<?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:title">
                  <scalar dataType="xsd:string">Ag and Au</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">2024.101</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string">r121099</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2024-04-19</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:date">2024-06-25T13:58:22.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">SINGLE POINT</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string" id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">TPSSh                                   == Not Default ==</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="geometry">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.255295"
                        y3="-0.000000"
                        z3="0.000000"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.000000"
                        y3="0.000000"
                        z3="0.000000"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.627648"
                        y3="1.087117"
                        z3="0.000000"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.627648"
                        y3="-1.087117"
                        z3="0.000000"/>
               </atomArray>
               <formula concise="NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">61.987816</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/N.3O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;1;3;4/rA:4nO0N0O0O0/rB:;;;/rC:1.2553,0,0;;-.6276,1.0871,0;-.6276,-1.0871,0;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters2">
                  <list cmlx:templateRef="scf">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <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="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">46.70000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">3.04000</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoArea">233.05855062</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">299.98038808</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">DMSO</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="N" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Nitrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="135" startLine="134"/>
                  <list cmlx:templateRef="spin" endLine="139" startLine="137">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="158" startLine="141">
                     <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">System</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">GeometryFile no3.xyz </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Charge -1</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">end</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Task SinglePoint</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Engine ADF</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  title Ag and Au</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  basis</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    type TZP</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">   MetaHybrid TPSSh</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">   Dispersion Grimme4</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  end</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">    formalism ZORA</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  end</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  Solvation</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">   solv name=dmso</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">  end</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">D(3H)</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:charge">-1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <molecule id="finalization">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.255295"
                        y3="-0.000000"
                        z3="0.000000"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.000000"
                        y3="0.000000"
                        z3="0.000000"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.627648"
                        y3="1.087117"
                        z3="0.000000"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.627648"
                        y3="-1.087117"
                        z3="0.000000"/>
               </atomArray>
               <formula concise="NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">61.987816</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/N.3O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;1;3;4/rA:4nO0N0O0O0/rB:;;;/rC:1.2553,0,0;;-.6276,1.0871,0;-.6276,-1.0871,0;</scalar>
               </formula>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>6.05283800</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>0.42490100</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>6.61498189</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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="4">-0.46201621 0.38578239 -0.46188309 -0.46188309</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="4">-0.55088435 0.65086503 -0.54999034 -0.54999034</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="4">-0.66055269 0.75382737 -0.54663734 -0.54663734</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-28.147806</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">32.095088</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">3.502795</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-38.126405</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-2.879973</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-0.072730</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-33.629039</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="4">1 2 3 4</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="4">-0.61291359 0.83874076 -0.61291359 -0.61291359</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.00000015 -0.00000000 -0.00000000</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">-2.78505466 0.00000000 -0.00000000 -2.78505450 -0.00000000 5.57010916</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="76">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 2 3 4 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1 1 2 3 4 5 6 7 1 2 3 4 5 6 1 2 3 4 5 6</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="76">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 2.00000000 0.00000000 0.00000000 0.00000000 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 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 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="76"
                            units="nonsi:electronvolt">-518.790690 -394.613917 -32.735585 -15.772898 4.623409 11.161492 13.932442 26.016988 46.871499 56.507182 66.777327 153.199728 237.130979 421.323620 1872.679419 3488.129932 -6.084731 17.496471 49.916633 121.455335 -518.790978 -26.923299 -13.271964 -8.058105 6.134368 9.120175 13.272582 18.224737 31.808464 43.054504 48.472814 58.918671 76.960167 113.540857 128.503442 198.258303 428.725970 3516.210316 -518.790978 -26.923299 -13.271964 -8.058105 6.134368 9.120175 13.272582 18.224737 31.808464 43.054504 48.472814 58.918671 76.960167 113.540857 128.503442 198.258303 428.725970 3516.210316 36.434836 -13.808297 -1.080716 8.500286 19.428567 48.431698 95.216919 129.512686 -7.533524 13.552077 25.390683 36.449353 65.432028 119.166898 -7.533524 13.552077 25.390683 36.449353 65.432028 119.166898</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="76">AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA2 AA2 AA2 AA2 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 AAA1 AAA2 AAA2 AAA2 AAA2 AAA2 AAA2 AAA2 EEE1:1 EEE1:1 EEE1:1 EEE1:1 EEE1:1 EEE1:1 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2</array>
                  </list>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1.23584381</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:electronvolt">-33.629039</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-1</scalar>
               </module>
               <module cmlx:templateRef="orbital.energies">
                  <list cmlx:templateRef="energies">
                     <array dataType="xsd:string" dictRef="cc:irrep" size="52">EE1 AA1 AA1 AA1 EE1 AA1 AAA2 EE1 EE1 EEE1 AA2 AAA2 AA1 EE1 AAA2 EE1 AA1 EE1 EEE1 AA1 AA2 EE1 AAA2 EEE1 AA1 EE1 AAA1 EEE1 EE1 AA1 AAA2 EE1 AA2 AA1 EE1 EEE1 AA1 EE1 AAA2 EE1 EEE1 AA2 EE1 AAA2 AA1 EE1 AA1 AA1 EE1 AA1 AA1 EE1</array>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 1 2 3 2 4 1 3 4 1 1 2 5 5 3 6 6 7 2 7 2 8 4 3 8 9 1 4 10 9 5 11 3 10 12 5 11 13 6 14 6 4 15 7 12 16 13 14 17 15 16 18</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="52">4.00 2.00 2.00 2.00 4.00 2.00 2.00 4.00 4.00 4.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="52"
                            units="nonsi:electronvolt">-518.7907 -518.7904 -394.6137 -32.7356 -26.9233 -15.7729 -13.8083 -13.2720 -8.0581 -7.5335 -6.0847 -1.0807 4.6234 6.1344 8.5003 9.1202 11.1615 13.2726 13.5521 13.9324 17.4965 18.2247 19.4286 25.3907 26.0170 31.8084 36.4348 36.4493 43.0545 46.8715 48.4317 48.4728 49.9166 56.5072 58.9186 65.4320 66.7773 76.9601 95.2169 113.5408 119.1668 121.4553 128.5034 129.5126 153.1996 198.2582 237.1309 421.3234 428.7257 1872.6784 3488.1281 3516.2084</array>
                  </list>
               </module>
               <module cmlx:templateRef="sfo.population"/>
            </module>
         </module>
      </module>
   </module>
</module>
