ATOMS
1 O      -7.650496000000       0.444099000000       1.118030000000     R=1.72
2 C      -7.201449000000      -0.745983000000       1.668331000000     R=2.00
3 C      -7.979200000000      -1.913808000000       1.575330000000     R=2.00
4 C      -7.476152000000      -3.084647000000       2.147585000000     R=2.00
5 C      -6.239638000000      -3.125057000000       2.806274000000     R=2.00
6 C      -5.504638000000      -1.939503000000       2.881974000000     R=2.00
7 C      -5.959200000000      -0.740209000000       2.318910000000     R=2.00
8 H      -2.745120000000      -0.994410000000       1.660427000000     R=1.30
9 H      -8.077376000000      -3.994846000000       2.079249000000     R=1.30
10 H      -4.544116000000      -1.938227000000       3.402430000000     R=1.30
11 H      -5.463886000000       0.620373000000      -0.170789000000     R=1.30
12 V      -3.802491000000       3.579922000000       0.982742000000     R=1.908
13 H      -2.703587000000       0.288544000000       2.886793000000     R=1.30
14 O      -2.270960000000       2.906263000000       1.838260000000     R=1.72
15 N      -4.061839000000       0.678902000000       1.364435000000     R=1.83
16 O      -3.565853000000       2.837635000000      -0.630156000000     R=1.72
17 C      -1.364690000000       2.114082000000       1.205141000000     R=2.00
18 C      -1.566695000000       0.721250000000       1.141445000000     R=2.00
19 C      -0.619094000000      -0.069813000000       0.487676000000     R=2.00
20 C       0.512062000000       0.482144000000      -0.119636000000     R=2.00
21 C       0.694413000000       1.868490000000      -0.028142000000     R=2.00
22 C      -0.218828000000       2.699760000000       0.625364000000     R=2.00
23 C      -2.774312000000       0.104546000000       1.804383000000     R=2.00
24 H      -0.794351000000      -1.146756000000       0.420602000000     R=1.30
25 H       1.572620000000       2.323532000000      -0.494426000000     R=1.30
26 C      -3.170463000000       1.807048000000      -1.390634000000     R=2.00
27 C      -2.331434000000       2.094844000000      -2.492790000000     R=2.00
28 C      -1.881513000000       1.031890000000      -3.273805000000     R=2.00
29 C      -2.242990000000      -0.295013000000      -3.002758000000     R=2.00
30 C      -3.088718000000      -0.541720000000      -1.914680000000     R=2.00
31 C      -3.553657000000       0.482938000000      -1.091311000000     R=2.00
32 H      -1.221028000000       1.244530000000      -4.118044000000     R=1.30
33 H      -3.379730000000      -1.569531000000      -1.684248000000     R=1.30
34 C      -4.485753000000       0.170235000000       0.048995000000     R=2.00
35 H      -4.635602000000      -0.926942000000       0.076527000000     R=1.30
36 C      -5.133206000000       0.523035000000       2.387198000000     R=2.00
37 H      -4.642588000000       0.577902000000       3.366732000000     R=1.30
38 H      -5.786655000000       1.399944000000       2.317003000000     R=1.30
39 H      -2.794170000000       4.177453000000      -2.812967000000     R=1.30
40 H      -1.292321000000       3.889868000000      -1.938834000000     R=1.30
41 O      -3.539575000000       5.145361000000       0.692850000000     R=1.72
42 H     -10.008259000000      -1.172507000000       1.343484000000     R=1.30
43 H      -4.849223000000      -4.228717000000       4.041108000000     R=1.30
44 H       1.196538000000      -0.379699000000      -1.974182000000     R=1.30
45 H       0.821701000000       4.506487000000       0.080113000000     R=1.30
46 H      -1.353394000000       3.588664000000      -3.694904000000     R=1.30
47 H      -1.495709000000      -1.115479000000      -4.860350000000     R=1.30
48 C      -9.310998000000      -1.885964000000       0.873739000000     R=2.00
49 H      -9.208101000000      -1.600014000000      -0.185797000000     R=1.30
50 H      -9.786051000000      -2.873545000000       0.901370000000     R=1.30
51 C      -5.723029000000      -4.409657000000       3.401845000000     R=2.00
52 H      -6.493281000000      -4.909552000000       4.006498000000     R=1.30
53 H      -5.420641000000      -5.117709000000       2.614797000000     R=1.30
54 C      -0.012406000000       4.186013000000       0.716771000000     R=2.00
55 H      -0.919521000000       4.735027000000       0.423519000000     R=1.30
56 H       0.210488000000       4.492021000000       1.750802000000     R=1.30
57 C       1.468721000000      -0.375851000000      -0.906078000000     R=2.00
58 H       2.500023000000      -0.003876000000      -0.834244000000     R=1.30
59 H       1.451879000000      -1.418238000000      -0.560548000000     R=1.30
60 C      -1.693326000000      -1.428037000000      -3.826352000000     R=2.00
61 H      -0.739154000000      -1.783884000000      -3.404552000000     R=1.30
62 H      -2.380878000000      -2.284018000000      -3.844138000000     R=1.30
63 C      -1.920574000000       3.512608000000      -2.759486000000     R=2.00
64 O      -5.635313000000       3.413683000000       1.382589000000     R=1.72
65 O      -6.432145000000       2.986220000000       0.223951000000     R=1.72
66 H      -6.800549000000       2.135323000000       0.560495000000     R=1.30
67 H      -8.534209000000       0.305306000000       0.732304000000     R=1.30
68 S      -4.031304000000       4.514718000000       3.587443000000     R=2.16
69 C      -2.463498000000       5.436213000000       3.677376000000     R=2.00
70 C      -3.610114000000       3.122074000000       4.668472000000     R=2.00
71 H      -1.652149000000       4.791748000000       3.320255000000     R=1.30
72 H      -2.289999000000       5.765509000000       4.708558000000     R=1.30
73 H      -2.570882000000       6.300804000000       3.013703000000     R=1.30
74 H      -2.787112000000       2.552926000000       4.217539000000     R=1.30
75 H      -4.507090000000       2.498080000000       4.748757000000     R=1.30
76 H      -3.332832000000       3.492999000000       5.662480000000     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
    step  rad=0.05
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

