ATOMS
1 O      -5.970126000000       1.503680000000       1.577165000000     R=1.72
2 C      -6.448205000000       0.252847000000       1.706066000000     R=2.00
3 C      -7.773051000000      -0.035946000000       1.324139000000     R=2.00
4 C      -8.223710000000      -1.344322000000       1.508455000000     R=2.00
5 C      -7.410099000000      -2.358699000000       2.039063000000     R=2.00
6 C      -6.092224000000      -2.036818000000       2.379474000000     R=2.00
7 C      -5.601939000000      -0.737434000000       2.224248000000     R=2.00
8 H      -1.667012000000      -0.493435000000       2.305234000000     R=1.30
9 H      -9.249620000000      -1.584653000000       1.217617000000     R=1.30
10 H      -5.426661000000      -2.810120000000       2.770509000000     R=1.30
11 H      -4.485086000000      -1.054272000000       0.215194000000     R=1.30
12 Mo      -4.365823000000       2.389222000000       0.976618000000     R=1.992
13 H      -2.124779000000       1.149525000000       2.814464000000     R=1.30
14 O      -2.612024000000       2.692806000000       0.225800000000     R=1.72
15 N      -3.434807000000       0.278759000000       1.432934000000     R=1.83
16 O      -4.685161000000       1.535751000000      -0.843788000000     R=1.72
17 C      -1.392337000000       2.129966000000       0.144553000000     R=2.00
18 C      -1.055463000000       1.027980000000       0.948177000000     R=2.00
19 C       0.199132000000       0.436252000000       0.788566000000     R=2.00
20 C       1.131075000000       0.924630000000      -0.132567000000     R=2.00
21 C       0.767429000000       2.034303000000      -0.907203000000     R=2.00
22 C      -0.482482000000       2.645561000000      -0.801669000000     R=2.00
23 C      -2.032181000000       0.482079000000       1.946365000000     R=2.00
24 H       0.448837000000      -0.436639000000       1.396552000000     R=1.30
25 H       1.477661000000       2.431748000000      -1.636834000000     R=1.30
26 C      -3.775189000000       0.913239000000      -1.610967000000     R=2.00
27 C      -3.520031000000       1.360203000000      -2.923400000000     R=2.00
28 C      -2.498955000000       0.735619000000      -3.645535000000     R=2.00
29 C      -1.733886000000      -0.312520000000      -3.115143000000     R=2.00
30 C      -2.041825000000      -0.763860000000      -1.827089000000     R=2.00
31 C      -3.050725000000      -0.167239000000      -1.072251000000     R=2.00
32 H      -2.279829000000       1.095607000000      -4.654524000000     R=1.30
33 H      -1.467012000000      -1.583373000000      -1.388918000000     R=1.30
34 C      -3.448760000000      -0.693864000000       0.274223000000     R=2.00
35 H      -2.813897000000      -1.549330000000       0.554966000000     R=1.30
36 C      -4.194878000000      -0.360824000000       2.577532000000     R=2.00
37 H      -3.639693000000      -1.257502000000       2.894606000000     R=1.30
38 H      -4.169805000000       0.365051000000       3.401516000000     R=1.30
39 H      -5.393361000000       2.332997000000      -3.386245000000     R=1.30
40 H      -4.097312000000       3.440763000000      -2.935893000000     R=1.30
41 O      -3.792806000000       2.829318000000       2.549469000000     R=1.72
42 H      -8.800564000000       1.855507000000       1.467051000000     R=1.30
43 H      -7.143227000000      -4.473138000000       2.410395000000     R=1.30
44 H       2.404991000000      -0.509518000000      -1.125373000000     R=1.30
45 H      -0.052443000000       4.121581000000      -2.308275000000     R=1.30
46 H      -4.072820000000       2.677204000000      -4.539852000000     R=1.30
47 H      -0.683532000000      -0.739217000000      -4.961202000000     R=1.30
48 C      -8.635479000000       1.045694000000       0.740704000000     R=2.00
49 H      -8.147548000000       1.504718000000      -0.131488000000     R=1.30
50 H      -9.610462000000       0.648254000000       0.434147000000     R=1.30
51 C      -7.951316000000      -3.750413000000       2.238875000000     R=2.00
52 H      -8.624768000000      -3.789907000000       3.109270000000     R=1.30
53 H      -8.532217000000      -4.081859000000       1.366608000000     R=1.30
54 C      -0.884469000000       3.802907000000      -1.668890000000     R=2.00
55 H      -1.729445000000       3.519028000000      -2.313720000000     R=1.30
56 H      -1.216950000000       4.661458000000      -1.067723000000     R=1.30
57 C       2.462487000000       0.247206000000      -0.326342000000     R=2.00
58 H       3.240155000000       0.966850000000      -0.615827000000     R=1.30
59 H       2.789359000000      -0.266243000000       0.587763000000     R=1.30
60 C      -0.575090000000      -0.897175000000      -3.879883000000     R=2.00
61 H       0.370574000000      -0.423369000000      -3.569474000000     R=1.30
62 H      -0.472629000000      -1.975730000000      -3.696618000000     R=1.30
63 C      -4.312318000000       2.507757000000      -3.482829000000     R=2.00
64 H      -4.784285000000       4.565317000000      -0.955403000000     R=1.30
65 O      -5.680052000000       3.814561000000       0.566907000000     R=1.72
66 O      -4.691280000000       4.744906000000       0.007363000000     R=1.72
END

TSRC
    DIST 66 12 -1.0
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

GEOMETRY
    transitionstate mode=1
    optim Delocalized
    iterations 500
    step  rad=0.01
    converge  e=0.0001
END

SCF
converge 1e-8
END

AnalyticalFreq
END

ScanFreq -1000 0

NumericalQuality Good

NOPRINT LOGFILE

