ATOMS
1 O      -5.195459000000       0.939731000000       0.344153000000     R=1.72
2 C      -5.774713000000       1.180667000000      -0.871347000000     R=2.00
3 C      -5.484062000000       0.324917000000      -1.945648000000     R=2.00
4 C      -6.068583000000       0.606434000000      -3.183496000000     R=2.00
5 C      -6.910859000000       1.708683000000      -3.385804000000     R=2.00
6 C      -7.174908000000       2.539821000000      -2.291693000000     R=2.00
7 C      -6.624092000000       2.289652000000      -1.032769000000     R=2.00
8 H      -4.269047000000       5.102781000000       0.769877000000     R=1.30
9 H      -5.838718000000      -0.049992000000      -4.027423000000     R=1.30
10 H      -7.817823000000       3.414962000000      -2.419664000000     R=1.30
11 H      -6.587283000000       4.986200000000       2.155965000000     R=1.30
12 V      -2.817130000000       2.314850000000       2.958979000000     R=1.908
13 H      -5.393206000000       5.071589000000      -0.602613000000     R=1.30
14 O      -2.735804000000       2.981828000000       1.281277000000     R=1.72
15 N      -5.661114000000       3.545323000000       0.867863000000     R=1.83
16 O      -4.561552000000       1.675391000000       2.953740000000     R=1.72
17 C      -2.758573000000       2.950169000000      -0.066494000000     R=2.00
18 C      -3.756435000000       3.689829000000      -0.740714000000     R=2.00
19 C      -3.785001000000       3.688650000000      -2.133026000000     R=2.00
20 C      -2.861452000000       2.958361000000      -2.887128000000     R=2.00
21 C      -1.873280000000       2.249034000000      -2.194872000000     R=2.00
22 C      -1.788298000000       2.229224000000      -0.798767000000     R=2.00
23 C      -4.786447000000       4.435644000000       0.066300000000     R=2.00
24 H      -4.584328000000       4.234706000000      -2.638962000000     R=1.30
25 H      -1.134937000000       1.675627000000      -2.761972000000     R=1.30
26 C      -5.769394000000       1.923836000000       3.495005000000     R=2.00
27 C      -6.367239000000       0.943843000000       4.323686000000     R=2.00
28 C      -7.641746000000       1.189584000000       4.844708000000     R=2.00
29 C      -8.355868000000       2.359986000000       4.570773000000     R=2.00
30 C      -7.760919000000       3.293195000000       3.713109000000     R=2.00
31 C      -6.491554000000       3.098752000000       3.167477000000     R=2.00
32 H      -8.097199000000       0.424662000000       5.479593000000     R=1.30
33 H      -8.308674000000       4.199513000000       3.441316000000     R=1.30
34 C      -5.915469000000       4.106891000000       2.209749000000     R=2.00
35 H      -4.945863000000       4.453796000000       2.589684000000     R=1.30
36 C      -6.901456000000       3.181714000000       0.153704000000     R=2.00
37 H      -7.532988000000       2.641807000000       0.878432000000     R=1.30
38 H      -7.463661000000       4.081236000000      -0.166778000000     R=1.30
39 H      -4.970304000000      -0.624578000000       3.819827000000     R=1.30
40 H      -5.079707000000      -0.277792000000       5.569908000000     R=1.30
41 O      -3.052059000000       3.582119000000       3.934512000000     R=1.72
42 H      -4.380560000000      -1.372928000000      -2.682541000000     R=1.30
43 H      -7.733673000000       1.101201000000      -5.296844000000     R=1.30
44 H      -2.028164000000       2.579115000000      -4.849925000000     R=1.30
45 H      -0.094116000000       0.908936000000      -0.823050000000     R=1.30
46 H      -6.380370000000      -1.159015000000       4.782033000000     R=1.30
47 H     -10.214862000000       1.667507000000       5.434226000000     R=1.30
48 C      -4.531129000000      -0.819869000000      -1.747074000000     R=2.00
49 H      -3.556195000000      -0.450137000000      -1.395015000000     R=1.30
50 H      -4.893904000000      -1.522220000000      -0.981534000000     R=1.30
51 C      -7.464058000000       2.018054000000      -4.754106000000     R=2.00
52 H      -8.357038000000       2.654515000000      -4.691686000000     R=1.30
53 H      -6.721921000000       2.552132000000      -5.369673000000     R=1.30
54 C      -0.690039000000       1.480979000000      -0.100521000000     R=2.00
55 H      -0.022818000000       2.174438000000       0.432530000000     R=1.30
56 H      -1.096431000000       0.805493000000       0.665157000000     R=1.30
57 C      -2.975657000000       2.884286000000      -4.386334000000     R=2.00
58 H      -3.742046000000       2.146365000000      -4.673735000000     R=1.30
59 H      -3.278873000000       3.849339000000      -4.815925000000     R=1.30
60 C      -9.713766000000       2.609232000000       5.173230000000     R=2.00
61 H      -9.632610000000       3.205165000000       6.096388000000     R=1.30
62 H     -10.362000000000       3.167000000000       4.483397000000     R=1.30
63 C      -5.657030000000      -0.346927000000       4.631136000000     R=2.00
64 O      -0.841591000000       2.223934000000       3.030336000000     R=1.72
65 O      -2.577360000000       0.911794000000       4.704548000000     R=1.72
66 H       0.900988000000       4.050746000000       3.063985000000     R=1.30
67 H      -5.201370000000       1.828609000000       0.830231000000     R=1.30
68 N       0.102550000000       2.377866000000       4.061318000000     R=1.83
69 C       0.529458000000       1.016137000000       4.527857000000     R=2.00
70 C      -0.412199000000       3.188495000000       5.212089000000     R=2.00
71 H       0.841477000000       0.454811000000       3.643668000000     R=1.30
72 H      -0.333474000000       0.544154000000       5.000698000000     R=1.30
73 H       1.356621000000       1.132826000000       5.236244000000     R=1.30
74 H       0.398216000000       3.286298000000       5.941624000000     R=1.30
75 H      -1.268376000000       2.661331000000       5.636151000000     R=1.30
76 H      -0.717846000000       4.163925000000       4.827683000000     R=1.30
77 C       1.261778000000       3.083786000000       3.423290000000     R=2.00
78 H       1.602480000000       2.468289000000       2.586949000000     R=1.30
79 H       2.054991000000       3.209599000000       4.167657000000     R=1.30
80 H      -3.474778000000       0.715732000000       5.027846000000     R=1.30
81 O      -2.334441000000       0.227525000000       2.399181000000     R=1.72
82 O      -3.400800000000      -0.679235000000       1.949898000000     R=1.72
83 H      -3.941622000000      -0.100354000000       1.360754000000     R=1.30
84 H      -2.456683000000       0.308838000000       3.809907000000     R=1.30
END


TSRC
    DIST 84 65 -1.0
    DIST 81 84 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

AnalyticalFreq
End

SCANFREQ -1000 0

NumericalQuality Good

NOPRINT LOGFILE

