AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -1.765106      0.566580      2.090584 
      2         C     -2.005225     -0.582440      2.735988 
      3         C     -2.194720     -0.561121      4.136948 
      4         C     -2.437145     -1.771805      4.787979 
      5         C     -2.504414     -2.995847      4.100229 
      6         C     -2.318774     -2.981346      2.713454 
      7         C     -2.057274     -1.793490      2.019749 
      8         H     -1.949389     -2.083265     -1.934790 
      9         H     -2.582430     -1.760776      5.872740 
     10         H     -2.362227     -3.920197      2.153706 
     11         H     -4.114828     -1.226761      0.811604 
     12        Ti     -1.971544      1.319136      0.389301 
     13         H     -0.778207     -0.772585     -1.605424 
     14         O     -2.163023      1.748561     -1.446970 
     15         N     -2.410083     -0.795533     -0.306765 
     16         O     -3.821615      1.576390      0.705158 
     17         C     -2.590941      1.198627     -2.599374 
     18         C     -2.484979     -0.193541     -2.772782 
     19         C     -2.971325     -0.780514     -3.942859 
     20         C     -3.562145     -0.011243     -4.953282 
     21         C     -3.650572      1.374796     -4.755728 
     22         C     -3.182651      2.002757     -3.597019 
     23         C     -1.849833     -1.012109     -1.689433 
     24         H     -2.899063     -1.865760     -4.060601 
     25         H     -4.118802      1.993090     -5.527815 
     26         C     -4.773807      1.295404     -0.221998 
     27         C     -5.714458      2.273709     -0.602662 
     28         C     -6.628926      1.950285     -1.611322 
     29         C     -6.648159      0.694415     -2.235782 
     30         C     -5.743098     -0.274616     -1.788859 
     31         C     -4.806993      0.003472     -0.789258 
     32         H     -7.343473      2.715816     -1.929837 
     33         H     -5.744561     -1.266163     -2.249598 
     34         C     -3.892134     -1.068828     -0.255470 
     35         H     -4.083035     -2.019855     -0.781423 
     36         C     -1.710675     -1.814482      0.559927 
     37         H     -1.923961     -2.816117      0.148548 
     38         H     -0.635550     -1.613334      0.442079 
     39         H     -5.782588      3.527676      1.154478 
     40         H     -4.763405      4.159391     -0.133835 
     41         O      0.149999      0.961667     -0.054411 
     42         H     -1.120467      1.209289      4.742521 
     43         H     -2.958837     -5.112060      4.153680 
     44         H     -5.206808     -0.893147     -6.046186 
     45         H     -3.767950      3.966615     -4.263756 
     46         H     -6.536766      4.242959     -0.298835 
     47         H     -8.494387      1.007824     -3.330464 
     48         C     -2.114270      0.749746      4.867945 
     49         H     -2.839623      1.472191      4.463034 
     50         H     -2.304761      0.616688      5.940752 
     51         C     -2.746840     -4.285038      4.845227 
     52         H     -1.866533     -4.568301      5.444761 
     53         H     -3.594541     -4.193443      5.541112 
     54         C     -3.344365      3.480103     -3.375317 
     55         H     -4.019440      3.664570     -2.524830 
     56         H     -2.385571      3.962707     -3.134003 
     57         C     -4.138756     -0.657464     -6.188152 
     58         H     -4.065551      0.006315     -7.061591 
     59         H     -3.625092     -1.599673     -6.426564 
     60         C     -7.571461      0.413960     -3.394070 
     61         H     -7.079622      0.669365     -4.347775 
     62         H     -7.845498     -0.649674     -3.443552 
     63         C     -5.704606      3.623697      0.060598 
     64         O      0.754862      0.022074      0.923085 
     65         H     -0.010873      2.187429      0.498041 
     66         O     -0.774303      2.943877      0.846603 
     67         C      2.164352      0.326803      1.135681 
     68         C      2.353295      1.762705      1.647271 
     69         C      2.940413      0.099083     -0.160095 
     70         C      2.495543     -0.666204      2.252821 
     71         H      2.152643      2.492665      0.851678 
     72         H      3.390052      1.903526      1.981948 
     73         H      1.680325      1.965672      2.490443 
     74         H      2.505121      0.739759     -0.937867 
     75         H      2.862976     -0.948110     -0.482068 
     76         H      4.000937      0.363451     -0.047175 
     77         C      3.670329     -1.429904      2.249603 
     78         C      1.601268     -0.808163      3.328171 
     79         C      1.868749     -1.701205      4.366382 
     80         C      3.948477     -2.312008      3.299977 
     81         C      3.047328     -2.455291      4.358845 
     82         H      4.380525     -1.342465      1.426267 
     83         H      4.871199     -2.895899      3.283800 
     84         H      3.260362     -3.153567      5.170995 
     85         H      1.148230     -1.812547      5.179713 
     86         H      0.675645     -0.233214      3.330148 
     87         C     -0.602353      4.298649      0.328509 
     88         C     -2.001212      4.894540      0.145600 
     89         C      0.138088      4.213454     -1.009928 
     90         C      0.164771      5.094463      1.388342 
     91         H     -2.547733      4.322357     -0.616202 
     92         H     -1.929254      5.941592     -0.177886 
     93         H     -2.555608      4.858530      1.093244 
     94         H     -0.399208      3.520847     -1.670244 
     95         H      1.164560      3.847535     -0.869612 
     96         H      0.182816      5.194611     -1.499774 
     97         C      0.900252      6.238193      1.044218 
     98         C      0.093624      4.723704      2.739395 
     99         C      0.743031      5.475604      3.721579 
    100         C      1.551710      6.991176      2.025791 
    101         C      1.475699      6.613432      3.369360 
    102         H      0.972548      6.553825      0.002150 
    103         H      2.122004      7.876430      1.736490 
    104         H      1.985462      7.200695      4.135938 
    105         H      0.677794      5.169836      4.768232 
    106         H     -0.467244      3.829149      3.013204 
end

basis
  core Small
  type TZ2P
end

charge 0 0

geometry
  step trustradius=0.05
  transitionstate mode 1
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
    Ti 1.992
  subend
  surf Esurf
end

tsrc
  dist 65 66 -1.0
  dist 41 65 +1.0
end

xc
  GGA PBE
  dispersion GRIMME3
end


