AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -2.031913      0.403458      2.595199 
      2         C     -2.437765     -0.751091      3.133080 
      3         C     -2.831421     -0.772491      4.494422 
      4         C     -3.256584     -1.981034      5.048462 
      5         C     -3.315734     -3.171722      4.302642 
      6         C     -2.926408     -3.120202      2.960109 
      7         C     -2.476373     -1.933784      2.364941 
      8         H     -2.053119     -2.123017     -1.610815 
      9         H     -3.558606     -1.995230      6.100678 
     10         H     -2.962532     -4.030701      2.354116 
     11         H     -4.358678     -1.207146      0.996022 
     12        Ti     -2.009328      1.306380      0.922761 
     13         H     -0.783739     -0.993475     -1.069941 
     14         O     -1.882746      1.710147     -0.909034 
     15         N     -2.532918     -0.880572      0.051145 
     16         O     -3.902271      1.557727      0.955482 
     17         C     -2.192812      1.253610     -2.132381 
     18         C     -2.247109     -0.134317     -2.369557 
     19         C     -2.626760     -0.598950     -3.630796 
     20         C     -2.944907      0.282862     -4.671849 
     21         C     -2.856464      1.659273     -4.415415 
     22         C     -2.490460      2.170047     -3.165666 
     23         C     -1.862934     -1.086855     -1.273302 
     24         H     -2.690960     -1.678589     -3.798251 
     25         H     -3.097609      2.366018     -5.215968 
     26         C     -4.693328      1.341128     -0.120889 
     27         C     -5.414373      2.415613     -0.685491 
     28         C     -6.202549      2.168886     -1.813139 
     29         C     -6.296758      0.896721     -2.399143 
     30         C     -5.583288     -0.151354     -1.808141 
     31         C     -4.779501      0.050253     -0.681833 
     32         H     -6.743957      3.006178     -2.265402 
     33         H     -5.622522     -1.148678     -2.256052 
     34         C     -4.016290     -1.079506     -0.042869 
     35         H     -4.219432     -2.024391     -0.580387 
     36         C     -1.960620     -1.933260      0.953268 
     37         H     -2.138186     -2.928285      0.503533 
     38         H     -0.874094     -1.756208      0.954905 
     39         H     -5.552140      3.800954      0.970365 
     40         H     -4.204095      4.097805     -0.121454 
     41         S      0.995508      1.040016      1.845089 
     42         H     -1.750576      0.904443      5.316963 
     43         H     -3.829069     -5.272017      4.201564 
     44         H     -4.520956     -0.380243     -5.996838 
     45         H     -2.436089      4.227792     -3.814620 
     46         H     -5.864021      4.526916     -0.635004 
     47         H     -7.947822      1.347545     -3.733989 
     48         C     -2.776291      0.503782      5.286444 
     49         H     -3.391833      1.283984      4.812622 
     50         H     -3.125761      0.346769      6.315381 
     51         C     -3.782011     -4.458102      4.938339 
     52         H     -3.103802     -4.774836      5.747116 
     53         H     -4.782508     -4.345189      5.384427 
     54         C     -2.457019      3.646181     -2.883220 
     55         H     -3.350649      3.944593     -2.312553 
     56         H     -1.595010      3.920806     -2.259415 
     57         C     -3.427755     -0.231394     -6.005493 
     58         H     -3.202141      0.475919     -6.816441 
     59         H     -2.970321     -1.199793     -6.255091 
     60         C     -7.071225      0.685918     -3.676496 
     61         H     -6.437189      0.903103     -4.552884 
     62         H     -7.416372     -0.353463     -3.772937 
     63         C     -5.260533      3.787673     -0.091431 
     64         C      2.318935     -0.198636      1.848530 
     65         C      1.897532      2.398340      1.054423 
     66         H      2.363051      2.029509      0.131978 
     67         H      2.644544      2.780384      1.762930 
     68         H      1.134613      3.157487      0.842685 
     69         H      2.666915     -0.355879      0.820088 
     70         H      1.892455     -1.118719      2.265961 
     71         H      3.127347      0.170136      2.493813 
     72         O      0.042275      0.527376      0.722310 
     73         O     -1.308179      2.886779      1.737310 
     74         O     -1.173126      3.990934      0.767000 
     75         C     -1.207372      5.260873      1.505240 
     76         C     -0.000388      5.358173      2.448749 
     77         C     -2.512695      5.366536      2.289389 
     78         C     -1.087023      6.255311      0.349878 
     79         H     -0.030081      4.527685      3.167067 
     80         H     -0.029589      6.308420      2.999603 
     81         H      0.942786      5.315286      1.888727 
     82         H     -2.566551      4.524049      2.989458 
     83         H     -3.381541      5.313701      1.621861 
     84         H     -2.550792      6.303582      2.861006 
     85         C     -1.984821      7.317096      0.179703 
     86         C     -0.047251      6.101067     -0.583871 
     87         C      0.086660      6.978885     -1.660174 
     88         C     -1.844405      8.207069     -0.890651 
     89         C     -0.811867      8.039604     -1.816572 
     90         H     -2.803867      7.460711      0.884648 
     91         H     -2.551880      9.031513     -1.002289 
     92         H     -0.707796      8.729849     -2.656404 
     93         H      0.893957      6.833777     -2.381136 
     94         H      0.653104      5.271487     -0.476986 
end

basis
  core Small
  type TZ2P
end

charge 0 0

geometry
  step trustradius=0.05
end

relativistic Scalar ZORA

solvation
  C-Mat POT
  CSMRSP
  Charged method=CONJ
  SCF VAR ALL
  Solv name=Chloroform cav0=0.0 cav1=0.0067639
  radii
    C 2.0
    H 1.3
    N 1.83
    O 1.72
    S 2.16
    Ti 1.992
  subend
  surf Esurf
end

xc
  GGA PBE
  dispersion GRIMME3
end


