ATOMS
1 O      -2.025198000000       0.223066000000       2.719106000000     R=1.72
2 C      -2.593716000000      -0.895487000000       3.192259000000     R=2.00
3 C      -3.062362000000      -0.920183000000       4.526729000000     R=2.00
4 C      -3.662671000000      -2.085038000000       5.005187000000     R=2.00
5 C      -3.820291000000      -3.231668000000       4.210335000000     R=2.00
6 C      -3.348303000000      -3.180073000000       2.896972000000     R=2.00
7 C      -2.730429000000      -2.035656000000       2.374809000000     R=2.00
8 H      -2.111591000000      -2.246799000000      -1.553036000000     R=1.30
9 H      -4.026743000000      -2.097783000000       6.036558000000     R=1.30
10 H      -3.458233000000      -4.056192000000       2.252012000000     R=1.30
11 H      -4.492564000000      -1.230999000000       0.941189000000     R=1.30
12 Hf      -1.943016000000       1.272371000000       0.967781000000     R=2.108
13 H      -0.846155000000      -1.116088000000      -1.013419000000     R=1.30
14 O      -1.793986000000       1.616848000000      -1.016626000000     R=1.72
15 N      -2.626237000000      -0.961951000000       0.063032000000     R=1.83
16 O      -3.984892000000       1.510910000000       0.952789000000     R=1.72
17 C      -2.186966000000       1.110555000000      -2.199505000000     R=2.00
18 C      -2.286102000000      -0.283395000000      -2.368955000000     R=2.00
19 C      -2.715216000000      -0.795712000000      -3.595511000000     R=2.00
20 C      -3.060109000000       0.040884000000      -4.661362000000     R=2.00
21 C      -2.959336000000       1.424252000000      -4.463599000000     R=2.00
22 C      -2.534158000000       1.979945000000      -3.254273000000     R=2.00
23 C      -1.920034000000      -1.204594000000      -1.240380000000     R=2.00
24 H      -2.802320000000      -1.879552000000      -3.710989000000     R=1.30
25 H      -3.237241000000       2.099749000000      -5.277608000000     R=1.30
26 C      -4.770589000000       1.318531000000      -0.124374000000     R=2.00
27 C      -5.504688000000       2.396451000000      -0.668019000000     R=2.00
28 C      -6.268947000000       2.174569000000      -1.815784000000     R=2.00
29 C      -6.337297000000       0.922446000000      -2.443384000000     R=2.00
30 C      -5.625013000000      -0.133365000000      -1.869504000000     R=2.00
31 C      -4.842697000000       0.045571000000      -0.726002000000     R=2.00
32 H      -6.818835000000       3.016293000000      -2.247107000000     R=1.30
33 H      -5.649777000000      -1.118881000000      -2.341357000000     R=1.30
34 C      -4.116384000000      -1.102570000000      -0.084769000000     R=2.00
35 H      -4.325765000000      -2.036679000000      -0.635929000000     R=1.30
36 C      -2.162320000000      -2.056067000000       0.981999000000     R=2.00
37 H      -2.399803000000      -3.029353000000       0.515811000000     R=1.30
38 H      -1.066205000000      -1.980371000000       1.016964000000     R=1.30
39 H      -5.666282000000       3.701235000000       1.048324000000     R=1.30
40 H      -4.385552000000       4.143745000000      -0.071364000000     R=1.30
41 S       0.860357000000      -0.399966000000       1.987597000000     R=2.16
42 H      -1.843808000000       0.585860000000       5.480549000000     R=1.30
43 H      -4.553949000000      -5.255734000000       3.999465000000     R=1.30
44 H      -4.682144000000      -0.635655000000      -5.921372000000     R=1.30
45 H      -2.697685000000       4.011196000000      -3.959670000000     R=1.30
46 H      -6.080324000000       4.469782000000      -0.511669000000     R=1.30
47 H      -7.970557000000       1.395039000000      -3.790326000000     R=1.30
48 C      -2.903928000000       0.307017000000       5.379361000000     R=2.00
49 H      -3.405382000000       1.172548000000       4.921012000000     R=1.30
50 H      -3.319835000000       0.148198000000       6.382118000000     R=1.30
51 C      -4.479950000000      -4.470098000000       4.762843000000     R=2.00
52 H      -3.914906000000      -4.879855000000       5.614126000000     R=1.30
53 H      -5.496083000000      -4.255005000000       5.126482000000     R=1.30
54 C      -2.485044000000       3.464633000000      -3.032297000000     R=2.00
55 H      -3.230419000000       3.761844000000      -2.278075000000     R=1.30
56 H      -1.504133000000       3.783141000000      -2.649994000000     R=1.30
57 C      -3.586069000000      -0.524445000000      -5.956278000000     R=2.00
58 H      -3.352990000000       0.131289000000      -6.806428000000     R=1.30
59 H      -3.165100000000      -1.518007000000      -6.163194000000     R=1.30
60 C      -7.089041000000       0.740948000000      -3.736915000000     R=2.00
61 H      -6.445111000000       0.987168000000      -4.597244000000     R=1.30
62 H      -7.422487000000      -0.297793000000      -3.867095000000     R=1.30
63 C      -5.413107000000       3.749998000000      -0.020851000000     R=2.00
64 O      -0.686895000000       2.808138000000       1.640143000000     R=1.72
65 C       2.521254000000      -0.651350000000       1.334783000000     R=2.00
66 O      -1.980677000000       3.530062000000       1.515271000000     R=1.72
67 H      -1.840720000000       4.070555000000       0.708138000000     R=1.30
68 C       1.236228000000       0.881195000000       3.203109000000     R=2.00
69 H       1.734202000000       1.721663000000       2.705600000000     R=1.30
70 H       1.875283000000       0.425271000000       3.970123000000     R=1.30
71 H       0.276034000000       1.188685000000       3.630293000000     R=1.30
72 H       2.917785000000       0.305325000000       0.975087000000     R=1.30
73 H       2.434784000000      -1.375332000000       0.517103000000     R=1.30
74 H       3.138856000000      -1.065197000000       2.141400000000     R=1.30
75 O       0.131742000000       0.301734000000       0.811849000000     R=1.72
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

SCANFREQ -1000 0

GEOMETRY
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

