ATOMS
1 O      -5.806535000000       1.582196000000       1.687336000000     R=1.72
2 C      -6.411989000000       0.384097000000       1.819144000000     R=2.00
3 C      -7.793027000000       0.290196000000       1.553175000000     R=2.00
4 C      -8.400969000000      -0.957567000000       1.701571000000     R=2.00
5 C      -7.687847000000      -2.100029000000       2.096455000000     R=2.00
6 C      -6.316614000000      -1.968680000000       2.337257000000     R=2.00
7 C      -5.664819000000      -0.737904000000       2.210136000000     R=2.00
8 H      -1.687824000000      -1.065012000000       2.023734000000     R=1.30
9 H      -9.470948000000      -1.042482000000       1.494854000000     R=1.30
10 H      -5.732613000000      -2.844685000000       2.629903000000     R=1.30
11 H      -4.649302000000      -1.061659000000       0.095883000000     R=1.30
12 Nb      -4.198107000000       2.413993000000       1.016386000000     R=2.025
13 H      -1.953353000000       0.499455000000       2.807440000000     R=1.30
14 O      -2.324090000000       2.551648000000       0.583373000000     R=1.72
15 N      -3.400487000000       0.009608000000       1.382256000000     R=1.83
16 O      -4.629752000000       1.509878000000      -0.710097000000     R=1.72
17 C      -1.184312000000       1.865775000000       0.330718000000     R=2.00
18 C      -0.974950000000       0.597432000000       0.896198000000     R=2.00
19 C       0.200177000000      -0.088871000000       0.580346000000     R=2.00
20 C       1.160967000000       0.450513000000      -0.279891000000     R=2.00
21 C       0.917828000000       1.717817000000      -0.826512000000     R=2.00
22 C      -0.242537000000       2.440683000000      -0.545215000000     R=2.00
23 C      -1.975297000000      -0.015183000000       1.837031000000     R=2.00
24 H       0.356503000000      -1.083121000000       1.006199000000     R=1.30
25 H       1.650259000000       2.154125000000      -1.510432000000     R=1.30
26 C      -3.700163000000       0.941811000000      -1.526521000000     R=2.00
27 C      -3.342913000000       1.539557000000      -2.750971000000     R=2.00
28 C      -2.356506000000       0.912914000000      -3.519227000000     R=2.00
29 C      -1.724978000000      -0.273877000000      -3.121071000000     R=2.00
30 C      -2.126294000000      -0.856039000000      -1.916147000000     R=2.00
31 C      -3.100437000000      -0.258784000000      -1.114960000000     R=2.00
32 H      -2.057672000000       1.382561000000      -4.460460000000     R=1.30
33 H      -1.649689000000      -1.777312000000      -1.572555000000     R=1.30
34 C      -3.571078000000      -0.863736000000       0.172243000000     R=2.00
35 H      -3.065214000000      -1.827264000000       0.357209000000     R=1.30
36 C      -4.199315000000      -0.594824000000       2.503583000000     R=2.00
37 H      -3.780627000000      -1.588331000000       2.741871000000     R=1.30
38 H      -4.042224000000       0.053513000000       3.376186000000     R=1.30
39 H      -5.077578000000       2.691677000000      -3.325773000000     R=1.30
40 H      -3.862015000000       3.607569000000      -2.437039000000     R=1.30
41 O      -4.593971000000       4.071621000000       0.039292000000     R=1.72
42 H      -8.445255000000       2.326165000000       1.842857000000     R=1.30
43 H      -7.669841000000      -4.253954000000       2.296726000000     R=1.30
44 H       2.212528000000      -0.922138000000      -1.570945000000     R=1.30
45 H       0.314477000000       4.102008000000      -1.795812000000     R=1.30
46 H      -3.567634000000       3.167275000000      -4.142769000000     R=1.30
47 H      -0.738887000000      -0.688361000000      -5.006987000000     R=1.30
48 C      -8.552426000000       1.509628000000       1.114026000000     R=2.00
49 H      -8.161517000000       1.891835000000       0.159112000000     R=1.30
50 H      -9.618366000000       1.284490000000       0.989412000000     R=1.30
51 C      -8.387244000000      -3.423627000000       2.267209000000     R=2.00
52 H      -8.962757000000      -3.447304000000       3.205908000000     R=1.30
53 H      -9.097137000000      -3.609235000000       1.448964000000     R=1.30
54 C      -0.525663000000       3.775557000000      -1.171156000000     R=2.00
55 H      -1.428165000000       3.720237000000      -1.797724000000     R=1.30
56 H      -0.720688000000       4.544043000000      -0.409289000000     R=1.30
57 C       2.391425000000      -0.332240000000      -0.657473000000     R=2.00
58 H       3.243344000000       0.330635000000      -0.860189000000     R=1.30
59 H       2.679922000000      -1.035944000000       0.134643000000     R=1.30
60 C      -0.599749000000      -0.863119000000      -3.931318000000     R=2.00
61 H       0.361515000000      -0.405215000000      -3.646248000000     R=1.30
62 H      -0.507961000000      -1.944965000000      -3.765469000000     R=1.30
63 C      -3.992884000000       2.820370000000      -3.192837000000     R=2.00
64 C      -5.850955000000       4.382597000000      -0.556431000000     R=2.00
65 H      -5.745542000000       5.304132000000      -1.146668000000     R=1.30
66 H      -6.623034000000       4.533576000000       0.215624000000     R=1.30
67 H      -6.164208000000       3.564019000000      -1.223381000000     R=1.30
68 O      -3.361428000000       2.333309000000       3.126890000000     R=1.72
69 H      -2.474309000000       2.734532000000       3.157517000000     R=1.30
70 O      -4.317946000000       5.152509000000       2.428563000000     R=1.72
71 O      -5.042779000000       3.878031000000       2.588928000000     R=1.72
72 H      -4.120526000000       3.155932000000       3.212941000000     R=1.30
73 H      -4.346799000000       5.201241000000       1.436199000000     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

AnalyticalFreq
END

RESTART ../Nb_TS1_OHax.t21

NumericalQuality Good

NOPRINT LOGFILE

