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                  <bond atomRefs2="a72 a58" order="S"/>
                  <bond atomRefs2="a76 a59" order="S"/>
                  <bond atomRefs2="a100 a60" order="S"/>
                  <bond atomRefs2="a105 a60" order="S"/>
                  <bond atomRefs2="a90 a61" order="S"/>
                  <bond atomRefs2="a97 a61" order="S"/>
                  <bond atomRefs2="a100 a61" order="S"/>
                  <bond atomRefs2="a85 a62" order="S"/>
                  <bond atomRefs2="a88 a62" order="S"/>
                  <bond atomRefs2="a102 a62" order="S"/>
                  <bond atomRefs2="a68 a63" order="S"/>
                  <bond atomRefs2="a91 a63" order="S"/>
                  <bond atomRefs2="a93 a63" order="S"/>
                  <bond atomRefs2="a105 a63" order="S"/>
                  <bond atomRefs2="a68 a64" order="S"/>
                  <bond atomRefs2="a99 a64" order="S"/>
                  <bond atomRefs2="a96 a65" order="S"/>
                  <bond atomRefs2="a67 a66" order="S"/>
                  <bond atomRefs2="a78 a66" order="S"/>
                  <bond atomRefs2="a94 a67" order="S"/>
                  <bond atomRefs2="a97 a67" order="S"/>
                  <bond atomRefs2="a81 a69" order="S"/>
                  <bond atomRefs2="a83 a69" order="S"/>
                  <bond atomRefs2="a84 a69" order="S"/>
                  <bond atomRefs2="a92 a69" order="S"/>
                  <bond atomRefs2="a79 a70" order="S"/>
                  <bond atomRefs2="a87 a70" order="S"/>
                  <bond atomRefs2="a90 a70" order="S"/>
                  <bond atomRefs2="a92 a70" order="S"/>
                  <bond atomRefs2="a80 a71" order="S"/>
                  <bond atomRefs2="a81 a71" order="S"/>
                  <bond atomRefs2="a82 a71" order="S"/>
                  <bond atomRefs2="a85 a71" order="S"/>
                  <bond atomRefs2="a91 a71" order="S"/>
                  <bond atomRefs2="a104 a73" order="S"/>
                  <bond atomRefs2="a103 a74" order="S"/>
                  <bond atomRefs2="a80 a77" order="S"/>
                  <bond atomRefs2="a83 a77" order="S"/>
                  <bond atomRefs2="a98 a77" order="S"/>
                  <bond atomRefs2="a99 a77" order="S"/>
                  <bond atomRefs2="a101 a77" order="S"/>
                  <bond atomRefs2="a79 a78" order="S"/>
                  <bond atomRefs2="a84 a78" order="S"/>
                  <bond atomRefs2="a88 a78" order="S"/>
                  <bond atomRefs2="a89 a78" order="S"/>
                  <bond atomRefs2="a87 a86" order="S"/>
                  <bond atomRefs2="a101 a86" order="S"/>
                  <bond atomRefs2="a96 a95" order="S"/>
                  <bond atomRefs2="a102 a96" order="S"/>
               </bondArray>
               <formula concise="H2O79P2Tc4W20"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">5398.580018</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2O4P.2H2O.69O.4Tc.20W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q2*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+2;;;;;;;;;;;;;;;;;;;;/p-2/rHO40PTc2W10.HO39PTc2W10/c1-41(2,3)16-43(5)21-48(10)27-44(6)17-42(4)18-45(7,25-44)28-49(11,22-43,35-48)39-53(15,32-45)34-47(9,20-42)26-46(8,19-42)29-50(12,23-43,36-51(13,24-43,30-47)40-53)38-52(14,31-44,33-46)37-48;1-40(2,3)15-42(4)20-47(9)26-43(5)16-41-17-44(6,24-43)27-48(10,21-42,34-47)38-52(14,31-44)33-46(8,19-41)25-45(7,18-41)28-49(11,22-42,35-50(12,23-42,29-46)39-52)37-51(13,30-43,32-45)36-47/h5H;4H">
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters2">
                  <list cmlx:templateRef="scf"/>
                  <list cmlx:templateRef="spin">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Unrestricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoArea">3345.49225219</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">9005.92329947</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">Water</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="W" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Tungsten</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Tc" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Technetium</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="P" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Phosphorus</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="253" startLine="252"/>
                  <list cmlx:templateRef="spin" endLine="257" startLine="255">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">UNrestricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="266" startLine="259">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
            </module>
            <module cmlx:templateRef="input.file" dictRef="cc:inputFile">
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Task SinglePoint</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">System</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Atoms</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 5.986921389026632 3.578317670558842 -0.05082047494317266 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 7.878239683213952 1.749008244683522 2.643975607930868 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 4.190557296694682 1.876056634670972 -2.543198605081213 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 7.747674051617013 1.850616816258602 -2.523756665288203 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 4.083823407842922 1.739324549097712 2.607117516373867 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -11.34010283500283 -0.01683279271862848 -0.1570340938577228 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 11.37029716057678 -0.01683279271862848 -0.1570340938577228 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Tc 9.399754963673912 -0.01050041407530777 0.1953430992385563 adf.R=1.967</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.701815501113378 