ATOMS
1 O      -6.185733432720       1.274254338168       1.410772072151     R=1.72
2 C      -6.737195432720       0.132470338168       1.821496072151     R=2.00
3 C      -8.136148432720      -0.048937661832       1.700963072151     R=2.00
4 C      -8.687556432720      -1.257531661832       2.125694072151     R=2.00
5 C      -7.907744432720      -2.297375661832       2.659399072151     R=2.00
6 C      -6.529686432720      -2.090760661832       2.764958072151     R=2.00
7 C      -5.935637432720      -0.889724661832       2.361507072151     R=2.00
8 H      -1.699592000000      -1.015419000000       1.638587000000     R=1.30
9 H      -9.768012432720      -1.398372661832       2.030827072151     R=1.30
10 H      -5.894741432720      -2.882670661832       3.171396072151     R=1.30
11 H      -4.875937000000      -0.691989000000      -0.026442000000     R=1.30
12 Hf      -4.269077000000       2.312128000000       0.939448000000     R=2.108
13 H      -1.945925000000       0.401867000000       2.685269000000     R=1.30
14 O      -2.448253000000       2.753299000000       1.316576000000     R=1.72
15 N      -3.476889000000       0.107860000000       1.302906000000     R=1.83
16 O      -4.036496000000       1.958536000000      -0.910934000000     R=1.72
17 C      -1.357783000000       2.244260000000       0.705151000000     R=2.00
18 C      -1.101207000000       0.866598000000       0.790044000000     R=2.00
19 C      -0.001042000000       0.328028000000       0.123570000000     R=2.00
20 C       0.852257000000       1.135533000000      -0.635491000000     R=2.00
21 C       0.590218000000       2.512093000000      -0.679949000000     R=2.00
22 C      -0.498413000000       3.091548000000      -0.021536000000     R=2.00
23 C      -2.015063000000       0.042177000000       1.646527000000     R=2.00
24 H       0.172571000000      -0.749931000000       0.170521000000     R=1.30
25 H       1.247722000000       3.158498000000      -1.268137000000     R=1.30
26 C      -3.289322000000       1.080345000000      -1.605619000000     R=2.00
27 C      -2.655163000000       1.518558000000      -2.790968000000     R=2.00
28 C      -1.886793000000       0.606537000000      -3.516649000000     R=2.00
29 C      -1.717432000000      -0.724901000000      -3.113225000000     R=2.00
30 C      -2.345523000000      -1.130148000000      -1.932524000000     R=2.00
31 C      -3.120455000000      -0.250258000000      -1.173126000000     R=2.00
32 H      -1.385349000000       0.955777000000      -4.423717000000     R=1.30
33 H      -2.209045000000      -2.153514000000      -1.572751000000     R=1.30
34 C      -3.782687000000      -0.714727000000       0.088908000000     R=2.00
35 H      -3.496995000000      -1.761671000000       0.293790000000     R=1.30
36 C      -4.465430432720      -0.654244661832       2.544729072151     R=2.00
37 H      -3.975396432720      -1.612742661832       2.790329072151     R=1.30
38 H      -4.288911432720       0.024917338168       3.394346072151     R=1.30
39 H      -3.839464000000       3.268788000000      -3.233264000000     R=1.30
40 H      -2.286747000000       3.612175000000      -2.479699000000     R=1.30
41 H      -6.241183919837       3.936417437176       0.227611023037     R=1.30
42 H      -8.841531432720       1.989378338168       1.692383072151     R=1.30
43 H      -7.798132432720      -4.286836661832       3.501704072151     R=1.30
44 H       1.585995000000       0.140812000000      -2.400904000000     R=1.30
45 H      -0.105762000000       5.073590000000      -0.775957000000     R=1.30
46 H      -2.335966000000       3.123419000000      -4.193801000000     R=1.30
47 H      -0.424208000000      -2.451108000000      -3.286374000000     R=1.30
48 C      -8.970138432720       1.057712338168       1.120675072151     R=2.00
49 H      -8.662174432720       1.284560338168       0.088593072151     R=1.30
50 H     -10.034364432720       0.791304338168       1.117278072151     R=1.30
51 C      -8.544654432720      -3.593663661832       3.092413072151     R=2.00
52 H      -9.310094432720      -3.426007661832       3.865219072151     R=1.30
53 H      -9.044665432720      -4.095404661832       2.249874072151     R=1.30
54 C      -0.787633000000       4.565012000000      -0.082832000000     R=2.00
55 H      -1.823877000000       4.749719000000      -0.401970000000     R=1.30
56 H      -0.685865000000       5.032417000000       0.909038000000     R=1.30
57 C       1.970275000000       0.529245000000      -1.443507000000     R=2.00
58 H       2.748999000000       1.268206000000      -1.675457000000     R=1.30
59 H       2.440106000000      -0.313665000000      -0.917532000000     R=1.30
60 C      -0.885783000000      -1.685057000000      -3.924652000000     R=2.00
61 H      -1.495542000000      -2.210455000000      -4.677317000000     R=1.30
62 H      -0.084472000000      -1.161093000000      -4.463905000000     R=1.30
63 C      -2.786277000000       2.954828000000      -3.207458000000     R=2.00
64 H      -3.684284918484       5.230524812441       3.452460561950     R=1.30
65 O      -4.979587488474       4.147527640796       1.987962665770     R=1.72
66 O      -5.284961919837       4.134870437176       0.153008023037     R=1.72
67 S      -4.202538918484       2.883846812441       3.485191561950     R=2.16
68 C      -5.772560918484       3.363484812441       4.239949561950     R=2.00
69 C      -3.153342918484       4.326378812441       3.768937561950     R=2.00
70 H      -5.664840918484       3.417401812441       5.329604561950     R=1.30
71 H      -6.488930918484       2.577777812441       3.972829561950     R=1.30
72 H      -6.101492918484       4.321776812441       3.823842561950     R=1.30
73 H      -2.274177918484       4.171415812441       3.132970561950     R=1.30
74 H      -2.864406918484       4.379531812441       4.824838561950     R=1.30
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        mode 1
END

SCANFREQ -1000 0

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

