ATOMS
1  O        -5.984328    1.439820    1.523767    R=1.72
2  C        -6.465195    0.192866    1.704454    R=2.00
3  C        -7.817718   -0.071422    1.409246    R=2.00
4  C        -8.283887   -1.372741    1.601673    R=2.00
5  C        -7.458854   -2.407760    2.070651    R=2.00
6  C        -6.121262   -2.109256    2.343780    R=2.00
7  C        -5.610247   -0.817729    2.171560    R=2.00
8  H        -1.646392   -0.680709    2.233906    R=1.30
9  H        -9.330210   -1.589594    1.370958    R=1.30
10 H        -5.452443   -2.897122    2.698675    R=1.30
11 H        -4.482422   -1.078082    0.104360    R=1.30
12 Nb       -4.369157    2.375372    0.984986     R=2.025
13 H        -2.096296    0.935746    2.823512    R=1.30
14 O        -2.479728    2.774108    0.606431    R=1.72
15 N        -3.406996    0.162014    1.391996    R=1.83
16 O        -4.542857    1.592431   -0.825587    R=1.72
17 C        -1.305124    2.141482    0.340937    R=2.00
18 C        -1.022340    0.913010    0.958912    R=2.00
19 C         0.178419    0.266753    0.664284    R=2.00
20 C         1.103071    0.813862   -0.232608    R=2.00
21 C         0.789804    2.040157   -0.829987    R=2.00
22 C        -0.402393    2.722294   -0.565278    R=2.00
23 C        -2.006744    0.313556    1.920572    R=2.00
24 H         0.386437   -0.697444    1.134902    R=1.30
25 H         1.493285    2.481377   -1.540769    R=1.30
26 C        -3.615841    0.970978   -1.595597    R=2.00
27 C        -3.283492    1.504389   -2.854109    R=2.00
28 C        -2.272480    0.874304   -3.585203    R=2.00
29 C        -1.596739   -0.258067   -3.109745    R=2.00
30 C        -1.978391   -0.779907   -1.870048    R=2.00
31 C        -2.979010   -0.179809   -1.103708    R=2.00
32 H        -1.989638    1.295675   -4.553650    R=1.30
33 H        -1.466342   -1.659839   -1.473415    R=1.30
34 C        -3.433541   -0.762940    0.204450    R=2.00
35 H        -2.840528   -1.660502    0.447701    R=1.30
36 C        -4.186010   -0.488977    2.509245    R=2.00
37 H        -3.661414   -1.410764    2.811615    R=1.30
38 H        -4.140311    0.214435    3.354908    R=1.30
39 H        -5.070667    2.546866   -3.476495    R=1.30
40 H        -3.902833    3.560860   -2.635445    R=1.30
41 O        -5.174047    4.030773    0.569520    R=1.72
42 H        -8.730524    1.874086    1.600008    R=1.30
43 H        -7.207390   -4.519076    2.469251    R=1.30
44 H         2.160354   -0.753975   -1.276488    R=1.30
45 H         0.093386    4.384310   -1.841867    R=1.30
46 H        -3.583842    3.058666   -4.317553    R=1.30
47 H        -0.561829   -0.709889   -4.959971    R=1.30
48 C        -8.696575    1.032070    0.892862    R=2.00
49 H        -8.305592    1.435487   -0.053301    R=1.30
50 H        -9.719253    0.673853    0.724365    R=1.30
51 C        -8.009793   -3.795302    2.276715    R=2.00
52 H        -8.699873   -3.823744    3.134169    R=1.30
53 H        -8.575416   -4.135028    1.397143    R=1.30
54 C        -0.750213    4.013827   -1.246907    R=2.00
55 H        -1.611086    3.872771   -1.917604    R=1.30
56 H        -1.040347    4.787162   -0.521494    R=1.30
57 C         2.369402    0.075703   -0.582411    R=2.00
58 H         3.097408    0.737795   -1.069026    R=1.30
59 H         2.841862   -0.360297    0.309032    R=1.30
60 C        -0.445298   -0.854087   -3.877276    R=2.00
61 H         0.503220   -0.376430   -3.582136    R=1.30
62 H        -0.343592   -1.929967   -3.680332    R=1.30
63 C        -3.992767    2.731814   -3.353612    R=2.00
64 C        -6.244441    4.594805   -0.168272    R=2.00
65 H        -6.156732    5.689675   -0.158967    R=1.30
66 H        -7.205152    4.303397    0.282765    R=1.30
67 H        -6.212627    4.235178   -1.208354    R=1.30
68 H        -2.398727    3.648681    2.533454    R=1.30
69 O        -3.193627    3.846197    3.079433    R=1.72
70 O        -3.962744    2.588898    2.953343    R=1.72
END

TSRC
    DIST 69 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

AnalyticalFreq
End

ScanFreq -1000 0 

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

SCF
converge 1e-8
END

NumericalQuality Good

NOPRINT LOGFILE