0.008318633630602257 0.8718370180759472 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Tc 2.484825324348342 0.01059807792651224 0.1257729334854876 adf.R=1.967</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.648025121281618 3.453808295599432 -1.557471623129423 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        P 6.010675053028362 -0.0004963425815178724 0.07112978992395647 adf.R=1.850</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 5.972826530619412 1.662339148044532 3.053637240346678 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.848567471003022 0.01183578228596183 3.486964116409506 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 5.957787851070302 2.103287304103712 -3.336834951218873 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 8.036117546070113 -0.001195191573128085 3.515958563689576 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.623257189882692 3.442725080962601 -1.457404209109973 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.305560019569262 -0.0003665576424083383 -3.046195454622843 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.207118657638092 2.566211866388202 -3.814263462329793 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 7.298632570396912 2.985798768098872 1.218309451740407 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 7.294567358964573 3.455786215603402 -1.478018369213753 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.647117589822452 2.990778223703822 1.200052745777146 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.880284521442052 1.385328909789692 -1.283324129759113 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 9.447089922547192 1.400084948720462 1.667182970641937 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 7.546615121073152 -0.01047594312963795 -3.082429585108113 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.803736416179262 0.004787991029291838 1.042802017665757 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.6290253620895978 0.01899322242418222 -0.2372870731382122 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 7.335479851746753 -0.003162565120698346 0.9255514372796974 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.512303854406822 1.406384518524082 1.586284827630196 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 8.757138628528182 2.525907031700662 -3.785741157838743 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 8.985630428918821 1.341032660621932 -1.247371466661713 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 8.455279510030191 2.836686321628352 3.884553644283097 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.503870695453992 -1.380459572003448 1.590833344545066 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 5.985081250714822 1.269222101651152 -0.8279745170274033 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 5.985394264325063 5.302948075980721 0.2219415554735971 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.246565555251007 2.563168514090002 -3.913529078210813 adf.R=1.517</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Engine ADF</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Basis</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Type TZP</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Core Small</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    SpinPolarization 2</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    XC</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Hybrid PBE0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Unrestricted Yes</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Solvation</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Surf Delley</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Solv name=Water cav0=0.0 cav1=0.0067639</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Charged method=CONJ</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C-Mat POT</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        SCF VAR ALL </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        CSMRSP</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    NumericalQuality Good</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">EndEngine</scalar>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="adf">
               <module cmlx:templateRef="adf.runtype">
                  <module cmlx:templateRef="symmetry">
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                     <scalar dataType="xsd:integer" dictRef="a:charge">-14</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:spinPolarization">2</scalar>
                  </module>
               </module>
            </module>
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                  <bond atomRefs2="a97 a61" order="S"/>
                  <bond atomRefs2="a100 a61" order="S"/>
                  <bond atomRefs2="a85 a62" order="S"/>
                  <bond atomRefs2="a88 a62" order="S"/>
                  <bond atomRefs2="a102 a62" order="S"/>
                  <bond atomRefs2="a68 a63" order="S"/>
                  <bond atomRefs2="a91 a63" order="S"/>
                  <bond atomRefs2="a93 a63" order="S"/>
                  <bond atomRefs2="a105 a63" order="S"/>
                  <bond atomRefs2="a68 a64" order="S"/>
                  <bond atomRefs2="a99 a64" order="S"/>
                  <bond atomRefs2="a96 a65" order="S"/>
                  <bond atomRefs2="a67 a66" order="S"/>
                  <bond atomRefs2="a78 a66" order="S"/>
                  <bond atomRefs2="a94 a67" order="S"/>
                  <bond atomRefs2="a97 a67" order="S"/>
                  <bond atomRefs2="a81 a69" order="S"/>
                  <bond atomRefs2="a83 a69" order="S"/>
                  <bond atomRefs2="a84 a69" order="S"/>
                  <bond atomRefs2="a92 a69" order="S"/>
                  <bond atomRefs2="a79 a70" order="S"/>
