ATOMS
1 O      -5.928384000000       1.264960000000       1.230617000000     R=1.72
2 C      -6.377995000000       0.203453000000       1.911358000000     R=2.00
3 C      -7.764906000000      -0.144382000000       1.957218000000     R=2.00
4 C      -8.128733000000      -1.247247000000       2.738329000000     R=2.00
5 C      -7.200127000000      -2.025676000000       3.432810000000     R=2.00
6 C      -5.849727000000      -1.711577000000       3.335054000000     R=2.00
7 C      -5.437309000000      -0.607673000000       2.586498000000     R=2.00
8 H      -1.627671000000      -0.912856000000       1.299435000000     R=1.30
9 H      -9.179570000000      -1.524736000000       2.800526000000     R=1.30
10 H      -5.098058000000      -2.322717000000       3.839699000000     R=1.30
11 H      -4.978045000000      -0.694262000000       0.079932000000     R=1.30
12 Hf      -4.335145000000       2.255277000000       0.706494000000     R=2.108
13 H      -1.766714000000       0.465450000000       2.406387000000     R=1.30
14 O      -2.531590000000       2.805941000000       1.050963000000     R=1.72
15 N      -3.444902000000       0.181994000000       1.212041000000     R=1.83
16 O      -4.145308000000       1.731702000000      -1.111851000000     R=1.72
17 C      -1.373141000000       2.389773000000       0.496718000000     R=2.00
18 C      -1.115099000000       1.004080000000       0.484018000000     R=2.00
19 C       0.006623000000       0.498052000000      -0.168812000000     R=2.00
20 C       0.908022000000       1.373048000000      -0.767784000000     R=2.00
21 C       0.708683000000       2.749914000000      -0.649765000000     R=2.00
22 C      -0.408050000000       3.304665000000      -0.006743000000     R=2.00
23 C      -1.954604000000       0.137903000000       1.372076000000     R=2.00
24 H       0.170363000000      -0.580888000000      -0.196275000000     R=1.30
25 H       1.456560000000       3.415015000000      -1.078247000000     R=1.30
26 C      -3.433525000000       0.807780000000      -1.787389000000     R=2.00
27 C      -2.848870000000       1.075856000000      -3.056995000000     R=2.00
28 C      -2.112843000000       0.035714000000      -3.650787000000     R=2.00
29 C      -1.953067000000      -1.220452000000      -3.076452000000     R=2.00
30 C      -2.538861000000      -1.472305000000      -1.839063000000     R=2.00
31 C      -3.265983000000      -0.474748000000      -1.196556000000     R=2.00
32 H      -1.630596000000       0.223482000000      -4.610327000000     R=1.30
33 H      -2.420869000000      -2.443616000000      -1.353963000000     R=1.30
34 C      -3.884339000000      -0.761830000000       0.138473000000     R=2.00
35 H      -3.629280000000      -1.790075000000       0.447505000000     R=1.30
36 C      -3.980922000000      -0.266412000000       2.538076000000     R=2.00
37 H      -3.406557000000      -1.151261000000       2.862629000000     R=1.30
38 H      -3.743049000000       0.541619000000       3.249249000000     R=1.30
39 H      -1.672330000000       5.220774000000      -1.626381000000     R=1.30
40 C      -1.763872000000       5.377593000000      -0.543345000000     R=2.00
41 H      -7.298206000000       4.704780000000       1.296339000000     R=1.30
42 C      -1.454803000000       3.004031000000      -3.820154000000     R=2.00
43 H     -10.568110000000       0.143613000000       2.386172000000     R=1.30
44 H      -9.146088000000       1.099716000000      -0.961836000000     R=1.30
45 H       0.841526000000       5.470158000000      -1.382576000000     R=1.30
46 H      -1.841908000000       6.461113000000      -0.367097000000     R=1.30
47 C     -10.237231000000       0.074404000000       1.340106000000     R=2.00
48 H      -9.207534000000       2.170945000000       2.632524000000     R=1.30
49 H      -1.445016000000       3.969770000000      -4.348304000000     R=1.30
50 H      -0.739522000000       2.333246000000      -4.315775000000     R=1.30
51 C      -8.838682000000       2.102447000000       1.598672000000     R=2.00
52 H      -7.841821000000       2.550850000000       1.562687000000     R=1.30
53 H      -9.512152000000       2.688369000000       0.956376000000     R=1.30
54 C      -0.538585000000       4.821239000000       0.201822000000     R=2.00
55 H      -2.692363000000       4.907814000000      -0.206981000000     R=1.30
56 H       0.190959000000       4.745101000000       2.267389000000     R=1.30
57 H      -7.438238000000       0.785133000000      -0.565904000000     R=1.30
