ATOMS
1 O      -2.003494000000       0.439883000000       2.606401000000     R=1.72
2 C      -2.389883000000      -0.744469000000       3.108197000000     R=2.00
3 C      -2.853346000000      -0.832755000000       4.438511000000     R=2.00
4 C      -3.272309000000      -2.078467000000       4.908489000000     R=2.00
5 C      -3.253561000000      -3.233039000000       4.109430000000     R=2.00
6 C      -2.791843000000      -3.111613000000       2.796272000000     R=2.00
7 C      -2.351014000000      -1.884914000000       2.285006000000     R=2.00
8 H      -1.781376000000      -1.991839000000      -1.626452000000     R=1.30
9 H      -3.634537000000      -2.150456000000       5.937784000000     R=1.30
10 H      -2.767057000000      -3.991988000000       2.148958000000     R=1.30
11 H      -4.208362000000      -1.186476000000       0.919352000000     R=1.30
12 Hf      -1.983973000000       1.432459000000       0.869713000000     R=2.108
13 H      -0.628794000000      -0.729457000000      -1.128321000000     R=1.30
14 O      -1.919016000000       1.854060000000      -1.095404000000     R=1.72
15 N      -2.392430000000      -0.755059000000      -0.009943000000     R=1.83
16 O      -3.985968000000       1.635015000000       0.868650000000     R=1.72
17 C      -2.239653000000       1.324855000000      -2.291935000000     R=2.00
18 C      -2.176021000000      -0.069253000000      -2.461527000000     R=2.00
19 C      -2.549823000000      -0.629871000000      -3.684639000000     R=2.00
20 C      -2.988905000000       0.165116000000      -4.747946000000     R=2.00
21 C      -3.042635000000       1.551556000000      -4.550294000000     R=2.00
22 C      -2.680915000000       2.153760000000      -3.342253000000     R=2.00
23 C      -1.691701000000      -0.932307000000      -1.333621000000     R=2.00
24 H      -2.509317000000      -1.715918000000      -3.802038000000     R=1.30
25 H      -3.393377000000       2.191188000000      -5.364971000000     R=1.30
26 C      -4.782019000000       1.334777000000      -0.189890000000     R=2.00
27 C      -5.629080000000       2.318451000000      -0.735547000000     R=2.00
28 C      -6.383829000000       1.989942000000      -1.864498000000     R=2.00
29 C      -6.328333000000       0.723345000000      -2.461576000000     R=2.00
30 C      -5.502280000000      -0.239813000000      -1.877310000000     R=2.00
31 C      -4.721338000000       0.043162000000      -0.753381000000     R=2.00
32 H      -7.024701000000       2.759144000000      -2.304175000000     R=1.30
33 H      -5.434561000000      -1.233289000000      -2.326450000000     R=1.30
34 C      -3.872346000000      -1.027418000000      -0.116104000000     R=2.00
35 H      -4.006977000000      -1.978378000000      -0.658177000000     R=1.30
36 C      -1.769608000000      -1.788285000000       0.904406000000     R=2.00
37 H      -1.846443000000      -2.771663000000       0.411294000000     R=1.30
38 H      -0.702500000000      -1.522779000000       0.966022000000     R=1.30
39 H      -5.966241000000       3.640238000000       0.940944000000     R=1.30
40 H      -4.678000000000       4.163771000000      -0.139494000000     R=1.30
41 O       0.277072000000       1.088745000000       0.628996000000     R=1.72
42 H      -1.891867000000       0.859335000000       5.369665000000     R=1.30
43 H      -3.748216000000      -5.326276000000       3.877546000000     R=1.30
44 H      -4.534632000000      -0.623404000000      -6.037767000000     R=1.30
45 H      -3.073281000000       4.150936000000      -4.050308000000     R=1.30
46 H      -6.376895000000       4.337565000000      -0.649604000000     R=1.30
47 H      -8.006411000000       1.013176000000      -3.803119000000     R=1.30
48 C      -2.889789000000       0.402751000000       5.292460000000     R=2.00
49 H      -3.546521000000       1.167563000000       4.850862000000     R=1.30
50 H      -3.250610000000       0.173290000000       6.302619000000     R=1.30
51 C      -3.711399000000      -4.559053000000       4.661866000000     R=2.00
52 H      -3.032622000000      -4.917972000000       5.450902000000     R=1.30
53 H      -4.712716000000      -4.481551000000       5.110467000000     R=1.30
54 C      -2.793043000000       3.635109000000      -3.123521000000     R=2.00
55 H      -3.557033000000       3.852521000000      -2.361493000000     R=1.30
56 H      -1.848843000000       4.060162000000      -2.753078000000     R=1.30
57 C      -3.445857000000      -0.452335000000      -6.045017000000     R=2.00
58 H      -3.225828000000       0.199734000000      -6.901478000000     R=1.30
59 H      -2.964194000000      -1.423914000000      -6.219569000000     R=1.30
60 C      -7.077545000000       0.430546000000      -3.735583000000     R=2.00
61 H      -6.462219000000       0.689585000000      -4.612618000000     R=1.30
62 H      -7.330805000000      -0.635079000000      -3.818784000000     R=1.30
63 C      -5.670794000000       3.687937000000      -0.117770000000     R=2.00
64 H       1.786191000000       0.098293000000       1.221784000000     R=1.30
65 O       0.925414000000       0.250351000000       1.659161000000     R=1.72
66 H       0.096070000000       2.303708000000       1.127091000000     R=1.30
67 O      -0.665031000000       3.102773000000       1.479917000000     R=1.72
68 H      -0.558290000000       3.936899000000       0.990439000000     R=1.30
END


TSRC
    DIST 67 66 -1.0
    DIST 41 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