                  <bond atomRefs2="a87 a70" order="S"/>
                  <bond atomRefs2="a90 a70" order="S"/>
                  <bond atomRefs2="a92 a70" order="S"/>
                  <bond atomRefs2="a80 a71" order="S"/>
                  <bond atomRefs2="a81 a71" order="S"/>
                  <bond atomRefs2="a82 a71" order="S"/>
                  <bond atomRefs2="a85 a71" order="S"/>
                  <bond atomRefs2="a91 a71" order="S"/>
                  <bond atomRefs2="a104 a73" order="S"/>
                  <bond atomRefs2="a103 a74" order="S"/>
                  <bond atomRefs2="a80 a77" order="S"/>
                  <bond atomRefs2="a83 a77" order="S"/>
                  <bond atomRefs2="a98 a77" order="S"/>
                  <bond atomRefs2="a99 a77" order="S"/>
                  <bond atomRefs2="a101 a77" order="S"/>
                  <bond atomRefs2="a79 a78" order="S"/>
                  <bond atomRefs2="a84 a78" order="S"/>
                  <bond atomRefs2="a88 a78" order="S"/>
                  <bond atomRefs2="a89 a78" order="S"/>
                  <bond atomRefs2="a87 a86" order="S"/>
                  <bond atomRefs2="a101 a86" order="S"/>
                  <bond atomRefs2="a96 a95" order="S"/>
                  <bond atomRefs2="a102 a96" order="S"/>
               </bondArray>
               <formula concise="H2O79P2Tc4W20"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">5398.580018</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2O4P.2H2O.69O.4Tc.20W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q2*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+2;;;;;;;;;;;;;;;;;;;;/p-2/rHO40PTc2W10.HO39PTc2W10/c1-41(2,3)16-43(5)21-48(10)27-44(6)17-42(4)18-45(7,25-44)28-49(11,22-43,35-48)39-53(15,32-45)34-47(9,20-42)26-46(8,19-42)29-50(12,23-43,36-51(13,24-43,30-47)40-53)38-52(14,31-44,33-46)37-48;1-40(2,3)15-42(4)20-47(9)26-43(5)16-41-17-44(6,24-43)27-48(10,21-42,34-47)38-52(14,31-44)33-46(8,19-41)25-45(7,18-41)28-49(11,22-42,35-50(12,23-42,29-46)39-52)37-51(13,30-43,32-45)36-47/h5H;4H">
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            </molecule>
            <propertyList>
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                  <scalar>300005.88119500</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>5149.29381000</scalar>
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                  <scalar>306600.69821501</scalar>
               </property>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="atomic.charges.spin" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="spin">
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                     <array dataType="xsd:string" dictRef="cc:elementType" size="107">W W W W W O O Tc O Tc O P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O W W Tc W W O O W O W W W W W W W W W W O O O O O O O Tc O O O O O O O O O P O O O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="107">2.622287 2.594950 2.585844 2.591336 2.599733 -0.806437 -0.806822 2.591301 -1.095104 2.152708 -1.013342 2.044387 -1.031606 -1.025837 -1.040259 -1.031800 -1.022408 -1.041458 -0.926696 -1.022427 -1.017806 -1.021443 -1.181364 -1.117888 -1.041960 -1.088572 -1.166671 -1.124644 -1.164058 -0.907551 -1.128312 -0.889386 -1.163942 -1.054874 -0.877081 -0.890652 -0.908470 -0.886151 -1.125302 -1.054898 -1.020650 -1.128245 -0.885775 -1.125001 -1.111686 -0.863063 -1.120018 -1.031614 -1.040249 -1.022390 -0.862977 -0.926698 -1.022417 -1.017777 -1.021433 -0.907454 -0.889398 -0.877031 -0.908453 2.620866 2.611515 2.616451 2.591902 2.606006 -1.056145 -1.035184 2.596398 -1.031407 2.620903 2.611347 2.592115 2.622281 2.594889 2.585797 2.591386 2.599749 2.606206 2.596544 -1.029661 -1.031313 -1.011774 -0.900525 -1.013338 -1.020636 -1.124834 2.694076 -1.111792 -1.119923 -0.891440 -1.023663 -1.041785 -1.021457 -0.900623 -0.891313 -1.056112 2.045773 -1.029578 -0.890290 -1.033855 -1.021422 -1.124826 -1.117145 -1.181253 -1.117964 -1.011731 0.053616 0.058172</array>
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                     <array dataType="xsd:double" dictRef="a:mdcq" size="107">2.130351 2.123211 2.127688 2.122978 2.128732 -0.984705 -0.966053 1.894062 -0.867229 1.591668 -0.869878 1.584945 -0.856262 -0.889047 -0.902903 -0.894418 -0.874248 -0.881610 -0.792610 -0.856588 -0.873295 -0.847749 -0.990819 -0.960635 -0.880977 -0.849133 -1.010316 -0.851630 -0.976027 -0.768543 -0.940015 -0.748783 -0.975347 -0.827625 -0.740393 -0.749209 -0.773448 -0.747587 -0.934389 -0.827684 -0.852977 -0.940174 -0.747022 -0.955787 -0.928163 -0.723624 -0.939844 -0.856317 -0.902908 -0.874309 -0.723502 -0.792635 -0.856462 -0.873171 -0.847805 -0.768428 -0.748794 -0.740361 -0.773514 2.127918 2.120890 1.946230 2.119490 2.125150 -0.828337 -0.908048 2.118759 -0.893423 2.127922 2.120599 2.119761 2.130343 2.123271 2.127528 2.123109 2.128675 2.125230 2.118771 -0.853730 -0.893364 -0.872610 -0.758134 -0.869964 -0.852808 -0.956212 2.068471 -0.927826 -0.939812 -0.750132 -0.891660 -0.876668 -0.854898 -0.758240 -0.749954 -0.828241 1.579026 -0.853651 -0.748807 -0.875454 -0.854721 -0.933488 -0.856026 -0.990405 -0.960927 -0.872689 0.398080 0.412320</array>
                  </list>
               </module>
