<?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 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">-9</scalar>
               </module>
            </module>
            <module cmlx:templateRef="adf.frequencyanalysis">
               <module cmlx:templateRef="masses">
                  <array dataType="xsd:string" dictRef="cc:elementType" size="36">V V V O O O O O O O O O O V V V O O O O O O O O V O O O V O O O V O O O</array>
                  <array dataType="xsd:double" dictRef="cc:atomicmass" size="36">50.94396300 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 50.94396300 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 50.94396300 15.99491400 15.99491400 15.99491400 50.94396300 15.99491400 15.99491400 15.99491400 50.94396300 15.99491400 15.99491400 15.99491400</array>
               </module>
               <module cmlx:templateRef="thermochemistry">
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                  <array dataType="xsd:double" dictRef="cc:moi" size="3">35774.1994 42537.0713 68073.9547</array>
                  <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                  <module cmlx:templateRef="energies">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <list cmlx:templateRef="entropy">
                        <scalar dataType="xsd:double"
                                dictRef="cc:transl"
                                units="nonsi2:cal.mol-1.K-1">46.235</scalar>
                        <scalar dataType="xsd:double"
                                dictRef="cc:rotat"
                                units="nonsi2:cal.mol-1.K-1">39.868</scalar>
                        <scalar dataType="xsd:double"
                                dictRef="cc:vibrat"
                                units="nonsi2:cal.mol-1.K-1">152.830</scalar>
                        <scalar dataType="xsd:double"
                                dictRef="cc:total"
                                units="nonsi2:cal.mol-1.K-1">238.933</scalar>
                     </list>
                     <list cmlx:templateRef="internalEnergy">
                        <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">78.415</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">80.193</scalar>
                     </list>
                     <list cmlx:templateRef="heat">
                        <scalar dataType="xsd:double"
                                dictRef="cc:transl"
                                units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                        <scalar dataType="xsd:double"
                                dictRef="cc:rotat"
                                units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                        <scalar dataType="xsd:double"
                                dictRef="cc:vibrat"
                                units="nonsi2:cal.mol-1.K-1">127.142</scalar>
                        <scalar dataType="xsd:double"
                                dictRef="cc:total"
                                units="nonsi2:cal.mol-1.K-1">133.104</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Mar19-2021 00:40:48</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Vanadium (TZP, 2p frozen)</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 id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</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="coordinates">
               <atomArray>
                  <atom elementType="V" id="a1" x3="4.2835" y3="1.8443" z3="9.8019"/>
                  <atom elementType="V" id="a2" x3="5.8063" y3="4.7783" z3="9.1863"/>
                  <atom elementType="V"
                        id="a3"
                        x3="5.6877"
                        y3="8.8931"
                        z3="14.3528"/>
                  <atom elementType="O" id="a4" x3="4.3592" y3="5.8689" z3="8.9441"/>
                  <atom elementType="O" id="a5" x3="6.4093" y3="4.3148" z3="7.7069"/>
                  <atom elementType="O" id="a6" x3="3.3628" y3="2.0955" z3="8.4420"/>
                  <atom elementType="O" id="a7" x3="5.2821" y3="0.5358" z3="9.5682"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.9872"
                        y3="5.5686"
                        z3="10.0428"/>
                  <atom elementType="O"
                        id="a9"
                        x3="6.9274"
                        y3="8.5635"
                        z3="13.3016"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.3421"
                        y3="7.3733"
                        z3="15.3055"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.1322"
                        y3="10.1354"
                        z3="15.3668"/>
                  <atom elementType="O"
                        id="a12"
                        x3="5.2966"
                        y3="3.3207"
                        z3="10.1648"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.1516"
                        y3="1.5541"
                        z3="11.2028"/>
                  <atom elementType="V"
                        id="a14"
                        x3="1.4938"
                        y3="1.4224"
                        z3="15.6049"/>
                  <atom elementType="V"
                        id="a15"
                        x3="2.1325"
                        y3="4.6305"
                        z3="16.4234"/>
                  <atom elementType="V"
                        id="a16"
                        x3="4.4930"
