<?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 cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <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">MIN</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Def2SVP scrf=(cpcm,solvent=acetonitrile)</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>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="12">0 1 2 3 4 5 6 7 8 9 10 11</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="12">44.53406870 51.99871692 91.19708035 189.81673333 206.96091139 235.66553373 709.45156390 713.00011304 883.09086699 1092.66739464 1439.98248585 1564.53987640</array>
                     <array dataType="xsd:double" dictRef="cc:redmass" size="12">16.68924426 17.34406727 27.02199894 26.55395668 19.73900332 18.54450673 15.66136515 15.65727732 12.63944926 15.92641765 12.91812714 12.85819464</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="216">0.0000009824 -0.0000105970 0.0001221099 -0.0000004015 -0.0000101074 0.0004690415 -0.0000174169 -0.0000065634 -0.6963887313 0.0000211527 -0.0000104585 0.6962853104 0.0000002240 0.0000075581 0.1228476977 -0.0000018953 0.0000068424 -0.1230353952 0.0000031814 0.0000052192 -0.2403795064 -0.0000022514 0.0000089493 -0.9237528865 0.0000072418 0.0000123286 0.0999059862 0.0000072845 -0.0000051621 0.1006410553 -0.0000123922 -0.0000029922 0.1855212782 0.0000063734 -0.0000052308 0.1853923520 0.0000043538 0.3665449545 0.0000064833 0.0000138395 0.3563097688 0.0000274654 0.0077117850 0.3428717124 -0.0000207046 -0.0077118142 0.3428559377 0.0000124199 -0.4226766895 -0.2703268864 -0.0000028782 0.4226696794 -0.2703259646 -0.0000069924 0.0000373153 -0.3648901391 0.0000019009 0.0000154696 -0.3704133924 0.0000045560 -0.0197111428 -0.3507300066 0.0000144037 0.0198122568 -0.3506940973 -0.0000130194 -0.4064225449 0.2762106113 -0.0000046422 0.4063631941 0.2761657628 0.0000016182 0.2078716931 0.0000269840 0.0000034184 -0.2375158553 0.0000273160 0.0000022287 0.4571414854 -0.3948798140 0.0000069030 0.4571379733 0.3949289309 0.0000047903 -0.1708924248 0.2367257119 -0.0000034780 -0.1709445710 -0.2367653988 -0.0000032899 0.3401248907 0.0000090464 0.0000009738 0.6714168626 0.0000094489 0.0000110865 0.1567080174 0.3558723595 -0.0000036750 0.1567064934 -0.3558534811 -0.0000071892 -0.2544957863 0.0279771943 -0.0000011907 -0.2545367009 -0.0279916089 0.0000007995 -0.0000675993 -0.2904380759 -0.0000030016 0.0001496824 -0.4764059032 -0.0000019268 -0.4577774832 0.3669717825 0.0000151826 0.4576934557 0.3671805942 -0.0000108633 0.0028178809 -0.0081783914 -0.0000002283 -0.0028240135 -0.0081798040 0.0000001706 0.2941167714 -0.0000668885 -0.0000075837 -0.6561351709 -0.0001074480 0.0000143154 0.1857971224 0.4547898884 -0.0000027153 0.1860089380 -0.4546234215 -0.0000069669 0.0130688006 -0.0014448243 0.0000003167 0.0130688203 0.0014411968 0.0000001169 0.0000237766 -0.0000051035 0.9164867171 -0.0000062259 0.0000006904 -0.2282891925 -0.0000066047 0.0000005592 -0.2323074428 -0.0000050988 0.0000025911 -0.2323080018 0.0000000189 0.0000002311 0.0010921348 0.0000000186 -0.0000002360 0.0010922032 -0.0000053014 -0.1312040794 -0.0000010176 0.0000023019 0.6123059584 0.0000033023 -0.4899651164 -0.2527070722 0.0000116493 0.4899670013 -0.2527066517 -0.0000141752 0.0017147646 -0.0017360264 -0.0000000372 -0.0017148505 -0.0017360050 0.0000000318 -0.0000186581 0.8776655012 0.0000044278 0.0000014720 -0.3085763895 -0.0000018188 -0.1898835717 -0.1765566259 0.0000038671 0.1898957527 -0.1765629520 -0.0000055215 0.0031710585 0.0006644439 0.0000000773 -0.0031709169 0.0006646003 -0.0000000153 -0.8862619211 -0.0000177785 0.0000230882 0.0603344118 0.0000040836 -0.0000014961 0.2938320667 0.1381770520 -0.0000072728 0.2938196554 -0.1381678408 -0.0000086173 0.0034731703 -0.0035295055 0.0000000068 0.0034732984 0.0035295233 0.0000000198</array>
                  </module>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00000408"
                              y3="-0.84131888"
                              z3="0.00000211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O"
                              id="a2"
                              x3="0.00000307"
                              y3="0.46773312"
                              z3="0.00000917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="O"
                              id="a3"
                              x3="-1.11716592"
                              y3="-1.46760189"
                              z3="0.00002803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="O"
                              id="a4"
