AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -5.891735      1.534898      1.668424 
      2         C     -6.487312      0.350870      1.905945 
      3         C     -7.893588      0.241765      1.789091 
      4         C     -8.482029     -0.999860      2.043704 
      5         C     -7.730993     -2.134870      2.396909 
      6         C     -6.340770     -2.001221      2.477445 
      7         C     -5.710471     -0.772948      2.236318 
      8         H     -1.846438     -1.278059      1.259139 
      9         H     -9.569874     -1.088153      1.954443 
     10         H     -5.728228     -2.871512      2.732321 
     11         H     -5.064483     -0.464487     -0.138209 
     12        Hf     -4.170056      2.408541      1.055007 
     13         H     -1.904451     -0.008194      2.503751 
     14         O     -2.214585      2.575203      1.590905 
     15         N     -3.519860      0.039810      1.181465 
     16         O     -4.136767      2.165302     -0.960905 
     17         C     -1.221573      2.047828      0.800603 
     18         C     -1.110289      0.655525      0.648982 
     19         C     -0.103415      0.127207     -0.162712 
     20         C      0.792008      0.960564     -0.842720 
     21         C      0.664815      2.348066     -0.669354 
     22         C     -0.324954      2.913858      0.141758 
     23         C     -2.055876     -0.207894      1.430622 
     24         H     -0.035814     -0.957128     -0.288878 
     25         H      1.353933      3.017867     -1.193645 
     26         C     -3.440866      1.267257     -1.711906 
     27         C     -2.802824      1.737579     -2.885004 
     28         C     -2.101176      0.831228     -3.682458 
     29         C     -2.008635     -0.531478     -3.362555 
     30         C     -2.630073     -0.967257     -2.189949 
     31         C     -3.334619     -0.092455     -1.351734 
     32         H     -1.598935      1.204287     -4.580783 
     33         H     -2.543974     -2.018249     -1.897420 
     34         C     -3.974069     -0.613902     -0.095409 
     35         H     -3.791367     -1.700226     -0.014396 
     36         C     -4.224015     -0.618041      2.350493 
     37         H     -3.768614     -1.610817      2.509657 
     38         H     -3.981556      0.006000      3.230592 
     39         H     -3.915988      3.535974     -3.294364 
     40         H     -2.406754      3.801489     -2.414202 
     41         H     -8.542567      2.279932      2.072993 
     42         H     -7.679755     -4.258957      2.813462 
     43         H      1.376985      0.229439     -2.789183 
     44         H      0.264127      4.949665     -0.278461 
     45         H     -2.358556      3.421835     -4.161484 
     46         H     -0.972392     -2.399228     -3.706736 
     47         C     -8.693918      1.442143      1.372949 
     48         H     -8.360296      1.824902      0.399173 
     49         H     -9.766176      1.210544      1.325020 
     50         C     -8.413435     -3.453291      2.671389 
     51         H     -9.036115     -3.402363      3.579211 
     52         H     -9.077413     -3.741105      1.841212 
     53         C     -0.473598      4.400769      0.321555 
     54         H     -1.486939      4.726580      0.036369 
     55         H     -0.356589      4.684150      1.379610 
     56         C      1.816229      0.385043     -1.789234 
     57         H      2.679452      1.056097     -1.906144 
     58         H      2.183712     -0.591072     -1.439546 
     59         C     -1.256593     -1.489027     -4.253600 
     60         H     -1.867271     -1.797257     -5.118419 
     61         H     -0.339517     -1.027719     -4.649912 
     62         C     -2.869180      3.202239     -3.214324 
     63         H     -4.566286      5.422576      4.538079 
     64         S     -4.492431      3.051950      4.245801 
     65         C     -6.285244      3.067032      4.553500 
     66         C     -4.034189      4.615208      5.055803 
     67         H     -6.454308      3.099344      5.636963 
     68         H     -6.680139      2.146446      4.108028 
     69         H     -6.709651      3.933572      4.032717 
     70         H     -2.952216      4.727940      4.921678 
     71         H     -4.301949      4.548168      6.117965 
     72         O     -3.895723      1.906597      5.066349 
     73         O     -4.604566      3.998839      2.197591 
     74         O     -4.812639      4.315072      0.505595 
     75         C     -5.271697      5.672972      0.101579 
     76         C     -4.392986      5.914121     -1.135684 
     77         C     -5.131697      6.773826      1.120376 
     78         C     -6.714506      5.379080     -0.403305 
     79         H     -3.356022      6.065953     -0.820816 
     80         H     -4.744665      6.805952     -1.667931 
     81         H     -4.476376      5.061264     -1.811469 
     82         H     -4.082933      6.889128      1.404857 
     83         H     -5.748389      6.594176      2.003200 
     84         H     -5.463888      7.699197      0.640952 
     85         C     -7.767652      6.276491     -0.193726 
     86         C     -7.004563      4.150213     -1.022599 
     87         C     -8.305430      3.835310     -1.410550 
     88         C     -9.073759      5.965623     -0.592012 
     89         C     -9.348961      4.743769     -1.203737 
     90         H     -7.566613      7.232826      0.295961 
     91         H     -9.873035      6.691512     -0.411386 
     92         H    -10.371609      4.494364     -1.504108 
     93         H     -8.503665      2.862192     -1.870865 
     94         H     -6.209684      3.410221     -1.139314 
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


