AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -1.683660      0.267711      2.576203 
      2         C     -2.147740     -0.851439      3.162923 
      3         C     -2.499692     -0.819350      4.530883 
      4         C     -2.986029     -1.994083      5.109661 
      5         C     -3.139092     -3.187371      4.381843 
      6         C     -2.791362     -3.179763      3.026481 
      7         C     -2.288924     -2.028076      2.406766 
      8         H     -2.057122     -2.193719     -1.584869 
      9         H     -3.263925     -1.977117      6.168181 
     10         H     -2.905748     -4.091600      2.432703 
     11         H     -4.229889     -1.273539      1.119298 
     12        Ti     -1.982059      1.230444      0.984622 
     13         H     -0.726639     -1.136963     -1.078273 
     14         O     -1.867749      1.643257     -0.841370 
     15         N     -2.433486     -0.958313      0.107000 
     16         O     -3.847234      1.465415      1.134302 
     17         C     -2.149649      1.188392     -2.078322 
     18         C     -2.192097     -0.195203     -2.325222 
     19         C     -2.537527     -0.645728     -3.602431 
     20         C     -2.828759      0.246758     -4.641049 
     21         C     -2.761361      1.621891     -4.367296 
     22         C     -2.432256      2.117536     -3.102554 
     23         C     -1.816541     -1.169810     -1.244195 
     24         H     -2.587809     -1.722938     -3.786446 
     25         H     -2.984981      2.336988     -5.164996 
     26         C     -4.637409      1.266211      0.037764 
     27         C     -5.358539      2.346327     -0.510376 
     28         C     -6.123540      2.112232     -1.657499 
     29         C     -6.194373      0.852253     -2.271411 
     30         C     -5.483310     -0.201536     -1.689354 
     31         C     -4.697388     -0.014369     -0.547922 
     32         H     -6.667410      2.951855     -2.101272 
     33         H     -5.506090     -1.190124     -2.156024 
     34         C     -3.922973     -1.149316      0.069307 
     35         H     -4.148634     -2.092694     -0.460417 
     36         C     -1.833963     -2.033951      0.976826 
     37         H     -2.053095     -3.018931      0.526015 
     38         H     -0.743296     -1.882473      0.927382 
     39         H     -5.624717      3.712822      1.146582 
     40         H     -4.193903      4.027183      0.168891 
     41         S      0.734942      0.707731      0.571777 
     42         H     -1.295912      0.785242      5.328152 
     43         H     -3.904507     -5.211730      4.316116 
     44         H     -4.353352     -0.281131     -6.081704 
     45         H     -2.480480      4.185573     -3.712767 
     46         H     -5.811123      4.453803     -0.466260 
     47         H     -7.814304      1.327985     -3.634468 
     48         C     -2.348839      0.463281      5.300935 
     49         H     -2.903182      1.281868      4.815583 
     50         H     -2.707598      0.349001      6.332140 
     51         C     -3.651971     -4.437538      5.053623 
     52         H     -2.897328     -4.860661      5.736428 
     53         H     -4.549827     -4.229242      5.654949 
     54         C     -2.412232      3.588281     -2.794329 
     55         H     -3.259099      3.851954     -2.141300 
     56         H     -1.503576      3.870173     -2.242718 
     57         C     -3.253761     -0.253786     -5.998390 
     58         H     -2.884341      0.397954     -6.803571 
     59         H     -2.886128     -1.272829     -6.183751 
     60         C     -6.943575      0.660340     -3.566325 
     61         H     -6.287698      0.884338     -4.424452 
     62         H     -7.290911     -0.375994     -3.682240 
     63         C     -5.246900      3.710542      0.112298 
     64         C      1.653223      1.397965      1.965461 
     65         C      1.247213      1.871737     -0.719781 
     66         H      2.342371      1.892945     -0.772824 
     67         H      0.822413      2.850879     -0.459588 
     68         H      0.802644      1.512729     -1.655298 
     69         H      2.723187      1.334116      1.728292 
     70         H      1.385403      0.794408      2.840127 
     71         H      1.268392      2.419626      2.037768 
     72         O      1.316247     -0.657594      0.248526 
     73         O     -1.202324      2.788161      1.734240 
     74         O     -1.455396      4.014977      0.960608 
     75         C     -1.144527      5.150462      1.814548 
     76         C     -1.379980      6.321106      0.846510 
     77         C      0.318367      5.085207      2.262741 
     78         C     -2.102587      5.245218      3.005705 
     79         H     -0.702852      6.244197     -0.015649 
     80         H     -1.188087      7.267886      1.367582 
     81         H     -2.419777      6.320466      0.493333 
     82         H      0.970183      4.952826      1.387570 
     83         H      0.461354      4.251048      2.959740 
     84         H      0.613708      6.012135      2.770704 
     85         C     -1.896763      6.221272      3.994423 
     86         C     -3.214176      4.399485      3.123082 
     87         C     -4.089609      4.519602      4.206059 
     88         C     -2.774762      6.346129      5.074680 
     89         C     -3.875229      5.491173      5.187522 
     90         H     -1.045343      6.901948      3.925281 
     91         H     -2.595576      7.114407      5.829819 
     92         H     -4.558847      5.583066      6.034233 
     93         H     -4.945218      3.844260      4.281175 
     94         H     -3.394365      3.635014      2.370839 
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