                              x3="1.11717408"
                              y3="-1.46760487"
                              z3="-0.00002987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="K"
                              id="a5"
                              x3="-2.59753993"
                              y3="0.6360111"
                              z3="-0.00000694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">19</scalar>
                        </atom>
                        <atom elementType="K"
                              id="a6"
                              x3="2.59753407"
                              y3="0.63601514"
                              z3="0.00000328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">19</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a1" order="S"/>
                        <bond atomRefs2="a5 a2" order="S"/>
                        <bond atomRefs2="a5 a3" order="S"/>
                        <bond atomRefs2="a6 a1" order="S"/>
                        <bond atomRefs2="a6 a4" order="S"/>
                        <bond atomRefs2="a6 a2" order="S"/>
                     </bondArray>
                     <formula concise="CO3K2">
                        <atomArray count="1 3 2" elementType="C O K"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">138.2055</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/CO3.2K/c2-1(3)4;;/q-2;2*+1/rCK2O3/c4-1-2(4)6(1)3(1)5-1">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,3,4;5;6/E:(2,3,4);;/CRV:1.3,2.1,3-1,4-1;;/rA:6nC5O3OOK3K3/rB:s1;s1;s1;s1s2s3;s1s2s4;/rC:0,-.8413,0;0,.4677,0;-1.1172,-1.4676,0;1.1172,-1.4676,0;-2.5975,.636,0;2.5975,.636,0;/R:/0/N:1,5,6,3,4,2/E:(2,3)(4,5)/CRV:1.5,2.3,3.3,6.3</scalar>
                     </formula>
                  </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>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy"
                             dataType="xsd:double"
                             dictRef="cc:energy"
                             units="nonsi:hartree">-1463.407503767627</scalar>
                     <scalar cmlx:templateRef="zpe"
                             dataType="xsd:double"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.016467440923</scalar>
                     <scalar cmlx:templateRef="elec-zpe"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1463.391036326704</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">0.020827994323</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr"
                             dataType="xsd:double"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.024604732600</scalar>
                     <scalar cmlx:templateRef="enthalpy"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1463.382899035028</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">0.000064821183</scalar>
                     <scalar cmlx:templateRef="entropy-rot"
                             dataType="xsd:double"
                             dictRef="cc:s.rot"
                             units="nonsi2:hartree.K-1">0.000044121515</scalar>
                     <scalar dataType="xsd:integer"
                             dictRef="cc:symmnumber"
                             units="nonsi2:hartree.K-1">2</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib"
                             dataType="xsd:double"
                             dictRef="cc:s.vib"
                             units="nonsi2:hartree.K-1">0.000032112061</scalar>
                     <scalar cmlx:templateRef="gibbs-corr"
                             dataType="xsd:double"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">-0.017450743849</scalar>
                     <scalar cmlx:templateRef="gibbs"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1463.424954511476</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.000004"
                        y3="-0.832213"
                        z3="0.000002">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.000003"
                        y3="0.476839"
                        z3="0.000009">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.117166"
                        y3="-1.458496"
                        z3="0.000028">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="O"
                        id="a4"
                        x3="1.117174"
                        y3="-1.458499"
                        z3="-0.00003">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="K"
                        id="a5"
                        x3="-2.59754"
                        y3="0.645117"