               <module cmlx:templateRef="spin.density" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="spinDensity">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="107">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="107">W W W W W O O Tc O Tc O P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O W W Tc W W O O W O W W W W W W W W W W O O O O O O O Tc O O O O O O O O O P O O O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="107">-0.013514 0.011428 -0.024410 -0.012197 -0.040777 0.127699 -0.000324 -0.001495 0.012327 -0.662335 -0.005909 0.002278 -0.002599 -0.035815 -0.003608 -0.001052 -0.001625 -0.031713 0.009512 -0.004935 -0.005124 -0.001061 -0.019261 0.044738 -0.001594 0.001033 0.235613 0.000883 -0.025099 -0.017065 -0.051553 0.007478 -0.025387 -0.000548 0.000596 0.006788 -0.001792 0.003766 0.014623 0.000806 0.001018 0.050746 0.003558 0.080095 0.024144 0.001481 0.073702 -0.002050 -0.002839 -0.001696 0.001503 0.009825 -0.004779 -0.004983 -0.001196 0.018235 -0.006533 0.000581 -0.001821 -0.029236 0.000114 1.711203 -0.036676 -0.003251 0.000587 -0.014596 -0.031187 -0.005506 -0.028840 0.000508 -0.036071 -0.013917 -0.008588 -0.024254 0.015202 -0.041026 -0.003581 -0.030452 -0.005915 -0.005387 0.001511 0.017488 -0.005823 0.001029 0.079832 0.667739 0.025342 0.073358 0.007535 -0.002677 -0.015269 -0.004779 0.017515 0.007575 0.000587 0.002459 -0.006022 0.006325 -0.008965 -0.004866 0.013531 0.036999 -0.019223 -0.044618 0.001529 0.000094 0.014896</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="107">-0.011743 0.008976 -0.023146 -0.010278 -0.034386 0.197902 -0.000355 -0.001061 0.022672 -0.547127 -0.006158 -0.000647 -0.001900 -0.036017 -0.003929 -0.000950 -0.004029 -0.029484 0.009028 -0.004280 -0.005336 -0.003593 -0.028597 0.038264 -0.001711 -0.005232 0.244647 0.001392 -0.060304 -0.018112 -0.049162 0.007952 -0.060639 -0.002497 -0.000170 0.006465 -0.003653 0.003371 0.037467 -0.000758 0.002291 0.048306 0.003139 0.128189 0.035866 0.000193 0.130241 -0.001541 -0.003853 -0.004176 0.000196 0.009303 -0.004396 -0.004472 -0.003689 0.019136 -0.006990 -0.000204 -0.003666 -0.023887 0.001272 1.312897 -0.028000 -0.002429 0.004586 -0.009958 -0.020477 -0.006884 -0.023551 0.001616 -0.027499 -0.012024 -0.006790 -0.023125 0.012220 -0.034507 -0.002693 -0.019856 -0.006701 -0.006749 0.000501 0.016057 -0.006090 0.002339 0.127976 0.546938 0.036768 0.129926 0.006078 -0.002822 -0.011764 -0.003057 0.016057 0.006088 0.004575 0.006211 -0.006813 0.005972 -0.006667 -0.003146 0.036335 0.073183 -0.028661 -0.038192 0.000490 0.000004 0.047497</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="107">-0.011811 0.009933 -0.023860 -0.008221 -0.032377 0.197503 -0.000311 -0.001222 0.021970 -0.554012 -0.006845 -0.000242 -0.001335 -0.037132 -0.004142 -0.001180 -0.007079 -0.033182 0.010503 -0.004387 -0.004359 -0.004610 -0.019975 0.042542 -0.002267 -0.002300 0.254542 0.001997 -0.067139 -0.018262 -0.059734 0.007699 -0.067389 -0.003499 0.000069 0.006646 -0.001951 0.002921 0.038236 -0.001042 0.003792 0.058598 0.002683 0.131434 0.034566 0.001092 0.144779 -0.001155 -0.004628 -0.007194 0.001103 0.010784 -0.005232 -0.006118 -0.004641 0.019547 -0.006382 0.000051 -0.001954 -0.022746 0.001071 1.317501 -0.029222 -0.003239 0.005967 -0.016317 -0.024528 -0.007575 -0.022393 0.001468 -0.028715 -0.011997 -0.007281 -0.023650 0.010521 -0.032498 -0.003479 -0.023887 -0.008525 -0.007423 0.000869 0.015579 -0.006743 0.003834 0.131219 0.553226 0.035490 0.144422 0.004821 -0.007231 -0.015515 -0.000711 0.015591 0.004833 0.005939 0.006623 -0.008662 0.006148 -0.010275 -0.000815 0.036841 0.062893 -0.020031 -0.042416 0.000833 0.000079 0.034286</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-815.164597</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">901.496936</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">40.594324</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1171.336998</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-177.344062</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">0.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1221.754387</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="107">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="107">W W W W W O O Tc O Tc O P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O W W Tc W W O O W O W W W W W W W W W W O O O O O O O Tc O O O O O O O O O P O O O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="107">2.71053288 2.62635222 2.64719990 2.65582575 2.63846605 -0.92027370 -0.91420842 2.06165330 -1.12055112 1.51101054 -1.07611630 2.61746767 -1.07206625 -1.08854286 -1.10163402 -1.08720054 -1.08260984 -1.07766450 -0.92725275 -1.05869259 -1.08002703 -1.05740417 -1.05138904 -1.03562656 -1.07374820 -1.09125759 -0.87820698 -1.16094584 -1.05438251 -0.91297776 -1.02579638 -0.89840323 -1.05425501 -1.11925125 -0.88845615 -0.89761756 -0.91463762 -0.89636907 -1.03758126 -1.11927272 -1.05765814 -1.02585556 -0.89612805 -1.03032930 -1.03980239 -0.87653359 -1.03944786 -1.07207934 -1.10159810 -1.08260187 -0.87646390 -0.92724004 -1.05869740 -1.08002382 -1.05737934 -0.91292353 -0.89839184 -0.88841266 -0.91462039 2.71336420 2.66677885 2.11643309 2.66258006 2.68478627 -1.11898564 -1.08807294 2.63548611 -1.09406668 2.71339571 2.66640358 2.66303872 2.71049480 2.62624628 2.64704779 2.65602125 2.63855286 2.68516737 2.63535785 -1.06746559 -1.09395603 -1.07386031 -0.90733308 -1.07612073 -1.05759200 -1.03035406 2.03470971 -1.03936984 -1.03946917 -0.90181655 -1.08111090 -1.07416719 -1.05984368 -0.90739054 -0.90179857 -1.11892062 2.60657111 -1.06741920 -0.89735443 -1.06833420 -1.05985700 -1.03780762 -1.15337026 -1.05133462 -1.03560106 -1.07377201 0.27830305 0.27790352</array>
                        <array dataType="xsd:double" dictRef="a:spinDensity" size="107">-0.01766917 0.01290100 -0.03314105 -0.01238082 -0.05292118 0.05057155 -0.00040752 -0.00221245 -0.00379876 -0.80144291 -0.00371895 0.00074972 -0.00250204 -0.03339717 -0.00311167 -0.00071682 0.00239773 -0.02990203 0.01087823 -0.00461330 -0.00435538 0.00436986 0.01082683 0.02184846 -0.00122802 0.00319566 0.21909712 0.00008079 0.01942082 -0.01687071 -0.02201351 0.00728748 0.01920503 -0.00052152 0.00124724 0.00689155 0.00029887 0.00369103 -0.00137360 0.00019586 0.00658284 0.02125861 0.00350329 0.02893636 0.00818410 0.00284731 0.02950819 -0.00147746 -0.00225468 0.00229910 0.00288791 0.01121066 -0.00414753 -0.00483676 0.00426733 0.01789958 -0.00645091 0.00124527 0.00026111 -0.03865681 -0.00083138 2.03882114 -0.04886822 -0.00347747 0.00039015 -0.01233027 -0.04234980 -0.00363026 -0.03812877 -0.00036119 -0.04807846 -0.01809715 -0.00909372 -0.03289678 0.01687710 -0.05312175 -0.00384655 -0.04138776 -0.00455498 -0.00353617 0.00713925 0.01947521 -0.00362814 0.00650410 0.02860148 0.76987475 0.00885167 0.02909518 0.00917881 -0.00159026 -0.01223778 -0.00331144 0.01952862 0.00925484 0.00039079 0.00284257 -0.00462851 0.00645164 -0.00941639 -0.00337370 -0.00193080 -0.00636939 0.01091266 -0.02172357 0.00723071 0.00014421 0.01131203</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.46385065 -0.01213815 1.81939413</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.819435</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1746.87184237 0.32325173 38.23668685 899.98117293 0.02470222 846.89066944</array>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2expected">5.54318438</scalar>
