ATOMS
1 O      -6.136770000000       1.055873000000       1.704125000000     R=1.72
2 C      -6.318629000000      -0.224468000000       2.051689000000     R=2.00
3 C      -7.576492000000      -0.826428000000       1.822082000000     R=2.00
4 C      -7.754567000000      -2.146959000000       2.236427000000     R=2.00
5 C      -6.735778000000      -2.891471000000       2.853650000000     R=2.00
6 C      -5.494991000000      -2.274854000000       3.040388000000     R=2.00
7 C      -5.277237000000      -0.949630000000       2.651600000000     R=2.00
8 H      -1.475269000000      -0.031371000000       2.387649000000     R=1.30
9 H      -8.725660000000      -2.618789000000       2.063432000000     R=1.30
10 H      -4.673826000000      -2.834063000000       3.495877000000     R=1.30
11 H      -4.267303000000      -1.325697000000       0.619330000000     R=1.30
12 W      -4.703576000000       2.167913000000       0.939168000000     R=1.992
13 H      -2.168437000000       1.576937000000       2.702462000000     R=1.30
14 O      -3.041441000000       2.703484000000       0.026492000000     R=1.72
15 N      -3.392999000000       0.317503000000       1.564529000000     R=1.83
16 O      -4.929015000000       1.056519000000      -0.743037000000     R=1.72
17 C      -1.776027000000       2.272370000000      -0.106994000000     R=2.00
18 C      -1.212121000000       1.343235000000       0.783382000000     R=2.00
19 C       0.100158000000       0.910187000000       0.579780000000     R=2.00
20 C       0.875633000000       1.385198000000      -0.481851000000     R=2.00
21 C       0.290424000000       2.316438000000      -1.350531000000     R=2.00
22 C      -1.021094000000       2.765898000000      -1.194528000000     R=2.00
23 C      -2.017182000000       0.811161000000       1.928967000000     R=2.00
24 H       0.521428000000       0.171412000000       1.266433000000     R=1.30
25 H       0.871697000000       2.696475000000      -2.195060000000     R=1.30
26 C      -3.986855000000       0.461591000000      -1.493997000000     R=2.00
27 C      -3.894105000000       0.721309000000      -2.877427000000     R=2.00
28 C      -2.838727000000       0.143439000000      -3.589321000000     R=2.00
29 C      -1.886078000000      -0.687544000000      -2.984958000000     R=2.00
30 C      -2.038209000000      -0.973762000000      -1.624572000000     R=2.00
31 C      -3.074628000000      -0.415737000000      -0.877593000000     R=2.00
32 H      -2.749696000000       0.366118000000      -4.656244000000     R=1.30
33 H      -1.319545000000      -1.627858000000      -1.124839000000     R=1.30
34 C      -3.305277000000      -0.798844000000       0.551737000000     R=2.00
35 H      -2.522206000000      -1.494695000000       0.893317000000     R=1.30
36 C      -3.955561000000      -0.273075000000       2.841630000000     R=2.00
37 H      -3.222032000000      -0.997303000000       3.229509000000     R=1.30
38 H      -4.024373000000       0.558395000000       3.555264000000     R=1.30
39 H      -5.924650000000       1.245343000000      -3.399228000000     R=1.30
40 H      -4.884437000000       2.621415000000      -3.083620000000     R=1.30
41 O      -4.148913000000       2.792311000000       2.452907000000     R=1.72
42 H      -8.966418000000       0.822101000000       1.769761000000     R=1.30
43 H      -6.041241000000      -4.830208000000       3.517524000000     R=1.30
44 H       2.269322000000       0.040091000000      -1.442477000000     R=1.30
45 H      -0.944840000000       4.041590000000      -2.929421000000     R=1.30
46 H      -4.700351000000       1.719097000000      -4.610430000000     R=1.30
47 H      -0.913716000000      -1.260883000000      -4.834173000000     R=1.30
48 C      -8.663717000000      -0.036736000000       1.151659000000     R=2.00
49 H      -8.310469000000       0.380021000000       0.197349000000     R=1.30
50 H      -9.546430000000      -0.660734000000       0.965494000000     R=1.30
51 C      -6.983094000000      -4.307878000000       3.304780000000     R=2.00
52 H      -7.590991000000      -4.330560000000       4.223002000000     R=1.30
53 H      -7.530202000000      -4.880658000000       2.542487000000     R=1.30
54 C      -1.657581000000       3.723680000000      -2.158682000000     R=2.00
55 H      -2.516947000000       3.245983000000      -2.652985000000     R=1.30
56 H      -2.042596000000       4.615960000000      -1.643704000000     R=1.30
57 C       2.272420000000       0.871984000000      -0.719684000000     R=2.00
58 H       2.924332000000       1.655274000000      -1.130415000000     R=1.30
59 H       2.726339000000       0.497958000000       0.207825000000     R=1.30
60 C      -0.703701000000      -1.211462000000      -3.757248000000     R=2.00
61 H       0.169324000000      -0.552468000000      -3.620711000000     R=1.30
62 H      -0.409797000000      -2.213788000000      -3.415966000000     R=1.30
63 C      -4.899304000000       1.619461000000      -3.536268000000     R=2.00
64 H      -5.449187000000       4.265551000000      -0.815555000000     R=1.30
65 O      -6.330535000000       3.254747000000       0.630964000000     R=1.72
66 O      -5.281306000000       4.171328000000       0.210758000000     R=1.72
67 S      -6.116702000000       4.953069000000      -2.559943000000     R=2.16
68 C      -7.127414000000       6.264978000000      -1.806944000000     R=2.00
69 C      -4.666931000000       5.919595000000      -3.081481000000     R=2.00
70 H      -4.972264000000       6.671272000000      -3.818468000000     R=1.30
71 H      -3.964652000000       5.217656000000      -3.545123000000     R=1.30
72 H      -4.190779000000       6.400060000000      -2.218488000000     R=1.30
73 H      -8.026436000000       5.779863000000      -1.409743000000     R=1.30
74 H      -7.411475000000       6.997721000000      -2.571070000000     R=1.30
75 H      -6.580564000000       6.751106000000      -0.990405000000     R=1.30
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



SCANFREQ -1000 0

GEOMETRY
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