                        y3="7.0318"
                        z3="16.8874"/>
                  <atom elementType="O"
                        id="a17"
                        x3="1.0529"
                        y3="5.0115"
                        z3="17.6292"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.5583"
                        y3="5.1836"
                        z3="14.9683"/>
                  <atom elementType="O"
                        id="a19"
                        x3="1.9776"
                        y3="0.0302"
                        z3="16.3745"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-0.1485"
                        y3="1.6164"
                        z3="15.7776"/>
                  <atom elementType="O"
                        id="a21"
                        x3="3.7683"
                        y3="5.3617"
                        z3="16.7922"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.3168"
                        y3="8.1641"
                        z3="17.1767"/>
                  <atom elementType="O"
                        id="a23"
                        x3="2.3774"
                        y3="2.8218"
                        z3="16.3722"/>
                  <atom elementType="O"
                        id="a24"
                        x3="5.6069"
                        y3="7.0501"
                        z3="18.1262"/>
                  <atom elementType="V"
                        id="a25"
                        x3="3.2464"
                        y3="0.6875"
                        z3="12.8102"/>
                  <atom elementType="O"
                        id="a26"
                        x3="3.0700"
                        y3="-0.9501"
                        z3="12.5774"/>
                  <atom elementType="O"
                        id="a27"
                        x3="4.6995"
                        y3="0.9886"
                        z3="13.5529"/>
                  <atom elementType="O"
                        id="a28"
                        x3="1.8624"
                        y3="1.3151"
                        z3="13.8210"/>
                  <atom elementType="V"
                        id="a29"
                        x3="3.8651"
                        y3="9.7680"
                        z3="11.6793"/>
                  <atom elementType="O"
                        id="a30"
                        x3="2.2939"
                        y3="10.3056"
                        z3="11.5586"/>
                  <atom elementType="O"
                        id="a31"
                        x3="4.8906"
                        y3="10.9602"
                        z3="11.1416"/>
                  <atom elementType="O"
                        id="a32"
                        x3="4.1839"
                        y3="9.3782"
                        z3="13.4342"/>
                  <atom elementType="V"
                        id="a33"
                        x3="4.0965"
                        y3="7.6752"
                        z3="8.9588"/>
                  <atom elementType="O"
                        id="a34"
                        x3="5.2901"
                        y3="8.4532"
                        z3="8.1040"/>
                  <atom elementType="O"
                        id="a35"
                        x3="4.0685"
                        y3="8.2581"
                        z3="10.6833"/>
                  <atom elementType="O"
                        id="a36"
                        x3="2.6248"
                        y3="7.9832"
                        z3="8.2439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
               </bondArray>
               <formula concise="O27V9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">890.4573000000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/27O.9V/rO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;15;16;25;29;33/rA:36nVVVOO1O1O1O1O1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1OVO1OO1/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;/rC:4.2835,1.8443,9.8019;5.8063,4.7783,9.1863;5.6877,8.8931,14.3528;4.3592,5.8689,8.9441;6.4093,4.3148,7.7069;3.3628,2.0955,8.442;5.2821,.5358,9.5682;6.9872,5.5686,10.0428;6.9274,8.5635,13.3016;5.3421,7.3733,15.3055;6.1322,10.1354,15.3668;5.2966,3.3207,10.1648;3.1516,1.5541,11.2028;1.4938,1.4224,15.6049;2.1325,4.6305,16.4234;4.493,7.0318,16.8874;1.0529,5.0115,17.6292;1.5583,5.1836,14.9683;1.9776,.0302,16.3745;-.1485,1.6164,15.7776;3.7683,5.3617,16.7922;3.3168,8.1641,17.1767;2.3774,2.8218,16.3722;5.6069,7.0501,18.1262;3.2464,.6875,12.8102;3.07,-.9501,12.5774;4.6995,.9886,13.5529;1.8624,1.3151,13.821;3.8651,9.768,11.6793;2.2939,10.3056,11.5586;4.8906,10.9602,11.1416;4.1839,9.3782,13.4342;4.0965,7.6752,8.9588;5.2901,8.4532,8.104;4.0685,8.2581,10.6833;2.6248,7.9832,8.2439;/R:/0/N:5,8,6,7,34,36,26,27,30,31,19,20,9,11,17,18,22,24,12,4,13,35,28,32,23,10,21,2,1,33,25,29,14,3,15,16/E:(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)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="1783" startLine="1781">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="1787" startLine="1785">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="1796" startLine="1789">