               </module>
               <module cmlx:templateRef="orbital.energies.spin.zora"
                       dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A</array>
                     <array dataType="xsd:string" dictRef="cc:spin" size="5226">A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B</array>
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                          dictRef="cc:potentialEnergy"
                          units="nonsi:electronvolt">-1221.754387</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-14</scalar>
               </module>
               <module cmlx:templateRef="fit.test">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000138272</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00101288984133</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00039486499966</scalar>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="107">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="107">W W W W W O O Tc O Tc O P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O W W Tc W W O O W O W W W W W W W W W W O O O O O O O Tc O O O O O O O O O P O O O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="107">2.7105 2.6264 2.6472 2.6558 2.6385 -0.9203 -0.9142 2.0617 -1.1206 1.5110 -1.0761 2.6175 -1.0721 -1.0885 -1.1016 -1.0872 -1.0826 -1.0777 -0.9273 -1.0587 -1.0800 -1.0574 -1.0514 -1.0356 -1.0737 -1.0913 -0.8782 -1.1609 -1.0544 -0.9130 -1.0258 -0.8984 -1.0543 -1.1193 -0.8885 -0.8976 -0.9146 -0.8964 -1.0376 -1.1193 -1.0577 -1.0259 -0.8961 -1.0303 -1.0398 -0.8765 -1.0394 -1.0721 -1.1016 -1.0826 -0.8765 -0.9272 -1.0587 -1.0800 -1.0574 -0.9129 -0.8984 -0.8884 -0.9146 2.7134 2.6668 2.1164 2.6626 2.6848 -1.1190 -1.0881 2.6355 -1.0941 2.7134 2.6664 2.6630 2.7105 2.6262 2.6470 2.6560 2.6386 2.6852 2.6354 -1.0675 -1.0940 -1.0739 -0.9073 -1.0761 -1.0576 -1.0304 2.0347 -1.0394 -1.0395 -0.9018 -1.0811 -1.0742 -1.0598 -0.9074 -0.9018 -1.1189 2.6066 -1.0674 -0.8974 -1.0683 -1.0599 -1.0378 -1.1534 -1.0513 -1.0356 -1.0738 0.2783 0.2779</array>
                        <array dataType="xsd:double" dictRef="a:spinDensity" size="107">-0.0177 0.0129 -0.0331 -0.0124 -0.0529 0.0506 -0.0004 -0.0022 -0.0038 -0.8014 -0.0037 0.0007 -0.0025 -0.0334 -0.0031 -0.0007 0.0024 -0.0299 0.0109 -0.0046 -0.0044 0.0044 0.0108 0.0218 -0.0012 0.0032 0.2191 0.0001 0.0194 -0.0169 -0.0220 0.0073 0.0192 -0.0005 0.0012 0.0069 0.0003 0.0037 -0.0014 0.0002 0.0066 0.0213 0.0035 0.0289 0.0082 0.0028 0.0295 -0.0015 -0.0023 0.0023 0.0029 0.0112 -0.0041 -0.0048 0.0043 0.0179 -0.0065 0.0012 0.0003 -0.0387 -0.0008 2.0388 -0.0489 -0.0035 0.0004 -0.0123 -0.0423 -0.0036 -0.0381 -0.0004 -0.0481 -0.0181 -0.0091 -0.0329 0.0169 -0.0531 -0.0038 -0.0414 -0.0046 -0.0035 0.0071 0.0195 -0.0036 0.0065 0.0286 0.7699 0.0089 0.0291 0.0092 -0.0016 -0.0122 -0.0033 0.0195 0.0093 0.0004 0.0028 -0.0046 0.0065 -0.0094 -0.0034 -0.0019 -0.0064 0.0109 -0.0217 0.0072 0.0001 0.0113</array>
                        <array dataType="xsd:string" dictRef="a:spin" size="214">A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="214">1.0306 1.0312 1.0390 1.0386 1.0310 1.0327 1.0337 1.0336 1.0360 1.0369 0.9465 0.9444 0.9449 0.9449 0.9864 0.9868 0.9532 0.9535 1.0345 1.0678 0.9745 0.9746 1.2111 1.2107 0.9699 0.9698 0.9738 0.9746 0.9730 0.9730 0.9732 0.9733 0.9739 0.9737 0.9681 0.9688 0.9850 0.9847 0.9700 0.9701 0.9744 0.9745 0.9706 0.9703 0.9740 0.9727 0.9758 0.9763 0.9692 0.9692 0.9533 0.9517 0.9918 0.9879 0.9568 0.9568 0.9768 0.9749 0.9860 0.9863 0.9743 0.9736 0.9873 0.9872 0.9768 0.9750 0.9538 0.9538 0.9879 0.9879 0.9874 0.9873 0.9859 0.9859 0.9876 0.9875 0.9741 0.9744 0.9538 0.9538 0.9703 0.9698 0.9736 0.9744 0.9876 0.9875 0.9733 0.9741 0.9770 0.9776 0.9889 0.9888 0.9760 0.9765 0.9699 0.9698 0.9729 0.9730 0.9739 0.9737 0.9889 0.9888 0.9850 0.9847 0.9701 0.9701 0.9744 0.9745 0.9707 0.9703 0.9863 0.9860 0.9872 0.9873 0.9879 0.9879 0.9859 0.9859 1.0294 1.0307 1.0333 1.0338 1.0002 0.9647 1.0310 1.0330 1.0305 1.0308 0.9536 0.9536 0.9727 0.9730 1.0364 1.0382 0.9737 0.9738 1.0294 1.0307 1.0333 1.0339 1.0310 1.0329 1.0306 1.0312 1.0386 1.0391 1.0311 1.0327 1.0336 1.0337 1.0360 1.0369 1.0305 1.0308 1.0365 1.0382 0.9698 0.9698 0.9737 0.9738 0.9750 0.9746 0.9867 0.9863 0.9745 0.9746 0.9703 0.9698 0.9733 0.9741 1.0105 0.9977 0.9770 0.9776 0.9760 0.9765 0.9874 0.9871 0.9741 0.9742 0.9688 0.9692 0.9701 0.9700 0.9867 0.9862 0.9874 0.9872 0.9536 0.9536 1.2123 1.2122 0.9698 0.9698 0.9874 0.9873 0.9690 0.9693 0.9701 0.9700 0.9742 0.9745 0.9564 0.9571 0.9740 0.9727 0.9763 0.9758 0.9750 0.9746 0.3067 0.3065 0.3115 0.3015</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="214">3.0433 3.0442 3.0564 3.0558 3.0476 3.0483 3.0485 3.0484 3.0516 3.0553 2.5203 2.4763 2.4954 2.4959 3.0144 3.0145 2.5853 2.5895 3.0283 3.0375 2.5465 2.5500 3.5707 3.5717 2.5512 2.5539 2.5386 2.5713 2.5623 2.5654 2.5554 2.5561 2.5539 2.5511 2.5419 2.5710 2.4667 2.4559 2.5425 2.5471 2.5479 2.5522 2.5461 2.5413 2.5402 2.5278 2.5338 2.5135 2.5529 2.5541 2.5733 2.5729 2.5439 2.3276 2.6029 2.6029 2.5444 2.5232 2.4444 2.4611 2.5105 2.5294 2.4476 2.4404 2.5443 2.5233 2.5863 2.5868 2.4388 2.4376 2.4471 2.4403 2.4538 2.4535 2.4446 2.4409 2.5262 2.5280 2.5867 2.5865 2.5476 2.5407 