58 H      -8.588364000000      -0.565061000000      -0.660173000000     R=1.30
59 H      -1.368568000000      -1.988195000000      -3.584677000000     R=1.30
60 H     -10.322206000000      -0.972100000000       1.015240000000     R=1.30
61 H     -10.932100000000       0.669644000000       0.730671000000     R=1.30
62 H      -7.532227000000      -2.879786000000       4.023763000000     R=1.30
63 H      -1.106001000000       3.164019000000      -2.792104000000     R=1.30
64 H      -4.722621000000       5.478908000000       3.573055000000     R=1.30
65 O      -4.965050000000       3.790099000000       1.603347000000     R=1.72
66 O      -4.959643000000       4.170992000000      -0.091714000000     R=1.72
67 S      -4.652002000000       3.087278000000       3.747717000000     R=2.16
68 C      -6.392743000000       3.144669000000       4.225253000000     R=2.00
69 C      -4.116128000000       4.766082000000       4.142510000000     R=2.00
70 H      -6.477929000000       3.302620000000       5.307087000000     R=1.30
71 H      -6.823698000000       2.175305000000       3.951638000000     R=1.30
72 H      -6.896902000000       3.942937000000       3.669737000000     R=1.30
73 H      -3.070018000000       4.840229000000       3.826297000000     R=1.30
74 H      -4.196625000000       4.937956000000       5.222357000000     R=1.30
75 C      -0.686955000000       5.108388000000       1.713431000000     R=2.00
76 H      -0.776880000000       6.192111000000       1.881568000000     R=1.30
77 H      -1.582385000000       4.617641000000       2.110895000000     R=1.30
78 C       0.701400000000       5.581632000000      -0.297851000000     R=2.00
79 H       0.568942000000       6.652906000000      -0.089717000000     R=1.30
80 H       1.620800000000       5.252247000000       0.207210000000     R=1.30
81 C      -2.883713000000       2.414834000000      -3.823567000000     R=2.00
82 C      -3.327066000000       2.166519000000      -5.284547000000     R=2.00
83 H      -3.353547000000       3.123747000000      -5.825851000000     R=1.30
84 H      -2.649925000000       1.496242000000      -5.829153000000     R=1.30
85 H      -4.336049000000       1.730209000000      -5.313873000000     R=1.30
86 C      -3.836620000000       3.470523000000      -3.251896000000     R=2.00
87 H      -4.870384000000       3.106614000000      -3.239640000000     R=1.30
88 H      -3.803927000000       4.365458000000      -3.890229000000     R=1.30
89 H      -3.580052000000       3.770067000000      -2.233850000000     R=1.30
90 C      -8.814213000000       0.626309000000       1.148558000000     R=2.00
91 C      -8.468852000000       0.483647000000      -0.352167000000     R=2.00
92 H       1.780219000000       0.991805000000      -1.300045000000     R=1.30
93 C      -6.213402000000       4.719708000000      -0.587325000000     R=2.00
94 H      -7.116421000000       5.131631000000      -3.198614000000     R=1.30
95 H      -6.554036000000       3.112144000000      -2.012443000000     R=1.30
96 C      -7.064631000000       3.601837000000      -1.175987000000     R=2.00
97 H      -7.236344000000       2.855253000000      -0.399258000000     R=1.30
98 H      -8.042515000000       3.971180000000      -1.511871000000     R=1.30
99 C      -6.972213000000       5.430177000000       0.543697000000     R=2.00
100 H      -6.331053000000       6.176302000000       1.027476000000     R=1.30
101 H      -7.852246000000       5.935194000000       0.123890000000     R=1.30
102 C      -5.783681000000       5.771774000000      -1.618344000000     R=2.00
103 C      -4.808792000000       6.714503000000      -1.265014000000     R=2.00
104 C      -4.408542000000       7.702673000000      -2.161497000000     R=2.00
105 C      -4.987240000000       7.773636000000      -3.432109000000     R=2.00
106 C      -5.966857000000       6.847133000000      -3.790492000000     R=2.00
107 C      -6.359343000000       5.851865000000      -2.891098000000     R=2.00
108 H      -4.343346000000       6.649140000000      -0.282808000000     R=1.30
109 H      -3.636942000000       8.417603000000      -1.870712000000     R=1.30
110 H      -4.673930000000       8.544298000000      -4.138013000000     R=1.30
111 H      -6.425662000000       6.889966000000      -4.779659000000     R=1.30
END


TSRC
    DIST 67 65 -1.0
    DIST 65 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=0.025
END

NumericalQuality Good

AnalyticalFreq
End

SCANFREQ -1000 0

NOPRINT LOGFILE

