     R=1.30
81 O       0.969347000000       3.781111000000       0.555136000000     R=1.72
82 C      -3.766748000000       4.972093000000      -1.224113000000     R=2.00
83 C      -5.185809000000       4.878080000000      -1.814011000000     R=2.00
84 H      -5.324084000000       5.672605000000      -2.559134000000     R=1.30
85 H      -5.329087000000       3.905927000000      -2.297107000000     R=1.30
86 H      -5.935953000000       5.003239000000      -1.023648000000     R=1.30
87 H      -3.038476000000       7.503606000000      -2.097367000000     R=1.30
88 C      -2.707977000000       4.852051000000      -2.322984000000     R=2.00
89 H      -2.836455000000       5.620894000000      -3.093831000000     R=1.30
90 H      -2.797430000000       3.866797000000      -2.795909000000     R=1.30
91 C      -3.653356000000       6.274617000000      -0.423228000000     R=2.00
92 C      -3.967644000000       6.289324000000       0.942686000000     R=2.00
93 C      -3.898511000000       7.471640000000       1.679276000000     R=2.00
94 C      -3.515276000000       8.666678000000       1.062990000000     R=2.00
95 C      -3.210691000000       8.664779000000      -0.298856000000     R=2.00
96 C      -3.282548000000       7.478327000000      -1.035079000000     R=2.00
97 H      -4.240486000000       5.352967000000       1.426924000000     R=1.30
98 H      -4.139549000000       7.459320000000       2.743815000000     R=1.30
99 H      -3.455514000000       9.590784000000       1.639790000000     R=1.30
100 H      -2.913249000000       9.589886000000      -0.795306000000     R=1.30
END


TSRC
    DIST 72 64 -1.0
    DIST 64 66 1.0
END

SOLVATION
    Surf Esurf
    Solv 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

GEOMETRY
    transitionstate
    step trustradius=0.05
END

AnalyticalFreq
End

SCANFREQ -1000 0

NumericalQuality Good

NOPRINT LOGFILE