2.5290 2.5109 2.4443 2.4408 2.5365 2.5091 2.5294 2.5209 2.4324 2.4296 2.5398 2.5107 2.5517 2.5534 2.5628 2.5649 2.5538 2.5512 2.4324 2.4295 2.4668 2.4557 2.5428 2.5468 2.5477 2.5524 2.5460 2.5414 2.4616 2.4438 2.4408 2.4471 2.4388 2.4375 2.4538 2.4536 3.0417 3.0435 3.0514 3.0517 3.0388 3.0014 3.0453 3.0472 3.0466 3.0462 2.5866 2.5862 2.5507 2.5628 3.0519 3.0535 2.5576 2.5610 3.0418 3.0436 3.0514 3.0518 3.0453 3.0472 3.0433 3.0442 3.0560 3.0564 3.0477 3.0482 3.0487 3.0482 3.0515 3.0552 3.0466 3.0462 3.0520 3.0536 2.5481 2.5526 2.5576 2.5609 2.5502 2.5427 2.4591 2.4398 2.5466 2.5500 2.5475 2.5407 2.5364 2.5093 3.0528 3.0465 2.5295 2.5204 2.5396 2.5110 2.4502 2.4412 2.5508 2.5524 2.5482 2.5599 2.5439 2.5471 2.4592 2.4398 2.4502 2.4411 2.5866 2.5862 3.5783 3.5760 2.5480 2.5526 2.4467 2.4403 2.5464 2.5555 2.5439 2.5472 2.5260 2.5284 2.5956 2.6039 2.5402 2.5277 2.5135 2.5337 2.5501 2.5426 0.0542 0.0542 0.0552 0.0538</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="214">1.5464 1.5624 1.5827 1.5708 1.5658 1.5965 1.5684 1.5809 1.5515 1.5997 0.0187 0.0141 0.0165 0.0165 2.4672 2.4690 0.0199 0.0192 2.2810 3.0399 0.0152 0.0153 0.4098 0.4085 0.0137 0.0136 0.0152 0.0150 0.0140 0.0140 0.0146 0.0146 0.0147 0.0153 0.0138 0.0140 0.0174 0.0176 0.0145 0.0145 0.0155 0.0155 0.0141 0.0149 0.0169 0.0198 0.0191 0.0171 0.0142 0.0142 0.0207 0.0194 0.0130 0.0141 0.0208 0.0208 0.0156 0.0193 0.0177 0.0175 0.0170 0.0209 0.0179 0.0180 0.0156 0.0193 0.0193 0.0193 0.0181 0.0181 0.0177 0.0178 0.0177 0.0177 0.0179 0.0179 0.0178 0.0170 0.0193 0.0193 0.0143 0.0150 0.0209 0.0170 0.0179 0.0179 0.0198 0.0175 0.0176 0.0173 0.0184 0.0185 0.0186 0.0177 0.0137 0.0136 0.0140 0.0140 0.0147 0.0153 0.0184 0.0185 0.0174 0.0176 0.0145 0.0145 0.0155 0.0155 0.0141 0.0149 0.0175 0.0177 0.0180 0.0179 0.0181 0.0181 0.0177 0.0177 1.5373 1.5728 1.5659 1.5659 3.4221 1.4562 1.5525 1.5975 1.5631 1.5668 0.0195 0.0195 0.0144 0.0144 1.5574 1.5962 0.0139 0.0140 1.5375 1.5726 1.5662 1.5657 1.5527 1.5970 1.5462 1.5627 1.5726 1.5808 1.5658 1.5966 1.5827 1.5664 1.5514 1.5998 1.5628 1.5668 1.5577 1.5957 0.0135 0.0136 0.0139 0.0140 0.0153 0.0161 0.0176 0.0179 0.0152 0.0153 0.0143 0.0150 0.0198 0.0175 2.8043 2.0535 0.0176 0.0173 0.0186 0.0177 0.0179 0.0180 0.0148 0.0148 0.0140 0.0142 0.0142 0.0144 0.0176 0.0179 0.0179 0.0180 0.0195 0.0195 0.4076 0.4070 0.0135 0.0136 0.0178 0.0178 0.0140 0.0141 0.0142 0.0144 0.0178 0.0170 0.0216 0.0189 0.0169 0.0198 0.0171 0.0191 0.0153 0.0161 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="214">7.0156 7.0157 7.0152 7.0151 7.0154 7.0154 7.0153 7.0154 7.0152 7.0153 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 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 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 7.0155 7.0156 7.0156 7.0156 0.0000 0.0000 7.0155 7.0154 7.0156 7.0156 0.0000 0.0000 0.0000 0.0000 7.0154 7.0155 0.0000 0.0000 7.0155 7.0156 7.0156 7.0156 7.0155 7.0154 7.0156 7.0157 7.0151 7.0152 7.0154 7.0154 7.0154 7.0153 7.0152 7.0153 7.0156 7.0156 7.0154 7.0155 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 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="sfo.population">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.739</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">324</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">11.24 9.53 9.00 8.93 8.64 8.01 4.53 4.49 4.46 4.46 4.45 4.27 4.27 4.20</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 2 3 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:x P:x P:y P:y S S S P:z S S P:z S P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-10.027 -10.027 -10.027 -10.027 -15.731 3.851 -26.921 -10.027 -26.921 -26.921 -10.027 -26.921 -10.027 -10.027</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">1.33 1.33 1.33 1.33 2.00 0.00 2.00 1.33 2.00 2.00 1.33 2.00 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">96 23 72 90 105 105 23 96 90 72 23 96 90 72</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">O O O O P P 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">-16.444</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">325</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">12.60 9.15 9.09 8.62 7.87 7.23 4.83 4.70 4.47 4.47 4.44 4.27 4.21 4.21</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 2 3 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:x P:y P:y S S P:x P:z P:z S S S S P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-10.027 -10.027 -10.027 -15.731 3.851 -10.027 -10.027 -10.027 -26.921 -26.921 -26.921 -26.921 -10.027 -10.027</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">1.33 1.33 1.33 2.00 0.00 1.33 1.33 1.33 2.00 2.00 2.00 2.00 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">40 52 46 104 104 38 40 38 38 52 46 40 46 52</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">O O O P P 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">-14.419</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">326</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">23.94 10.71 10.16 5.50 4.85 4.76 4.15 4.09 3.36 2.67 2.35 2.19 1.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 2 1 1 1 1 3 2 1 1 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:x P:z P:z P:x P:y P:y P:x P:x P:x P:z S D:xz P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-10.027 -10.027 -10.027 -5.665 -10.027 -10.027 -10.027 -10.027 2.733 -5.665 -26.921 -6.750 2.733</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 0.00 1.00 2.