ATOMS
1 O      -5.920040000000       1.486880000000       1.618500000000     R=1.72
2 C      -6.415330000000       0.245260000000       1.779070000000     R=2.00
3 C      -7.776390000000       0.004810000000       1.496560000000     R=2.00
4 C      -8.260320000000      -1.292870000000       1.669920000000     R=2.00
5 C      -7.444920000000      -2.349700000000       2.104850000000     R=2.00
6 C      -6.097750000000      -2.077680000000       2.360110000000     R=2.00
7 C      -5.569290000000      -0.791290000000       2.208000000000     R=2.00
8 H      -1.595280000000      -0.735000000000       2.167550000000     R=1.30
9 H      -9.313080000000      -1.489050000000       1.449880000000     R=1.30
10 H      -5.435230000000      -2.884010000000       2.684370000000     R=1.30
11 H      -4.491560000000      -1.061460000000       0.116160000000     R=1.30
12 Nb      -4.243690000000       2.329910000000       1.069930000000     R=2.025
13 H      -2.006880000000       0.868240000000       2.804910000000     R=1.30
14 O      -2.435930000000       2.717780000000       0.493520000000     R=1.72
15 N      -3.364300000000       0.145980000000       1.390270000000     R=1.83
16 O      -4.541410000000       1.586740000000      -0.800980000000     R=1.72
17 C      -1.260950000000       2.093100000000       0.273450000000     R=2.00
18 C      -0.973480000000       0.874620000000       0.915770000000     R=2.00
19 C       0.236520000000       0.233030000000       0.645320000000     R=2.00
20 C       1.172070000000       0.770690000000      -0.244780000000     R=2.00
21 C       0.859620000000       1.986850000000      -0.864770000000     R=2.00
22 C      -0.340900000000       2.662050000000      -0.630300000000     R=2.00
23 C      -1.951500000000       0.270270000000       1.882720000000     R=2.00
24 H       0.444440000000      -0.722710000000       1.133360000000     R=1.30
25 H       1.571120000000       2.423040000000      -1.571050000000     R=1.30
26 C      -3.633200000000       0.973250000000      -1.588790000000     R=2.00
27 C      -3.308150000000       1.509070000000      -2.850470000000     R=2.00
28 C      -2.304270000000       0.879900000000      -3.592430000000     R=2.00
29 C      -1.625960000000      -0.255730000000      -3.128920000000     R=2.00
30 C      -2.000340000000      -0.784230000000      -1.889430000000     R=2.00
31 C      -2.992770000000      -0.185320000000      -1.113080000000     R=2.00
32 H      -2.027860000000       1.305730000000      -4.560910000000     R=1.30
33 H      -1.486640000000      -1.666910000000      -1.500570000000     R=1.30
34 C      -3.434370000000      -0.769500000000       0.198420000000     R=2.00
35 H      -2.855510000000      -1.681610000000       0.423330000000     R=1.30
36 C      -4.130880000000      -0.495090000000       2.519720000000     R=2.00
37 H      -3.621190000000      -1.431550000000       2.804320000000     R=1.30
38 H      -4.055700000000       0.201940000000       3.366740000000     R=1.30
39 H      -5.096380000000       2.570120000000      -3.438530000000     R=1.30
40 H      -3.893170000000       3.575230000000      -2.635430000000     R=1.30
41 O      -4.996890000000       3.740520000000      -0.229350000000     R=1.72
42 H      -8.676130000000       1.951280000000       1.742920000000     R=1.30
43 H      -7.219100000000      -4.480070000000       2.406430000000     R=1.30
44 H       2.277590000000      -0.709390000000      -1.365810000000     R=1.30
45 H       0.159920000000       4.298000000000      -1.938260000000     R=1.30
46 H      -3.623960000000       3.053790000000      -4.320040000000     R=1.30
47 H      -0.586300000000      -0.667690000000      -4.985690000000     R=1.30
48 C      -8.646390000000       1.129660000000       1.011950000000     R=2.00
49 H      -8.249960000000       1.557800000000       0.079180000000     R=1.30
50 H      -9.671360000000       0.783880000000       0.831280000000     R=1.30
51 C      -8.014590000000      -3.731610000000       2.296810000000     R=2.00
52 H      -8.643570000000      -3.778350000000       3.199560000000     R=1.30
53 H      -8.648150000000      -4.024230000000       1.447400000000     R=1.30
54 C      -0.687080000000       3.938200000000      -1.341170000000     R=2.00
55 H      -1.543610000000       3.780590000000      -2.013820000000     R=1.30
56 H      -0.983850000000       4.726240000000      -0.634370000000     R=1.30
57 C       2.446110000000       0.034570000000      -0.570380000000     R=2.00
58 H       3.226830000000       0.720720000000      -0.924910000000     R=1.30
59 H       2.833850000000      -0.507320000000       0.303210000000     R=1.30
60 C      -0.479970000000      -0.848000000000      -3.907410000000     R=2.00
61 H       0.474790000000      -0.397100000000      -3.590670000000     R=1.30
62 H      -0.397700000000      -1.931380000000      -3.744620000000     R=1.30
63 C      -4.013410000000       2.741260000000      -3.343220000000     R=2.00
64 C      -6.386950000000       3.631810000000      -0.366740000000     R=2.00
65 H      -6.772220000000       4.582470000000      -0.788090000000     R=1.30
66 H      -6.875050000000       3.500140000000       0.605940000000     R=1.30
67 H      -6.649090000000       2.816370000000      -1.068970000000     R=1.30
68 O      -3.578450000000       2.324730000000       2.984090000000     R=1.72
69 H      -2.751430000000       2.875270000000       2.988960000000     R=1.30
70 O      -4.461310000000       4.225410000000       1.974980000000     R=1.72
71 N      -5.277750000000       4.464280000000       3.076950000000     R=1.83
72 H      -5.713140000000       2.469220000000       3.819920000000     R=1.30
73 H      -6.714810000000       5.990400000000       3.577430000000     R=1.30
74 H      -3.854780000000       3.981440000000       4.638240000000     R=1.30
75 C      -4.413750000000       4.841580000000       4.222550000000     R=2.00
76 H      -3.676600000000       5.620340000000       3.925300000000     R=1.30
77 H      -5.015060000000       5.242580000000       5.070080000000     R=1.30
78 C      -6.075770000000       5.659220000000       2.726390000000     R=2.00
79 H      -5.415260000000       6.509850000000       2.444480000000     R=1.30
80 H      -6.742380000000       5.456720000000       1.862970000000     R=1.30
81 C      -6.214830000000       3.401640000000       3.504040000000     R=2.00
82 H      -6.780450000000       3.727720000000       4.406470000000     R=1.30
83 H      -6.996790000000       3.213210000000       2.751590000000     R=1.30
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

SCANFREQ -1000 0

GEOMETRY
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor


