<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        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:g="http://www.iochem-bd.org/dictionary/gaussian/"
        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="grrm.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 cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">SC-AFIR2</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.97636194"
                        y3="0.11153149"
                        z3="-0.33793524">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.74275724"
                        y3="-0.10033779"
                        z3="-0.23073234">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a3"
                        x3="0.46752383"
                        y3="0.73164846"
                        z3="0.26582554">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a4"
                        x3="0.93150704"
                        y3="-0.88276953"
                        z3="0.31747787">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
               </bondArray>
               <formula concise="CH2O">
                  <atomArray count="1 2 1" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">28.0101</scalar>
               </property>
            </molecule>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="6">0 1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="6">-807.96061845 258.96257893 650.83310895 1277.33242229 3139.43530207 3715.38479165</array>
                     <array dataType="xsd:double" dictRef="cc:redmass" size="6">1.07935315 5.81803460 1.16829167 1.12732460 1.05619424 1.07194812</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="72">-0.0565661408 0.0374872302 0.0246338399 -0.0236064854 -0.0168250774 -0.0104741399 0.9812052301 -0.1016768803 -0.0963038942 0.0669701719 -0.0776509584 -0.0307748162 0.4678194682 -0.0182995489 0.0376954614 -0.3920020649 0.0364887428 -0.0644542329 0.1225992135 -0.3565305170 0.1567629577 0.5285117627 -0.0046827164 0.4173390897 -0.0927571621 -0.0398195729 0.0219578306 0.0171752412 0.0414708599 -0.0294131600 -0.1093721698 0.0425986563 0.0181273469 0.9412322667 -0.2266464645 0.1872327204 0.0459253866 -0.0189869664 0.0026453481 -0.0365431965 0.0171601864 0.0672840742 -0.0280182656 0.4135152916 -0.5587240633 0.0611596015 -0.4597853471 -0.5406207279 0.0132366269 -0.0089765352 -0.0048185161 -0.0147438054 -0.0388257033 -0.0360269730 0.1281017826 0.8247301522 0.5257453360 -0.0517131404 -0.1016559993 0.1034021157 -0.0007411942 -0.0002524011 -0.0011109199 -0.0222935041 -0.0535216088 0.0302594998 0.0192225045 0.1032381340 0.0798753895 0.3434168560 0.7491939342 -0.5468880778</array>
                  </module>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.04087282"
                              y3="0.02575362"
                              z3="-0.00096476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O"
                              id="a2"
                              x3="0.69309676"
                              y3="-0.01273349"
                              z3="0.05920237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.34874997"
                              y3="-0.81673188"
                              z3="-0.44033358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="1.04479583"
                              y3="0.71217766"
                              z3="-0.48776375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                     </bondArray>
                     <formula concise="CH2O">
                        <atomArray count="1 2 1" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">28.0101</scalar>
                     </property>
                  </molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <scalar cmlx:templateRef="energy"
                             dataType="xsd:double"
                             dictRef="cc:energy"
                             units="nonsi:hartree">-114.136991357592</scalar>
                     <scalar cmlx:templateRef="zpe"
                             dataType="xsd:double"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.020599073039</scalar>
                     <scalar cmlx:templateRef="elec-zpe"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-114.116392284553</scalar>
                     <scalar cmlx:templateRef="thermal-tr"
                             dataType="xsd:double"
                             dictRef="cc:ethermo.trans"
                             units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-rot"
                             dataType="xsd:double"
                             dictRef="cc:ethermo.rot"
                             units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-vib"
                             dataType="xsd:double"
                             dictRef="cc:ethermo.vib"
                             units="nonsi:hartree">0.021219417806</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr"
                             dataType="xsd:double"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.024996156082</scalar>
                     <scalar cmlx:templateRef="enthalpy"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-114.111995201510</scalar>
                     <scalar cmlx:templateRef="entropy-el"
                             dataType="xsd:double"
                             dictRef="cc:s.elect"
                             units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr"
                             dataType="xsd:double"
                             dictRef="cc:s.trans"
                             units="nonsi2:hartree.K-1">0.000057576784</scalar>
                     <scalar cmlx:templateRef="entropy-rot"
                             dataType="xsd:double"
                             dictRef="cc:s.rot"
                             units="nonsi2:hartree.K-1">0.000029201787</scalar>
                     <scalar dataType="xsd:integer"
                             dictRef="cc:symmnumber"
                             units="nonsi2:hartree.K-1">1</scalar>
                     <scalar cmlx:templateRef="entropy-vib"
                             dataType="xsd:double"
                             dictRef="cc:s.vib"
                             units="nonsi2:hartree.K-1">0.000003296821</scalar>
                     <scalar cmlx:templateRef="gibbs-corr"
                             dataType="xsd:double"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">-0.001859821956</scalar>
                     <scalar cmlx:templateRef="gibbs"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-114.138851179548</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="finalization.0">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.97636194"
                        y3="0.11153149"
                        z3="-0.33793524">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.74275724"
                        y3="-0.10033779"
                        z3="-0.23073234">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a3"
                        x3="0.46752383"
                        y3="0.73164846"
                        z3="0.26582554">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a4"
                        x3="0.93150704"
                        y3="-0.88276953"
                        z3="0.31747787">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
               </bondArray>
               <formula concise="CH2O">
                  <atomArray count="1 2 1" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">28.0101</scalar>
               </property>
            </molecule>
            <module dictRef="energy.info" id="energy.info3">
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-114.136991357592</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array cmlx:templateRef="gradient-vector"
                      dataType="xsd:double"
                      dictRef="cc:grad"
                      size="12">0.000015914887 0.000012610186 0.000002846427 -0.000035628051 0.000081501872 0.000040350355 -0.000005755657 -0.000022336099 -0.000053681663 0.000025468820 -0.000071775959 0.000010484881</array>
               <array cmlx:templateRef="hess"
                      dataType="xsd:double"
                      dictRef="cc:hessianmatrix"
                      size="78">0.044205190 -0.006412971 0.007027217 0.004417132 -0.003502960 0.000597432 -0.049966196 -0.010052197 -0.011353132 0.059532869 0.043423072 0.014713894 0.028617102 -0.120888805 0.552367836 -0.003207739 0.011718116 0.009895864 0.033795717 -0.080345449 0.016720679 0.007300593 0.010504324 0.005664706 0.014638871 -0.060855490 -0.028184625 -0.024077536 0.078496524 -0.226600098 -0.011371698 -0.010415119 -0.012679097 0.033258263 -0.165062130 -0.010959674 0.009164575 -0.003568324 -0.015231379 0.062826862 0.023845389 0.006443513 -0.001036606 0.052444478 -0.340481633 0.010162306 0.002199962 0.002185801 -0.055700848 0.216790477 0.303129498 0.014871439 -0.019199307 -0.117471227 -0.014454998 0.256478752 -0.126730439 -0.021143154 0.151945345 0.124634197 -0.045459417 -0.003186079 -0.003186035 -0.000743410 0.029377132 0.186098559 -0.007484466 -0.001694029 0.023531903 -0.068805401 -0.186294923 -0.004232610 -0.010396582 0.014775339 0.049771151 0.335732149 -0.208593856 0.169333782</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="6">-0.024704258 0.002537847 0.016029896 0.061744645 0.372987694 0.522395019</array>
            </module>
         </module>
      </module>
   </module>
</module>