                        z3="-0.000007">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">19</scalar>
                  </atom>
                  <atom elementType="K"
                        id="a6"
                        x3="2.597534"
                        y3="0.645121"
                        z3="0.000003">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">19</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a5 a1" order="S"/>
                  <bond atomRefs2="a5 a2" order="S"/>
                  <bond atomRefs2="a5 a3" order="S"/>
                  <bond atomRefs2="a6 a1" order="S"/>
                  <bond atomRefs2="a6 a4" order="S"/>
                  <bond atomRefs2="a6 a2" order="S"/>
               </bondArray>
               <formula concise="CO3K2">
                  <atomArray count="1 3 2" elementType="C O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.2055</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/CO3.2K/c2-1(3)4;;/q-2;2*+1/rCK2O3/c4-1-2(4)6(1)3(1)5-1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,3,4;5;6/E:(2,3,4);;/CRV:1.3,2.1,3-1,4-1;;/rA:6nC5O3OOK3K3/rB:s1;s1;s1;s1s2s3;s1s2s4;/rC:0,-.8322,0;0,.4768,0;-1.1172,-1.4585,0;1.1172,-1.4585,0;-2.5975,.6451,0;2.5975,.6451,0;/R:/0/N:1,5,6,3,4,2/E:(2,3)(4,5)/CRV:1.5,2.3,3.3,6.3</scalar>
               </formula>
            </molecule>
            <module dictRef="energy.info" id="energy.info1">
               <scalar cmlx:templateRef="symmetry-group"
                       dataType="xsd:string"
                       dictRef="cc:pointgroup">C2v</scalar>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1463.407503767627</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="18">-0.000000285701 0.000005284228 -0.000000171034 -0.000000265420 -0.000005440495 0.000000088668 0.000001453257 0.000001010865 0.000000105425 -0.000000295760 -0.000000367630 0.000000001424 0.000000564038 -0.000000160817 -0.000000056758 -0.000001170415 -0.000000326152 0.000000032274</array>
               <array cmlx:templateRef="hess"
                      dataType="xsd:double"
                      dictRef="cc:hessianmatrix"
                      size="171">0.832403097 0.000002280 0.696809118 -0.000014242 0.000002024 0.282534097 -0.115187481 0.000000047 0.000000493 0.156420785 0.000000026 -0.325583948 -0.000001312 0.000000742 0.492891389 0.000000423 -0.000001451 -0.093651676 -0.000002055 0.000002511 -0.344634183 -0.128197080 0.000006033 -0.005071762 -0.058727258 -0.136316798 -0.185963103 0.000002782 -0.069404108 -0.079978915 0.000006320 0.000002511 -0.095380744 0.000000500 0.000000897 -0.344629802 0.128194882 0.000007410 -0.005071724 0.058726672 0.136314685 -0.185962577 -0.000003545 0.069403308 -0.079977966 0.000007645 -0.000003206 -0.095381004 0.000001199 -0.000002081 -0.013975707 0.009856550 0.000000160 -0.015544176 0.000857487 0.013065630 0.000350277 -0.000000163 -0.001613084 -0.003675294 -0.000000076 0.000000038 0.000939662 -0.000000206 0.000000027 -0.013975924 -0.009856679 0.000000147 -0.015545643 -0.000857668 -0.013065823 0.000350233 0.000000215 0.001613094 -0.003675265 -0.000000070 0.000000085 0.000939665 0.000000068 -0.000000040 0.032679641 0.000000660 0.470805413 0.000001269 0.188843655 0.245917461 0.031381816 -0.000010721 -0.000003811 0.032616901 0.000001187 -0.120144304 0.009267946 0.000004081 0.470801380 -0.000002333 -0.009267320 0.031457925 0.000000311 -0.188841137 0.031381536 0.000004050 -0.000000312 0.031761606 -0.000012722 -0.000000237 -0.004987893 0.005212942 -0.000000108 0.004032718 0.000000046 0.004420525 -0.012413222 0.000000133 -0.002927459 -0.000895723 -0.000000080 0.000000059 -0.000567029 0.000000102 0.000000022 0.004032730 0.002396362 -0.000000072 -0.004988267 -0.000000041 0.002927478 0.000979855 -0.000000040 -0.004420904 -0.000895594 0.000000059 0.000000012 0.000187450 -0.000000058 0.245916363 0.000005701 0.032617425 -0.002396391 -0.000000081 0.031391121 0.000979857 0.000000042 -0.013238097 0.014467043 -0.000000048 0.000187447 0.000000268 -0.000000065 0.000335958 -0.005213146 -0.000000092 -0.000916064 0.000292485 -0.000000008 -0.012413601 -0.000000144 -0.000292492 0.000291340 -0.000000010 -0.000000086 -0.000567010 -0.000000002 0.000000007 -0.000000315 0.031393169 0.013238646 0.014467438 0.000000002 0.000000022 0.000335805</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="12">0.000075054 0.000102324 0.000314741 0.001363517 0.001620944 0.002101762 0.019047454 0.019238474 0.029512243 0.045182202 0.078470397 0.092632781</array>
            </module>
         </module>
      </module>
   </module>
</module>