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">96 96 23 105 72 90 90 72 105 105 96 102 105</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">O O O P O O O O P P O Tc P</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.335</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">327</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">24.03 11.32 11.28 6.37 6.03 3.75 2.67 2.53 2.41 2.24 1.69 1.63 1.26</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 2 1 1 3 1 1 2 1 1 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:x P:y P:y P:z P:z P:z P:z P:x S P:x P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-10.027 -10.027 -10.027 -5.665 -10.027 -10.027 2.733 -10.027 -26.921 -5.665 -10.027 -10.027 2.733</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">1.33 1.33 1.33 1.00 1.33 1.33 0.00 1.33 2.00 1.00 1.33 1.33 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">23 72 90 105 23 96 105 96 23 105 72 90 105</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">O O O P O O P O O P O O P</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.297</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">328</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">14.54 14.40 9.85 9.83 9.02 6.20 6.13 3.24 1.89 1.87 1.37 1.36 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 2 1 1 3 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:z P:z P:y P:y P:y P:y P:y P:y S S D:yz D:yz P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-10.027 -10.027 -10.027 -10.027 -5.665 -10.027 -10.027 2.733 -26.921 -26.921 -4.411 -4.411 -10.027 -10.027</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">1.33 1.33 1.33 1.33 1.00 1.33 1.33 0.00 2.00 2.00 0.80 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">90 72 72 90 105 23 96 105 90 72 6 11 74 76</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">O O O O P O O P O O W W O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.202</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">329</scalar>
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                               units="nonsi:electronvolt">-4.411 -4.411 -4.411 -4.411 -10.027 1.722 -4.411 1.722 -4.411 -6.750 1.722 1.722 -4.411 -4.411 -4.411 -6.750 -4.411 -10.027 -10.027 -10.027</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">W W W W O W W W W Tc W W W W W Tc W O O O</array>
                     </list>
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                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.805</scalar>
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                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">682</scalar>
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                        <array dataType="xsd:double" dictRef="cc:percent" size="25">9.54 8.98 4.46 3.64 3.60 3.19 3.10 2.36 2.36 2.05 1.96 1.46 1.40 1.35 1.34 1.32 1.27 1.21 1.20 1.16 1.15 1.13 1.05 1.03 1.03</array>
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                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.665 -6.750 -6.750 -4.411 -4.411 1.722 1.722 -4.411 -4.411 1.722 1.722 1.722 1.722 -10.027 -6.402 11.931 -6.402 1.722 -10.027 1.722 -4.411 -4.411 -10.027 -10.027 -10.027</array>
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                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">105 102 103 7 12 12 7 20 10 9 19 8 13 85 7 105 12 20 73 10 6 11 55 50 50</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">P Tc Tc W W W W W W W W W W O W P W W O W W W O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.825</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">683</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">16.25 7.18 7.15 6.15 4.30 4.19 3.47 3.46 -2.89 -2.78 -2.69 1.74 1.73 1.72 1.71 1.71 1.52 1.50 -1.36 1.31 1.31 1.25 1.18 1.15 1.15 1.13 1.13</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 2 3 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 3 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">S D:x2-y2 D:x2-y2 S S P:x D:xz D:xz D:xz D:x2-y2 P:z D:x2-y2 D:x2-y2 D:xz D:x2-y2 D:xz P:z P:z P:z D:xz D:xz S P:z D:x2-y2 D:x2-y2 P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-6.581 -4.411 -4.411 3.073 1.164 -5.665 -4.411 -4.411 4.546 4.546 10.785 -4.411 -4.411 -4.411 -6.750 -4.411 -10.027 -10.027 -0.512 -4.411 -4.411 43.500 -10.027 -4.411 -4.411 -10.027 -0.512</array>
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                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">107 20 10 107 102 105 20 10 102 102 21 13 8 13 102 8 83 59 102 11 6 107 21 7 12 73 102</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">H W W H Tc P W W Tc Tc O W W W Tc W O O Tc W W H O W W O Tc</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.861</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">684</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">5.95 5.88 4.30 4.21 4.16 3.93 3.58 3.20 2.93 2.78 2.55 2.25 1.97 1.94 1.75 1.57 1.42 1.39 1.37 1.35 1.28 -1.27 1.11 1.11 1.11 1.10 1.06 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 2 1 1 1 1 3 1 1 1 1 3 3 1 1 2 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">D:x2-y2 D:x2-y2 D:xz D:xz D:xz D:xz S D:xz D:xz D:x2-y2 D:x2-y2 S D:x2-y2 D:x2-y2 D:xz D:xz S S D:x2-y2 D:x2-y2 D:xz P:z P:x P:z P:z P:z P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -5.732 -4.411 -4.411 -4.411 -4.411 1.164 -4.411 -4.411 -4.411 -4.411 1.722 1.722 -4.411 -4.411 4.546 -0.512 -10.027 -10.027 -10.027 -10.027 -10.027 -10.027</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">0.80 0.80 0.80 0.80 0.80 0.80 2.00 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.80 0.00 0.00 0.80 0.80 0.00 0.00 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">2 15 2 17 15 4 100 5 18 5 18 100 4 17 16 3 15 2 3 16 100 100 36 28 98 36 41 98</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">W W W W W W Tc W W W W Tc W W W W W W W W Tc Tc O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.899</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">685</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">10.89 5.32 5.19 4.69 4.64 4.33 3.55 3.55 3.00 2.98 2.96 2.85 2.80 -2.32 -1.94 -1.61 1.61 1.60 1.51 1.50 1.27 1.24 1.23</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 2 3 1 1 2 1 1 2 1 1 1 1 2 2 2 1 1 1 1 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">S S S D:xz D:xz P:x D:x2-y2 D:x2-y2 S D:xz D:xz