ATOMS
1 O      -7.117319312312       0.825683572047       2.535482456447     R=1.72
2 C      -7.129254275079      -0.478403926239       2.070802386460     R=2.00
3 C      -8.321847167883      -1.053509117771       1.598900640586     R=2.00
4 C      -8.284221784628      -2.381788339087       1.171910014763     R=2.00
5 C      -7.107274492840      -3.141984946468       1.208440451416     R=2.00
6 C      -5.949658469968      -2.526445471157       1.687552584309     R=2.00
7 C      -5.925919907328      -1.189520139034       2.112310389014     R=2.00
8 H      -2.226255409382      -0.419656544723       3.033514166185     R=1.30
9 H      -9.207676996290      -2.837702531876       0.806372894198     R=1.30
10 H      -5.021673673287      -3.100575445333       1.740177119051     R=1.30
11 H      -4.540981609924      -1.025064535341       0.183530291716     R=1.30
12 V      -4.245830255223       3.187506426628       0.647655557516     R=1.908
13 H      -2.833994348786       1.244093563008       3.191297079179     R=1.30
14 O      -2.495450835915       2.884651055360       0.865083448133     R=1.72
15 N      -3.788896883491       0.150553030081       1.700539867555     R=1.83
16 O      -4.643879874104       1.827420558111      -0.591175352568     R=1.72
17 C      -1.388640635138       2.133649606832       0.923470031359     R=2.00
18 C      -1.369028919367       0.930053628892       1.651401278957     R=2.00
19 C      -0.202381673963       0.162348633625       1.623919954084     R=2.00
20 C       0.923403419675       0.548042499876       0.888306477874     R=2.00
21 C       0.869910675970       1.757475300850       0.180600395512     R=2.00
22 C      -0.264336645044       2.566428612130       0.183719865651     R=2.00
23 C      -2.554722319265       0.470502041522       2.456059298801     R=2.00
24 H      -0.182947976462      -0.778117962961       2.179557013633     R=1.30
25 H       1.737409848819       2.073930472758      -0.404130638102     R=1.30
26 C      -3.598490994761       1.248982454482      -1.249367254282     R=2.00
27 C      -3.135081951096       1.806647180474      -2.461982291531     R=2.00
28 C      -2.039046200787       1.216499874483      -3.098413489051     R=2.00
29 C      -1.393300169757       0.088971232655      -2.577717337780     R=2.00
30 C      -1.902884993399      -0.468352217222      -1.402469169170     R=2.00
31 C      -2.991637024800       0.085509440976      -0.722306602103     R=2.00
32 H      -1.671120911926       1.664027508122      -4.025896728687     R=1.30
33 H      -1.418757681428      -1.349967408272      -0.974462535860     R=1.30
34 C      -3.555852954814      -0.638627356907       0.479857480417     R=2.00
35 H      -2.919076555875      -1.526035725240       0.685410673312     R=1.30
36 C      -4.654420829689      -0.587954057204       2.659715391596     R=2.00
37 H      -4.071792583393      -1.421437691145       3.109066406727     R=1.30
38 H      -4.890246516073       0.112916310400       3.473909865994     R=1.30
39 H      -4.891263517602       2.835362569199      -3.177743711323     R=1.30
40 H      -3.742313955247       3.878571834069      -2.353389490201     R=1.30
41 O      -4.307314383585       4.614101638002      -0.099115835677     R=1.72
42 H      -9.879974771172       0.106490260598       2.574673666843     R=1.30
43 H      -6.184414051361      -5.091749068609       1.052160343151     R=1.30
44 H       2.171016171967      -0.880552894701      -0.135954131624     R=1.30
45 H       0.605897908045       4.048045455796      -1.113142185114     R=1.30
46 H      -3.374703772661       3.293057119481      -4.001838274735     R=1.30
47 H      -0.125766303589      -0.253714086295      -4.301728802035     R=1.30
48 C      -9.591651323044      -0.245404189988       1.569730037901     R=2.00
49 H      -9.495043423333       0.641984130029       0.923725440706     R=1.30
50 H     -10.425162716677      -0.845513729450       1.186664552885     R=1.30
51 C      -7.094816170562      -4.570634409866       0.728833278107     R=2.00
52 H      -7.963653644824      -5.127684053339       1.106921052920     R=1.30
53 H      -7.133057562618      -4.617947125314      -0.370622327076     R=1.30
54 C      -0.345412005910       3.836908658685      -0.610403498362     R=2.00
55 H      -1.137527189676       3.762403310658      -1.370151127504     R=1.30
56 H      -0.605920266133       4.695359444323       0.025855789025     R=1.30
57 C       2.144422795677      -0.329419827318       0.817786668074     R=2.00
58 H       3.069031163154       0.261944885333       0.873357030778     R=1.30
59 H       2.155451923240      -1.069542842430       1.628249159826     R=1.30
60 C      -0.153595353681      -0.470899375682      -3.225304608378     R=2.00
61 H       0.750526680773      -0.028216713925      -2.775938071776     R=1.30
62 H      -0.083403543466      -1.559032956715      -3.089864140906     R=1.30
63 C      -3.815839193929       3.017663196453      -3.035654440221     R=2.00
64 O      -4.896514710408       3.463433396736       2.371969945890     R=1.72
65 O      -6.137766123605       2.973163418850       1.260874554123     R=1.72
66 H      -6.304080264696       2.064019732362       1.632585869207     R=1.30
67 H      -8.036312124582       1.146084719084       2.608603582121     R=1.30
68 S      -3.789526274000       4.228650319000       3.410728659000     R=2.16
69 C      -4.469851336000       5.813371763000       2.861473975000     R=2.00
70 C      -2.072945218000       4.434743350000       2.861818775000     R=2.00
71 H      -4.393574259000       5.884297334000       1.769239576000     R=1.30
72 H      -3.935704820000       6.637766248000       3.350038550000     R=1.30
73 H      -5.524529189000       5.820033230000       3.155834596000     R=1.30
74 H      -2.042777753000       4.600592575000       1.778783943000     R=1.30
75 H      -1.536949286000       3.511281982000       3.106774723000     R=1.30
76 H      -1.624129337000       5.281914334000       3.396372965000     R=1.30
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



SCANFREQ -1000 0

GEOMETRY
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