                     <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 cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="V" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.V</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar19-2021 00:40:46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Vanadium</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">2p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar19-2021 00:40:47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">12090.21</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">185.43</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">13523.52</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">2.436802</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="102">-20.965 -19.901 -18.578 -17.193 -12.032 -9.089 -4.316 10.251 12.990 14.492 24.624 25.215 26.530 29.001 38.553 41.799 43.810 47.071 50.224 55.699 59.585 97.570 103.418 121.135 131.009 133.047 134.931 135.770 138.197 146.956 189.677 191.608 192.886 194.758 197.141 200.138 204.847 205.697 208.473 252.236 258.409 262.650 266.078 266.643 270.917 285.570 288.530 294.429 302.488 304.732 308.203 316.391 317.889 327.497 327.928 330.719 334.987 336.481 338.641 341.566 342.761 344.626 346.371 348.488 349.492 349.780 467.496 484.027 488.871 493.800 502.968 511.250 527.295 532.524 538.705 629.295 672.857 674.265 735.870 737.629 771.742 776.161 789.191 789.706 894.837 896.549 897.645 899.292 901.923 902.333 903.485 903.563 904.359 906.793 907.140 909.661 912.177 917.978 920.028 926.546 927.953 930.749</array>
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                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="102"
                            units="nonsi:cm-1">-20.964582 -19.901220 -18.577738 -17.193265 -12.032324 -9.088798 -4.315774 10.250693 12.990296 14.492251 24.623859 25.214753 26.529947 29.000757 38.552657 41.799277 43.810132 47.070789 50.223694 55.698838 59.585204 97.570175 103.418384 121.135440 131.008664 133.047212 134.931371 135.769987 138.197111 146.955700 189.677165 191.607864 192.886358 194.758441 197.141151 200.138463 204.847396 205.696982 208.472699 252.235622 258.408711 262.650103 266.077884 266.642687 270.916998 285.569713 288.530134 294.429466 302.487722 304.731773 308.203003 316.390551 317.889307 327.497189 327.928341 330.718802 334.987191 336.480701 338.641254 341.566285 342.760531 344.626491 346.370742 348.487690 349.491826 349.779546 467.495815 484.027455 488.870799 493.799754 502.968465 511.250389 527.294721 532.524312 538.705359 629.294748 672.856611 674.265269 735.869599 737.629203 771.742129 776.161411 789.191464 789.706355 894.837350 896.549128 897.644776 899.291543 901.922673 902.333367 903.485199 903.563274 904.358833 906.792659 907.140344 909.661022 912.177093 917.978248 920.027574 926.546044 927.953210 930.748812</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="102"
                            units="nonsi2:1e-40.esu2.cm2">315.315952 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 159.531212 545.528446 188.555523 239.990583 113.419248 214.712738 29.887953 227.001421 238.881909 64.150901 11.871077 87.560941 69.366368 36.161500 2.538245 12.564160 25.418297 8.585489 17.448220 6.935943 32.774428 7.451922 31.193200 82.749097 2.978117 35.405951 10.091370 14.801783 37.294996 117.294043 17.785755 65.997615 393.617155 246.418932 63.161598 165.019012 493.144758 389.549246 944.384799 362.820360 1453.015671 417.006750 47.242952 37.060896 36.293080 28.505540 58.276851 12.350079 12.921383 114.167022 179.706917 65.581317 81.772856 38.346788 8.283722 19.350483 115.762081 184.131230 280.991558 248.068456 113.765095 182.638286 795.217434 12.461100 519.622373 141.033150 46684.205388 44593.939095 811.615842 10303.944825 2916.694241 1441.382024 2091.566574 1133.863301 301.645900 294.358175 5665.172830 469.213072 1570.295579 2060.470831 183.355668 1775.794126 2855.184573 2863.528373 2514.446351 3845.152441 1808.637815 85.659595 1243.592428 1594.610689 1067.327227 401.757350</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="102"
                            units="nonsi2:km.mole-1">-1.656953 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.984645 3.447864 1.253873 1.744543 1.096022 2.249597 0.328208 2.678293 3.007253 0.895627 0.177299 2.141438 1.798145 1.097983 0.083351 0.419003 0.859681 0.292178 0.604405 0.255488 1.558218 0.357898 1.508133 4.039593 0.147162 1.776172 0.518154 0.763168 1.948847 7.415842 1.152013 4.344941 26.251908 16.469553 4.289112 11.812021 35.665118 28.748932 71.603592 27.713250 112.249712 33.070797 3.764359 3.042297 2.983190 2.363014 4.893306 1.041617 1.096799 9.774482 15.439516 5.665091 7.099511 3.349612 0.725672 1.696541 13.565073 22.339607 34.432253 30.704391 14.342599 23.404725 105.103550 1.663313 70.164463 22.246074 7873.549554 7536.760189 149.702636 1905.108421 564.210525 280.420151 413.744413 224.442141 67.658069 66.149759 1274.664062 105.766634 355.000351 466.027514 41.523452 402.188136 647.221661 650.859962 571.735193 876.740802 413.531730 19.709993 286.785364 370.339254 248.257134 93.729088</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="7"
                               units="nonsi:cm-1">-20.965 -19.901 -18.578 -17.193 -12.032 -9.089 -4.316</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="7"
                               units="nonsi:cm-1">12.403 10.128 13.511 18.098 11.738 14.834 18.552</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="7"
                               units="nonsi:hartree">-0.023 0.021 0.007 -0.001 0.030 -0.031 -0.013</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="7"
                               units="nonsi:hartree">-0.004 0.010 -0.011 0.002 -0.001 -0.015 0.016</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="7"
