AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -1.738218      0.423161      2.311582 
      2         C     -1.981597     -0.793295      2.829511 
      3         C     -2.192118     -0.928574      4.220111 
      4         C     -2.450343     -2.202077      4.731812 
      5         C     -2.514337     -3.342795      3.913855 
      6         C     -2.301200     -3.176714      2.541621 
      7         C     -2.022419     -1.920387      1.985556 
      8         H     -1.938780     -1.941895     -1.976582 
      9         H     -2.611106     -2.308862      5.809259 
     10         H     -2.337422     -4.048958      1.882076 
     11         H     -4.074473     -1.236134      0.853101 
     12        Hf     -1.939040      1.395525      0.579404 
     13         H     -0.769075     -0.649475     -1.595419 
     14         O     -2.124936      1.903666     -1.362135 
     15         N     -2.387588     -0.746830     -0.274698 
     16         O     -3.916316      1.593694      0.868878 
     17         C     -2.582566      1.370763     -2.515391 
     18         C     -2.489951     -0.018526     -2.721452 
     19         C     -2.995602     -0.574814     -3.900534 
     20         C     -3.599110      0.218050     -4.883531 
     21         C     -3.682384      1.598711     -4.649680 
     22         C     -3.190967      2.195849     -3.484464 
     23         C     -1.842971     -0.883970     -1.678743 
     24         H     -2.930089     -1.657507     -4.044052 
     25         H     -4.163910      2.236635     -5.397430 
     26         C     -4.822790      1.305326     -0.108648 
     27         C     -5.748205      2.283565     -0.523892 
     28         C     -6.622256      1.969661     -1.569812 
     29         C     -6.613376      0.719834     -2.206057 
     30         C     -5.707366     -0.241546     -1.747889 
     31         C     -4.805884      0.028920     -0.712840 
     32         H     -7.323128      2.737758     -1.911736 
     33         H     -5.674236     -1.221615     -2.231276 
     34         C     -3.868918     -1.043778     -0.211561 
     35         H     -4.050788     -1.982834     -0.761428 
     36         C     -1.650646     -1.798182      0.534146 
     37         H     -1.804103     -2.772633      0.040013 
     38         H     -0.583462     -1.537883      0.451791 
     39         H     -5.941702      3.554727      1.215562 
     40         H     -4.764316      4.123939      0.036782 
     41         O      0.282693      1.129952      0.077591 
     42         H     -1.142928      0.790693      4.999202 
     43         H     -2.932959     -5.457786      3.722589 
     44         H     -5.265609     -0.626935     -5.975812 
     45         H     -3.811720      4.174326     -4.075457 
     46         H     -6.505377      4.291807     -0.310876 
     47         H     -8.424724      1.034159     -3.357336 
     48         C     -2.120246      0.291297      5.096101 
     49         H     -2.875443      1.036839      4.801465 
     50         H     -2.276574      0.029513      6.150747 
     51         C     -2.784053     -4.703421      4.507357 
     52         H     -1.943784     -5.037281      5.137280 
     53         H     -3.680886     -4.693686      5.145526 
     54         C     -3.337743      3.668851     -3.223606 
     55         H     -3.957677      3.838561     -2.329284 
     56         H     -2.365007      4.146216     -3.030933 
     57         C     -4.196980     -0.397387     -6.124565 
     58         H     -4.127531      0.283154     -6.985504 
     59         H     -3.694479     -1.338745     -6.388805 
     60         C     -7.497364      0.445211     -3.396387 
     61         H     -6.975929      0.711311     -4.331240 
     62         H     -7.764945     -0.619039     -3.463915 
     63         C     -5.746471      3.635654      0.134838 
     64         O      0.851438      0.172708      1.072058 
     65         H      0.097470      2.303271      0.657978 
     66         O     -0.687613      3.056037      1.095519 
     67         C      2.266097      0.438274      1.313047 
     68         C      2.476731      1.856425      1.858869 
     69         C      3.066193      0.225359      0.030081 
     70         C      2.537796     -0.597757      2.407692 
     71         H      2.246388      2.607947      1.092016 
     72         H      3.527546      1.988772      2.151501 
     73         H      1.841597      2.043418      2.734116 
     74         H      2.776942      0.990191     -0.702126 
     75         H      2.858927     -0.765386     -0.396289 
     76         H      4.145153      0.319395      0.213746 
     77         C      3.642797     -1.457938      2.373777 
     78         C      1.642871     -0.690483      3.488586 
     79         C      1.847654     -1.620370      4.507849 
     80         C      3.858165     -2.379479      3.404889 
     81         C      2.961667     -2.466025      4.473413 
     82         H      4.347966     -1.417411      1.542958 
     83         H      4.728546     -3.038141      3.365666 
     84         H      3.127012     -3.192765      5.271447 
     85         H      1.128586     -1.690357      5.326940 
     86         H      0.762280     -0.047584      3.506241 
     87         C     -0.468238      4.464763      0.730246 
     88         C     -1.824450      5.162102      0.864231 
     89         C      0.018948      4.516542     -0.716774 
     90         C      0.533961      5.011417      1.748879 
     91         H     -2.542498      4.711451      0.162722 
     92         H     -1.728820      6.230042      0.626013 
     93         H     -2.215933      5.066468      1.885559 
     94         H     -0.726599      4.034156     -1.361103 
     95         H      0.973205      3.984037     -0.836313 
     96         H      0.152513      5.555036     -1.047318 
     97         C      1.697946      5.693333      1.375210 
     98         C      0.286083      4.804729      3.116086 
     99         C      1.176291      5.268171      4.083802 
    100         C      2.593962      6.160569      2.344490 
    101         C      2.337470      5.949883      3.700287 
    102         H      1.923443      5.865084      0.322207 
    103         H      3.498015      6.687838      2.033200 
    104         H      3.037970      6.311235      4.456122 
    105         H      0.968418      5.092670      5.141509 
    106         H     -0.602901      4.250034      3.421291 
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
  subend
  surf Esurf
end

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

xc
  GGA PBE
  dispersion GRIMME3
end


