AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -2.279232      0.348189      2.581653 
      2         C     -2.901844     -0.732681      3.072616 
      3         C     -3.545613     -0.632656      4.331223 
      4         C     -4.192531     -1.758666      4.843864 
      5         C     -4.227169     -2.985724      4.157583 
      6         C     -3.588367     -3.055384      2.915273 
      7         C     -2.922004     -1.951733      2.364465 
      8         H     -1.857527     -2.379571     -1.472602 
      9         H     -4.694662     -1.676227      5.813363 
     10         H     -3.604927     -3.993761      2.352607 
     11         H     -4.556008     -1.439250      0.689482 
     12        Ti     -2.193198      1.187922      0.837153 
     13         H     -0.730654     -1.140939     -0.851174 
     14         O     -1.891746      1.508596     -1.013765 
     15         N     -2.622923     -1.061443      0.017631 
     16         O     -4.072935      1.319480      0.735488 
     17         C     -2.106711      0.948605     -2.214173 
     18         C     -2.077764     -0.451163     -2.371516 
     19         C     -2.344333     -1.007338     -3.626030 
     20         C     -2.643744     -0.206629     -4.735121 
     21         C     -2.655668      1.185345     -4.554652 
     22         C     -2.394974      1.783511     -3.319165 
     23         C     -1.766686     -1.315483     -1.183973 
     24         H     -2.338910     -2.096638     -3.732128 
     25         H     -2.894416      1.830431     -5.406401 
     26         C     -4.773351      1.122712     -0.411926 
     27         C     -5.468467      2.193814     -1.009249 
     28         C     -6.137757      1.952440     -2.214282 
     29         C     -6.141042      0.693692     -2.834060 
     30         C     -5.466016     -0.354204     -2.197700 
     31         C     -4.777827     -0.158310     -0.997557 
     32         H     -6.656385      2.786291     -2.698283 
     33         H     -5.439542     -1.342388     -2.665656 
     34         C     -4.074589     -1.285669     -0.288651 
     35         H     -4.182741     -2.222581     -0.865314 
     36         C     -2.198410     -2.060134      1.052025 
     37         H     -2.327382     -3.081291      0.646374 
     38         H     -1.118567     -1.903126      1.199306 
     39         H     -5.993898      3.549037      0.591934 
     40         H     -4.409302      3.838474     -0.103492 
     41         S      0.534609      0.123591      2.213995 
     42         H     -2.481143      0.964015      5.321038 
     43         H     -4.945190     -5.024740      4.043988 
     44         H     -4.098868     -0.930726     -6.163486 
     45         H     -2.617949      3.794431     -4.068920 
     46         H     -5.881627      4.311254     -1.018006 
     47         H     -7.613325      1.191329     -4.347964 
     48         C     -3.514172      0.682943      5.058939 
     49         H     -3.894744      1.491138      4.415336 
     50         H     -4.110101      0.642935      5.980072 
     51         C     -4.930359     -4.182624      4.749729 
     52         H     -4.431540     -4.524876      5.670742 
     53         H     -5.971717     -3.945040      5.017680 
     54         C     -2.459371      3.271198     -3.116444 
     55         H     -3.284779      3.525109     -2.432895 
     56         H     -1.540440      3.650656     -2.644638 
     57         C     -3.005638     -0.818545     -6.065853 
     58         H     -2.668422     -0.191414     -6.903934 
     59         H     -2.563088     -1.817933     -6.184165 
     60         C     -6.778538      0.494334     -4.186325 
     61         H     -6.041706      0.669097     -4.988549 
     62         H     -7.155964     -0.531086     -4.309019 
     63         C     -5.439626      3.550578     -0.360490 
     64         C      2.275418     -0.048919      1.751824 
     65         C      0.677159      1.578843      3.277619 
     66         H      1.195795      2.379570      2.736500 
     67         H      1.223063      1.273918      4.180002 
     68         H     -0.347326      1.880852      3.518516 
     69         H      2.628692      0.889318      1.306811 
     70         H      2.333709     -0.874568      1.032601 
     71         H      2.837467     -0.299860      2.661251 
     72         O     -0.111288      0.626223      0.876832 
     73         O     -1.685343      2.899187      1.468572 
     74         O     -2.783867      3.723305      1.991567 
     75         C     -2.238166      5.046114      2.245559 
     76         C     -3.482228      5.813921      2.719264 
     77         C     -1.699864      5.644801      0.946048 
     78         C     -1.208877      4.957953      3.375323 
     79         H     -4.238236      5.836491      1.922027 
     80         H     -3.196425      6.843985      2.971340 
     81         H     -3.915452      5.342994      3.611725 
     82         H     -2.485643      5.590886      0.180462 
     83         H     -0.830890      5.079283      0.589713 
     84         H     -1.419631      6.698069      1.082108 
     85         C      0.011978      5.643249      3.349129 
     86         C     -1.506422      4.164190      4.494974 
     87         C     -0.612430      4.059738      5.560318 
     88         C      0.913578      5.540051      4.415920 
     89         C      0.605606      4.749414      5.525376 
     90         H      0.276505      6.261852      2.490540 
     91         H      1.861779      6.080811      4.375195 
     92         H      1.309623      4.667742      6.356169 
     93         H     -0.861254      3.430339      6.417926 
     94         H     -2.439798      3.599064      4.507499 
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