                               units="nonsi:hartree">-0.027 -0.024 -0.009 0.003 -0.005 -0.025 -0.002</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="7"
                               units="nonsi2:km.mol-1">1.222 1.081 0.252 0.017 0.897 1.756 0.431</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="7"
                               units="nonsi:hartree">0.00014525 0.00009338 0.00018318 0.00033877 0.00014729 0.00020032 0.00035852</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="7"
                               units="nonsi:hartree">24.949365 24.057455 26.515363 27.329601 28.249996 24.054058 27.525555</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">35774.1994 42537.0713 68073.9547</array>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                     <module cmlx:templateRef="energies">
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">46.235</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">39.868</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">152.830</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">238.933</scalar>
                        </list>
                        <list cmlx:templateRef="internalEnergy">
                           <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">78.415</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">80.193</scalar>
                        </list>
                        <list cmlx:templateRef="heat">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">127.142</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">133.104</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-5.662 -5.449 -5.430 -5.418 -5.408 -5.400 -5.383 -5.377 -5.357 -5.289 -2.270 -2.192 -2.077 -2.067 -1.893 -1.825 -1.769 -1.716 -1.554 -1.504</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="20">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="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000057174</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00024986960791</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00013193329533</scalar>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">V V V O O O O O O O O O O V V V O O O O O O O O V O O O V O O O V O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">1.7325 1.7275 1.7273 -1.0232 -0.8614 -0.8522 -0.8574 -0.8401 -0.8376 -1.0243 -0.8630 -1.0234 -1.0266 1.7346 1.7369 1.7356 -0.8589 -0.8441 -0.8589 -0.8587 -1.0283 -0.8409 -1.0215 -0.8703 1.7366 -0.8610 -0.8455 -1.0203 1.7316 -0.8662 -0.8550 -1.0218 1.7318 -0.8540 -1.0150 -0.8649</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="36">1.9867 1.9888 1.9874 1.9500 1.9622 1.9637 1.9625 1.9646 1.9648 1.9495 1.9622 1.9497 1.9498 1.9852 1.9877 1.9860 1.9626 1.9634 1.9627 1.9627 1.9497 1.9630 1.9502 1.9626 1.9877 1.9624 1.9630 1.9502 1.9870 1.9623 1.9618 1.9504 1.9868 1.9619 1.9489 1.9621</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="36">6.2114 6.2124 6.2125 5.0508 4.8763 4.8653 4.8719 4.8519 4.8491 5.0524 4.8780 5.0512 5.0547 6.2095 6.2083 6.2108 4.8734 4.8573 4.8732 4.8729 5.0566 4.8545 5.0489 4.8850 6.2085 4.8757 4.8592 5.0478 6.2114 4.8811 4.8703 5.0487 6.2114 4.8691 5.0447 4.8800</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="36">3.0694 3.0713 3.0727 0.0224 0.0229 0.0232 0.0230 0.0236 0.0237 0.0224 0.0228 0.0225 0.0222 3.0707 3.0671 3.0676 0.0229 0.0233 0.0230 0.0230 0.0220 0.0234 0.0224 0.0227 3.0673 0.0228 0.0233 0.0223 3.0700 0.0228 0.0230 0.0227 3.0700 0.0230 0.0214 0.0228</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="36">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="36">V V V O O O O O O O O O O V V V O O O O O O O O V O O O V O O O V O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="36">1.999217 1.999084 1.998079 -1.049689 -0.981470 -0.972218 -0.978678 -0.963352 -0.961736 -1.050699 -0.982991 -1.050389 -1.050277 2.000724 2.002170 2.000307 -0.976825 -0.969861 -0.977674 -0.977634 -1.050265 -0.968501 -1.046171 -0.984343 2.001607 -0.978536 -0.971125 -1.045455 2.002245 -0.982123 -0.978599 -1.047698 2.002302 -0.977434 -1.049950 -0.982045</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="36">1.609140 1.607203 1.610752 -0.858205 -0.880431 -0.873154 -0.873509 -0.859850 -0.857983 -0.873125 -0.883903 -0.863927 -0.878419 1.611523 1.616414 1.612320 -0.875013 -0.852556 -0.879400 -0.879185 -0.877682 -0.853894 -0.869193 -0.892575 1.615103 -0.878723 -0.855665 -0.865643 1.605445 -0.892794 -0.869598 -0.858929 1.604262 -0.867220 -0.829967 -0.891620</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="36">1.667528 1.661583 1.641964 -0.928675 -0.881605 -0.863159 -0.884927 -0.862581 -0.855004 -0.909728 -0.876321 -0.916274 -0.922458 1.688483 1.645472 1.688526 -0.866448 -0.856861 -0.882942 -0.877248 -0.913624 -0.870714 -0.935730 -0.897752 1.606860 -0.857806 -0.836467 -0.912565 1.694406 -0.893721 -0.892539 -0.929568 1.708713 -0.889420 -0.886089 -0.903307</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-170.07727540 -228.73047493 -552.82527401</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">621.98046059</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2852.79901806 -1113.41945135 -2312.26678236 1795.62759211 -3244.55130245 -4648.42661017</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-188.9982</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">297.0170</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-49.3605</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-288.8135</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-95.1654</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-325.3205</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.894</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">37</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">20.18 