D:x2-y2 D:x2-y2 D:xz D:x2-y2 P:z D:xz D:xz D:yz D:yz D:x2-y2 D:x2-y2 D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-6.581 -5.732 1.164 -4.411 -4.411 -5.665 -4.411 -4.411 3.073 -4.411 -4.411 -4.411 -4.411 4.546 4.546 10.785 -4.411 -4.411 -4.411 -4.411 4.727 4.727 4.546</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.00 2.00 0.00 0.80 0.80 1.00 0.80 0.80 0.00 0.80 0.80 0.80 0.80 0.00 0.00 0.00 0.80 0.80 0.80 0.80 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">107 102 102 9 19 105 12 7 107 12 7 9 19 102 102 21 6 11 8 13 13 8 103</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">H Tc Tc W W P W W H W W W W Tc Tc O W W W W W W Tc</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.045</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">686</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">13.22 9.96 6.94 6.44 3.68 3.35 2.96 2.85 1.86 1.78 1.60 1.37 1.32 1.21 1.21 1.16 1.14 1.13 1.11 1.10 1.09 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 2 1 1 1 1 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">D:yz P:y D:yz D:yz D:yz P:y S S S S D:xz D:xz D:yz D:xz P:y P:y D:yz D:xz P:y D:x2-y2 P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-6.750 -5.665 -4.411 -4.411 -6.750 -10.027 1.722 1.722 1.722 1.722 -4.411 -4.411 11.931 -4.411 -10.027 -10.027 -4.411 -4.411 -10.027 -4.411 -10.027 -10.027</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.00 1.00 0.80 0.80 1.00 1.33 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">101 104 18 5 100 26 4 17 18 5 17 4 104 14 49 71 4 1 41 1 45 71</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">Tc P W W Tc O W W W W W W P W O O W W O W O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.052</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">687</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">9.86 5.89 5.04 5.04 3.31 3.30 2.97 2.51 2.42 2.40 2.32 2.24 2.22 2.21 2.21 2.19 2.17 1.63 1.60 1.50 1.49 -1.29 -1.29 1.26 1.26 1.20 1.18 1.16 1.16 1.15 1.13 1.07 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">2 3 3 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">P:z S S S D:x2-y2 D:x2-y2 S D:yz D:yz D:yz D:yz D:xz D:xz D:x2-y2 P:y P:y D:x2-y2 D:xz D:xz D:x2-y2 D:x2-y2 S S D:x2-y2 D:x2-y2 P:y P:y P:y D:x2-y2 S P:y D:yz D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-5.665 1.164 1.722 1.722 -4.411 -4.411 -15.731 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -10.027 -10.027 -4.411 -4.411 -4.411 -4.411 -4.411 -6.402 -6.402 -4.411 -4.411 -10.027 -10.027 -10.027 11.931 3.851 -10.027 -4.411 -4.411</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">1.00 0.00 0.00 0.00 0.80 0.80 2.00 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 2.00 2.00 0.80 0.80 1.33 1.33 1.33 0.00 0.00 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">105 102 11 6 6 11 105 19 9 13 8 7 12 8 58 63 13 20 10 9 19 6 11 12 7 77 99 79 105 105 24 10 20</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">P Tc W W W W P W W W W W W W O O W W W W W W W W W O O O P P O W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.101</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">688</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">10.01 5.89 4.22 4.04 4.02 3.83 3.66 2.88 2.78 2.56 2.52 2.49 2.47 2.21 2.14 2.01 -1.95 1.73 1.69 1.63 1.53 1.51 1.51 -1.44 1.44 1.41 1.37 -1.30 -1.25 1.22 1.11 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">2 3 2 1 1 2 1 2 1 3 1 3 1 1 1 1 3 1 1 1 1 1 1 3 1 2 1 2 2 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">S S S S D:x2-y2 P:z D:x2-y2 P:x D:yz S D:x2-y2 S D:yz D:x2-y2 D:x2-y2 D:x2-y2 S P:y P:y D:xz D:xz D:xz D:xz S D:xz S D:xz S S D:x2-y2 D:yz S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-5.732 1.164 -5.732 -6.581 -4.411 -5.665 -4.411 -5.665 -4.411 1.722 -4.411 1.722 -4.411 -4.411 -4.411 -4.411 1.164 -10.027 -10.027 -4.411 -4.411 -4.411 -4.411 1.164 -4.411 -5.732 -4.411 -6.402 -6.402 -4.411 -4.411 3.073 -10.027</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">2.00 0.00 2.00 1.00 0.80 1.00 0.80 1.00 0.80 0.00 0.80 0.00 0.80 0.80 0.80 0.80 0.00 1.33 1.33 0.80 0.80 0.80 0.80 0.00 0.80 2.00 0.80 2.00 2.00 0.80 0.80 0.00 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">103 103 100 106 14 104 1 104 16 1 17 14 3 4 5 18 101 70 47 1 18 4 14 100 5 101 17 2 15 16 17 106 62</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">Tc Tc Tc H W P W P W W W W W W W W Tc O O W W W W Tc W Tc W W W W W H O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.139</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">689</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">4.31 4.10 3.61 3.13 2.84 2.60 2.49 2.47 2.44 2.34 2.30 2.22 2.17 2.14 1.81 1.79 1.76 1.69 1.62 1.55 1.52 1.34 1.34 1.20 1.16 1.11 1.10 1.10 1.06 1.05 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">2 1 2 2 3 1 1 2 1 1 1 1 1 1 3 3 2 1 1 1 1 1 1 1 1 1 3 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">P:x S S P:z S D:x2-y2 D:x2-y2 S D:yz D:xz D:xz D:xz D:yz D:xz S S P:x D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:xz D:xz D:yz S P:y S D:yz D:xz P:y D:xz D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-5.665 -6.581 -5.732 -5.665 1.164 -4.411 -4.411 -5.732 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 1.722 1.722 -5.665 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -6.581 -10.027 1.722 -4.411 4.546 -10.027 -4.411 -4.411</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">1.00 1.00 2.00 1.00 0.00 0.80 0.80 2.00 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.00 1.00 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.00 1.33 0.00 0.80 0.00 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">104 107 102 104 100 16 3 100 17 16 3 14 4 1 1 14 105 14 1 18 5 11 6 16 106 70 5 3 101 47 13 8</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">P H Tc P Tc W W Tc W W W W W W W W P W W W W W W W H O W W Tc O W W</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
