ATOMS
1 O      -2.890404000000      -0.390513000000       3.016803000000     R=1.72
2 C      -2.413466000000      -1.627670000000       2.720250000000     R=2.00
3 C      -2.513931000000      -2.610043000000       3.729978000000     R=2.00
4 C      -2.030371000000      -3.891298000000       3.468408000000     R=2.00
5 C      -1.459628000000      -4.238647000000       2.234259000000     R=2.00
6 C      -1.379804000000      -3.246038000000       1.255795000000     R=2.00
7 C      -1.835933000000      -1.938289000000       1.474868000000     R=2.00
8 H      -1.700215000000       0.649515000000      -1.512195000000     R=1.30
9 H      -2.106306000000      -4.647284000000       4.254868000000     R=1.30
10 H      -0.942490000000      -3.487746000000       0.282970000000     R=1.30
11 H      -4.057215000000      -1.211073000000       0.665817000000     R=1.30
12 V      -2.578815000000       3.365215000000       2.309561000000     R=1.908
13 H      -1.240739000000       1.713755000000      -0.160252000000     R=1.30
14 O      -2.514041000000       3.823567000000       0.530244000000     R=1.72
15 N      -2.592800000000       0.203067000000       0.356742000000     R=1.83
16 O      -4.048952000000       2.157577000000       1.900316000000     R=1.72
17 C      -3.271672000000       3.453394000000      -0.527694000000     R=2.00
18 C      -3.093551000000       2.199496000000      -1.143000000000     R=2.00
19 C      -3.852630000000       1.905143000000      -2.280237000000     R=2.00
20 C      -4.821144000000       2.780048000000      -2.775504000000     R=2.00
21 C      -4.972021000000       4.018801000000      -2.138456000000     R=2.00
22 C      -4.201959000000       4.388159000000      -1.036057000000     R=2.00
23 C      -2.089593000000       1.198810000000      -0.631768000000     R=2.00
24 H      -3.698379000000       0.943568000000      -2.775649000000     R=1.30
25 H      -5.712971000000       4.727507000000      -2.517568000000     R=1.30
26 C      -5.158636000000       1.661516000000       1.327924000000     R=2.00
27 C      -6.430778000000       2.204058000000       1.677265000000     R=2.00
28 C      -7.574961000000       1.788123000000       0.997713000000     R=2.00
29 C      -7.536129000000       0.823802000000      -0.013999000000     R=2.00
30 C      -6.301701000000       0.233907000000      -0.275451000000     R=2.00
31 C      -5.120346000000       0.600144000000       0.380590000000     R=2.00
32 H      -8.531785000000       2.241664000000       1.270730000000     R=1.30
33 H      -6.242228000000      -0.553767000000      -1.032238000000     R=1.30
34 C      -3.935472000000      -0.295744000000       0.064224000000     R=2.00
35 H      -4.018543000000      -0.625444000000      -0.992021000000     R=1.30
36 C      -1.618709000000      -0.901608000000       0.393865000000     R=2.00
37 H      -1.570176000000      -1.418144000000      -0.589320000000     R=1.30
38 H      -0.629412000000      -0.432321000000       0.531218000000     R=1.30
39 H      -6.097699000000       2.867688000000       3.707084000000     R=1.30
40 H      -6.061694000000       4.163768000000       2.519851000000     R=1.30
41 O      -1.526556000000       4.549269000000       2.764135000000     R=1.72
42 H      -2.574240000000      -1.419376000000       5.532746000000     R=1.30
43 H      -0.385098000000      -5.696466000000       1.050170000000     R=1.30
44 H      -6.606562000000       1.863731000000      -3.550465000000     R=1.30
45 H      -5.108831000000       6.334171000000      -0.890793000000     R=1.30
46 H      -7.618972000000       3.427355000000       2.978230000000     R=1.30
47 H      -9.669978000000       0.490940000000      -0.168597000000     R=1.30
48 C      -3.127637000000      -2.240635000000       5.051681000000     R=2.00
49 H      -4.158233000000      -1.878079000000       4.921939000000     R=1.30
50 H      -3.139291000000      -3.099794000000       5.733578000000     R=1.30
51 C      -0.974998000000      -5.642726000000       1.974701000000     R=2.00
52 H      -0.348816000000      -6.009790000000       2.800881000000     R=1.30
53 H      -1.817520000000      -6.344770000000       1.873817000000     R=1.30
54 C      -4.356082000000       5.726786000000      -0.373512000000     R=2.00
55 H      -4.644561000000       5.613538000000       0.680471000000     R=1.30
56 H      -3.402329000000       6.275593000000      -0.368986000000     R=1.30
57 C      -5.709238000000       2.383783000000      -3.923990000000     R=2.00
58 H      -6.050533000000       3.258681000000      -4.493485000000     R=1.30
59 H      -5.197808000000       1.697323000000      -4.612213000000     R=1.30
60 C      -8.768442000000       0.454525000000      -0.796307000000     R=2.00
61 H      -8.928676000000       1.154364000000      -1.632753000000     R=1.30
62 H      -8.686042000000      -0.553704000000      -1.224336000000     R=1.30
63 C      -6.561117000000       3.220219000000       2.772969000000     R=2.00
64 O      -1.333791000000       1.927245000000       2.531103000000     R=1.72
65 O      -3.303685000000       3.156700000000       4.279557000000     R=1.72
66 H      -3.906594000000       2.392744000000       4.218777000000     R=1.30
67 H      -2.773650000000       0.192014000000       2.208969000000     R=1.30
68 N      -0.113874000000       1.931114000000       3.258943000000     R=1.83
69 C      -0.314118000000       2.452904000000       4.652018000000     R=2.00
70 C       0.906455000000       2.739037000000       2.516068000000     R=2.00
71 H      -0.601157000000       3.503151000000       4.584664000000     R=1.30
72 H       0.630810000000       2.328681000000       5.190141000000     R=1.30
73 H      -1.116612000000       1.869296000000       5.108003000000     R=1.30
74 H       0.540772000000       3.766730000000       2.461822000000     R=1.30
75 H       1.005499000000       2.305699000000       1.517230000000     R=1.30
76 H       1.852977000000       2.681986000000       3.063249000000     R=1.30
77 C       0.305796000000       0.494184000000       3.325406000000     R=2.00
78 H       0.436742000000       0.133937000000       2.302830000000     R=1.30
79 H      -0.492860000000      -0.059170000000       3.823535000000     R=1.30
80 H       1.246281000000       0.434924000000       3.881416000000     R=1.30
81 O      -4.076352000000       4.878765000000       2.888265000000     R=1.72
82 O      -3.464174000000       6.164796000000       3.213938000000     R=1.72
83 H      -3.893541000000       4.135908000000       3.832877000000     R=1.30
84 H      -2.503082000000       5.912768000000       3.105496000000     R=1.30
END


TSRC
    DIST 83 81 -1.0
    DIST 65 83 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