17.20 13.94 12.12 10.64 5.46 5.43 3.00 2.14</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">19 30 26 18 24 10 16 33 35</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.858</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">38</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">23.15 18.00 16.18 14.28 6.54 6.01 5.63</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">24 16 18 19 26 33 10</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.839</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">39</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="8">18.54 17.59 16.09 13.64 11.02 6.44 4.35 2.22</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="8">1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="8">S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="8"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="8">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="8">33 10 35 30 26 16 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="8">O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">40</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="8">20.68 20.06 15.20 11.23 9.27 5.65 4.99 4.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="8">1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="8">S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="8"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="8">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="8">10 33 19 24 26 16 30 18</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="8">O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.745</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">41</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">17.17 14.45 12.13 11.19 10.81 10.15 6.58 4.78 3.87</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">35 30 18 24 16 26 19 33 10</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.636</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">42</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="8">27.49 18.56 12.86 8.90 8.60 7.46 6.13 2.60</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="8">1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="8">S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="8"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="8">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="8">18 26 33 24 10 19 35 30</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="8">O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.632</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">43</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="8">26.32 18.96 12.63 11.83 9.60 8.29 3.29 1.65</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="8">1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="8">S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="8"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="8">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="8">16 30 19 35 24 10 33 26</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="8">O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.566</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">44</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="8">20.56 19.65 14.79 12.63 9.99 9.74 4.89 2.23</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="8">1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="8">S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="8"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="8">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="8">26 30 24 19 16 18 10 33</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="8">O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.534</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">45</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">38.07 21.35 17.12 8.94 5.44 2.38 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">35 33 10 16 18 24 19</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.836</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">46</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="11">19.11 18.89 14.33 12.56 10.08 9.79 2.51 2.39 1.63 1.34 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">22 23 12 13 29 28 20 21 14 11 25</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.824</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">47</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="10">21.41 19.52 12.50 11.66 5.19 4.50 4.13 4.05 3.97 3.48</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="10">12 13 22 23 25 27 20 14 21 11</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.814</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">48</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="10">31.17 25.68 6.53 6.43 6.43 5.39 2.13 2.01 1.76 1.71</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="10">25 27 23 22 15 17 12 13 21 20</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.794</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">49</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">18.84 17.82 12.60 12.06 7.57 6.80 3.16 3.05 1.88 1.81 1.78 1.74 1.70 1.33 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
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