AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -6.002383      1.283656      2.911468 
      2         C     -6.525960      0.048711      2.895838 
      3         C     -7.911718     -0.112076      2.649382 
      4         C     -8.443345     -1.403340      2.617166 
      5         C     -7.652927     -2.548777      2.818082 
      6         C     -6.287511     -2.362319      3.056874 
      7         C     -5.712442     -1.084139      3.104561 
      8         H     -1.747779     -1.226008      2.944309 
      9         H     -9.512941     -1.523089      2.415692 
     10         H     -5.642417     -3.234374      3.203813 
     11         H     -4.720328     -1.091920      0.948639 
     12        Hf     -4.301378      2.172763      2.219960 
     13         H     -2.034837      0.322403      3.772406 
     14         O     -2.357534      2.480658      1.789610 
     15         N     -3.479255     -0.149326      2.335739 
     16         O     -4.701761      1.594607      0.288540 
     17         C     -1.249231      1.807328      1.434183 
     18         C     -1.043445      0.484343      1.876867 
     19         C      0.108131     -0.202343      1.477548 
     20         C      1.066450      0.386920      0.644540 
     21         C      0.836929      1.702970      0.215606 
     22         C     -0.301037      2.425533      0.587913 
     23         C     -2.042373     -0.172258      2.789092 
     24         H      0.249007     -1.234574      1.813395 
     25         H      1.564551      2.181753     -0.447782 
     26         C     -3.766974      1.055094     -0.527687 
     27         C     -3.374754      1.728834     -1.707972 
     28         C     -2.381739      1.154970     -2.508674 
     29         C     -1.766602     -0.065645     -2.189294 
     30         C     -2.189231     -0.723882     -1.030256 
     31         C     -3.170564     -0.179659     -0.195870 
     32         H     -2.062257      1.692944     -3.407373 
     33         H     -1.717631     -1.668616     -0.744056 
     34         C     -3.641141     -0.896664      1.036945 
     35         H     -3.129459     -1.871684      1.130408 
     36         C     -4.248356     -0.905730      3.394391 
     37         H     -3.781395     -1.899107      3.521294 
     38         H     -4.106856     -0.344599      4.329717 
     39         H     -5.086955      2.943349     -2.223790 
     40         H     -3.892155      3.770449     -1.225945 
     41         H     -8.710651      1.799936      3.264914 
     42         H     -7.491114     -4.707627      2.825767 
     43         H      2.043671     -0.940647     -0.759714 
     44         H      0.280170      4.199898     -0.494787 
     45         H     -3.551702      3.480695     -2.955342 
     46         H     -0.555183     -1.698927     -2.942011 
     47         C     -8.753239      1.110851      2.406647 
     48         H     -8.373766      1.678487      1.542450 
     49         H     -9.801702      0.841556      2.222153 
     50         C     -8.264318     -3.928409      2.771782 
     51         H     -8.961148     -4.088831      3.610452 
     52         H     -8.837360     -4.082164      1.843943 
     53         C     -0.570619      3.814339      0.082961 
     54         H     -1.464683      3.822474     -0.559903 
     55         H     -0.788959      4.507900      0.908444 
     56         C      2.269447     -0.390284      0.169536 
     57         H      3.119316      0.274066     -0.044102 
     58         H      2.591868     -1.131094      0.915814 
     59         C     -0.628255     -0.604400     -3.019142 
     60         H     -0.738391     -0.340251     -4.081137 
     61         H      0.333184     -0.187372     -2.673861 
     62         C     -4.004091      3.050511     -2.051222 
     63         H     -3.338343      4.343126      7.096632 
     64         S     -4.068591      3.254320      5.099518 
     65         C     -5.600838      2.817443      5.945429 
     66         C     -2.956773      3.494741      6.514070 
     67         H     -5.403758      2.007373      6.658516 
     68         H     -6.279580      2.495169      5.145386 
     69         H     -5.978353      3.716691      6.448719 
     70         H     -1.969288      3.725800      6.098089 
     71         H     -2.934106      2.572597      7.109344 
     72         O     -3.549626      1.965106      4.428114 
     73         O     -4.672982      4.030166      3.282423 
     74         O     -5.244263      3.967021      1.635844 
     75         C     -5.889541      5.145333      1.115571 
     76         C     -6.625258      5.876888      2.244666 
     77         C     -6.905277      4.587361      0.106944 
     78         C     -4.815229      6.037383      0.487631 
     79         H     -7.334948      5.193630      2.730480 
     80         H     -7.171966      6.731481      1.823435 
     81         H     -5.910943      6.237427      2.993615 
     82         H     -7.587917      3.910229      0.635192 
     83         H     -6.399748      4.028056     -0.688352 
     84         H     -7.493560      5.402129     -0.335584 
     85         C     -4.977245      6.645207     -0.763971 
     86         C     -3.613616      6.242856      1.185392 
     87         C     -2.601108      7.034152      0.643225 
     88         C     -3.962445      7.440918     -1.307618 
     89         C     -2.770492      7.638228     -0.607474 
     90         H     -5.894313      6.496788     -1.335450 
     91         H     -4.105360      7.900027     -2.288359 
     92         H     -1.975615      8.252710     -1.035365 
     93         H     -1.667741      7.171692      1.194189 
     94         H     -3.469752      5.743495      2.145107 
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
    Hf 2.108
    N 1.83
    O 1.72
    S 2.16
  subend
  surf Esurf
end

tsrc
  dist 72 73 +1.0
  dist 64 72 -1.0
end

xc
  GGA PBE
  dispersion GRIMME3
end


