<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:a="http://www.iochem-bd.org/dictionary/adf/" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">AMS</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">2024.102</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string">r122055</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2024-06-07</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:date">2026-05-11T16:01:20.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string" id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBE0                                    == Not Default ==</scalar>
               </parameter>
            </parameterList>
            <molecule id="geometry">
               <atomArray>
                  <atom elementType="At" id="a1" x3="-0.850115" y3="0.000000" z3="0.000000"/>
                  <atom elementType="H" id="a2" x3="0.850115" y3="0.000000" z3="0.000000"/>
               </atomArray>
               <formula concise="HAt"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">211.007825</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/At.H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2/rA:2nAt0H0/rB:;/rC:-.8501,0,0;.8501,0,0;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters2">
                  <list cmlx:templateRef="scf"/>
                  <list cmlx:templateRef="spin">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf"/>
                  <list cmlx:templateRef="spin">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
            </module>
            <module cmlx:templateRef="input.file" dictRef="cc:inputFile">
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Symmetry</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  SymmetrizeTolerance 0.001</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">System</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  Atoms</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine"> At                -1.00000000    0.00000000    0.00000000</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine"> H                  1.00000000    0.00000000    0.00000000</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  Charge 0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine"> </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">task GeometryOptimization</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">GeometryOptimization</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  Convergence</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Quality VeryGood </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine"> </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Engine ADF</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  Relativity</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">     Level Scalar</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  SpinPolarization 0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  AddDiffuseFit True</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  Basis</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    PerAtomType</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">      Symbol At</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">      Type QZ4P</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Type TZ2P</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Core none</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  XC</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Hybrid PBE0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  Dependency</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    bas 4e-3</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  Integration</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    accint 7</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  Save TAPE10 TAPE21</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  SCF</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    converge 1e-7 1e-7</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    iterations 1000</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  Symmetry Nosym</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">EndEngine</scalar>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="adf">
               <module cmlx:templateRef="adf.runtype">
                  <module cmlx:templateRef="symmetry">
                     <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="scf">
                  <scalar dataType="xsd:string" dictRef="cc:scfConverged">SCF CONVERGED</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <molecule id="finalization">
               <atomArray>
                  <atom elementType="At" id="a1" x3="-0.850115" y3="0.000000" z3="0.000000"/>
                  <atom elementType="H" id="a2" x3="0.850115" y3="0.000000" z3="0.000000"/>
               </atomArray>
               <formula concise="HAt"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">211.007825</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/At.H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2/rA:2nAt0H0/rB:;/rC:-.8501,0,0;.8501,0,0;</scalar>
</formula>
</molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>998.24597000</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>123.07114700</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>1122.03786016</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="2">At H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="2">0.33442735 -0.33442735</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="2">-0.00631218 0.00631218</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="2">-0.05467431 0.05467431</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-3.753900</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:kinener" units="nonsi:electronvolt">4.802932</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:coulombener" units="nonsi:electronvolt">-1.746206</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:xcener" units="nonsi:electronvolt">-5.208119</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:dispener" units="nonsi:electronvolt">0.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-5.905292</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="2">At H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="2">0.17253713 -0.17253713</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.01998124 0.00000005 -0.00000005</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">0.000000</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.39123634 -0.00000008 0.00000006 -1.69561813 0.00000001 -1.69561821</array>
               </module>
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="200">2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                     <array dataType="xsd:double" dictRef="cc:energy" size="200" units="nonsi:electronvolt">-95884.954952 -17422.910082 -14807.924445 -14807.897599 -14807.897599 -4271.119364 -3527.241969 -3527.166738 -3527.166738 -2805.762217 -2805.748244 -2805.748244 -2805.695904 -2805.695904 -1016.754269 -772.445117 -772.290649 -772.290649 -500.375556 -500.337452 -500.337452 -500.216529 -500.216528 -201.998468 -201.978636 -201.978636 -201.919955 -201.919954 -201.822560 -201.822560 -193.037354 -122.206879 -121.899476 -121.899476 -42.460150 -42.291045 -42.291045 -41.997527 -41.997500 -21.527615 -11.108207 -7.516960 -7.516960 -1.236427 0.277110 1.339583 1.636016 1.636017 2.838453 2.838454 3.329261 3.329442 4.195845 4.603849 5.323672 5.323673 5.562351 5.582814 5.583154 5.722543 5.722543 8.849153 9.630414 9.630415 10.509718 14.155331 14.155332 15.293246 15.293308 15.543560 15.543560 16.198274 16.198432 16.513677 16.513677 17.568015 19.408074 21.232099 27.080260 27.080260 31.065484 32.555466 32.555467 43.700526 45.091125 45.091353 45.529130 45.529131 46.867783 46.867783 49.658079 54.198123 54.198123 54.451361 54.451476 56.915731 59.722149 75.245325 75.245763 82.966542 88.611770 88.611770 91.510766 93.530171 93.530171 118.060893 146.839650 164.301910 164.301993 164.508450 164.508450 172.643523 183.455794 183.455794 183.561343 183.561458 184.528477 184.528477 198.011193 247.900880 247.900880 248.114073 351.010828 472.185195 472.185253 472.449285 472.449285 484.875904 665.816602 665.816602 666.163610 791.458044 791.458044 791.626017 791.626053 792.949149 792.949149 801.017653 846.020696 1358.685089 1358.685113 1359.156644 1359.156644 1377.285554 1816.514744 1816.514745 1817.341940 2058.580004 3976.799445 3976.799456 3977.509310 3977.509310 3986.009706 3986.009706 3986.378547 3986.378557 3988.905788 3988.572268 3988.572268 4014.269720 4963.472791 4963.472795 4964.858247 4980.517052 12172.904425 13117.086689 13117.086694 13118.563302 13118.563302 13165.488346 13896.636288 13896.636306 13898.829579 30947.050367 39267.634432 39267.634489 39270.677277 60181.471851 60181.471853 60184.126857 60184.126857 60265.046071 82025.140736 113879.210875 113879.210941 113883.504484 214300.083699 341326.780243 341326.780276 341331.507934 514237.420292 973951.771013 973951.771018 973953.818272 1144391.429407 2779521.010552 2638150.540432 2638150.540432 2638150.822272 9534086.686705</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="200">A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A</array>
                  </list>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-0.21701537</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:electronvolt">-5.905292</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
               <module cmlx:templateRef="fit.test">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00032521479444</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00035328861563</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00036673693438</scalar>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="2">At H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="2">0.1725 -0.1725</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="2">11.8835 1.0872</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="2">28.9352 0.0814</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="2">29.9985 0.0039</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="2">14.0104 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population"/>
            </module>
         </module>
      </module>
   </module>
</module>
