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                  <bond atomRefs2="a72 a55" order="S"/>
                  <bond atomRefs2="a76 a55" order="S"/>
                  <bond atomRefs2="a75 a56" order="S"/>
                  <bond atomRefs2="a73 a57" order="S"/>
                  <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*-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1;2*+2;;;;;;;;;;;;;;;;;;;;/p-2/rH2O79P2Tc4W20/c1-80(2)27-82(5)32-86(7)48-87(8,33-82)53-95(16)41-84(29-80,40-94(15,52-86,60-95)72-102(23,64-86)66-88(9,34-82)49-89(10,35-82)55-97(18,43-84,61-96(17,42-84,54-88)73-102)75-103(24,65-87,67-89)74-95)31-85-30-81(3,4)28-83(6)36-90(11)50-91(12,37-83)57-99(20,45-85)62-98(19,44-85,56-90)76-104(25,68-90)70-92(13,38-83)51-93(14,39-83)59-101(22,47-85,63-100(21,46-85,58-92)77-104)79-105(26,69-91,71-93)78-99/h5-6H">
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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">3358.31517088</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">10108.76304048</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 0.59151813089025 8.18575873295711 8.4841718189166 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 2.02405517184281 6.34334352870718 11.43183986140309 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -0.76063005397813 6.46553232771865 5.75921112537234 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 2.72097218222984 6.46776999521147 6.30959164011459 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -1.70829497015466 6.33900603330751 10.82257204021794 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -15.06871855809325 4.59647063637928 9.2162567492968 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 5.84530048997349 4.59577706204264 9.220264290211309 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Tc 3.88547455510796 4.59543786587105 9.251792699204559 adf.R=1.967</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -8.393561573357941 4.59773395710864 9.24222021220365 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Tc -2.83497057898473 4.59552032264893 8.175301371451321 adf.R=1.967</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -8.7278040024921 8.050650838482801 6.87262839792423 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        P 0.57292462384517 4.59560183601409 8.55191171824819 adf.R=2.13</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.0977664583787 6.24592085635815 11.54661952086111 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.00547425843755 4.59154098053602 11.63695886055653 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.11371617467252 6.71937378902689 5.23465356180933 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.06655696647571 4.59115441471699 12.29527575342221 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.49523611484333 8.05366516457892 6.8854320190473 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.54132270226691 4.59954714296246 5.25464581357357 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.56182651582755 7.15072653148926 4.37592188775055 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.68723044899857 7.5703084312168 9.95352242392685 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.12735897396698 8.05090355772772 7.30744323456415 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.90117342530746 7.5744886312177 9.538687609454721 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.1817314946598 5.95605247744399 6.84433034714368 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.72583246551464 5.98022109398873 10.70299199419135 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.68145797254841 4.5992238277041 5.76937610120931 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.8291615792256 4.59462640930615 9.244319804386119 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.61100201335411 4.59606413735129 7.40558439750883 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.69618263804087 4.59453610950208 9.64902037956603 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.07355835938356 5.98432686695653 9.591065077808601 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.92188952666182 7.15163977342227 5.25355502485702 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.73305173221706 5.95247570314504 7.79425786307881 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.41784302408184 7.40987654626181 12.74408595612504 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.07315197888054 3.2033836804113 9.587855691204499 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.71823678957654 5.86992217769564 7.68187842519636 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.55008743382235 9.896226031143391 8.767435387382161 adf.R=1.72</scalar>
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               <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 12</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">
                     <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:charge">-10</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:spinPolarization">12</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                  <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*-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1;2*+2;;;;;;;;;;;;;;;;;;;;/p-2/rH2O79P2Tc4W20/c1-80(2)27-82(5)32-86(7)48-87(8,33-82)53-95(16)41-84(29-80,40-94(15,52-86,60-95)72-102(23,64-86)66-88(9,34-82)49-89(10,35-82)55-97(18,43-84,61-96(17,42-84,54-88)73-102)75-103(24,65-87,67-89)74-95)31-85-30-81(3,4)28-83(6)36-90(11)50-91(12,37-83)57-99(20,45-85)62-98(19,44-85,56-90)76-104(25,68-90)70-92(13,38-83)51-93(14,39-83)59-101(22,47-85,63-100(21,46-85,58-92)77-104)79-105(26,69-91,71-93)78-99/h5-6H">
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                  <scalar>32936.42639800</scalar>
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                  <scalar>601.12956800</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>33744.36475396</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="atomic.charges.spin" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="spin">
                     <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">2.632172 2.617221 2.617759 2.618691 2.619385 -0.754333 -0.752258 2.797422 -1.107063 2.795771 -0.990520 2.046984 -1.009807 -0.989777 -0.999501 -0.998400 -0.990452 -1.013771 -0.851076 -1.008373 -0.991237 -1.006868 -1.102529 -1.094753 -1.014203 -1.106891 -1.249515 -1.117448 -1.064347 -0.851447 -1.114018 -0.844606 -1.064444 -1.056362 -0.831717 -0.851120 -0.837071 -0.837180 -1.102319 -1.056335 -1.008361 -1.113963 -0.837216 -1.113278 -1.064656 -0.831906 -1.094983 -1.009843 -0.999509 -0.990441 -0.831907 -0.851108 -1.008404 -0.991254 -1.006861 -0.851451 -0.844611 -0.831731 -0.837127 2.632201 2.619345 2.798440 2.619202 2.617785 -1.056424 -0.998437 2.617114 -0.999380 2.632200 2.619346 2.619215 2.632173 2.617197 2.617771 2.618689 2.619380 2.617771 2.617145 -1.010023 -0.999412 -0.991410 -0.851246 -0.990538 -1.008305 -1.113339 2.795759 -1.064513 -1.095115 -0.845100 -0.989844 -1.014035 -1.006907 -0.851198 -0.845086 -1.056410 2.046946 -1.010049 -0.851092 -1.013798 -1.006885 -1.102227 -1.116934 -1.102613 -1.094648 -0.991437 0.075247 0.076425</array>
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                     <array dataType="xsd:double" dictRef="a:mdcq" size="107">2.133542 2.132094 2.130219 2.135941 2.119298 -0.890566 -0.884577 2.053616 -0.877727 2.021515 -0.849905 1.577432 -0.837108 -0.849904 -0.859010 -0.856016 -0.850131 -0.858381 -0.701163 -0.842637 -0.846190 -0.848549 -0.879250 -0.926477 -0.854568 -0.877694 -0.938206 -0.858459 -0.821232 -0.698500 -0.913384 -0.694280 -0.821664 -0.836754 -0.686037 -0.701351 -0.688308 -0.688480 -0.878740 -0.836663 -0.841549 -0.913282 -0.688496 -0.940122 -0.821632 -0.686250 -0.912809 -0.837124 -0.859016 -0.850170 -0.686239 -0.701172 -0.842637 -0.846170 -0.848596 -0.698523 -0.694299 -0.686050 -0.688340 2.133813 2.119217 2.110991 2.133778 2.130529 -0.833967 -0.865703 2.129869 -0.859031 2.133809 2.119193 2.133763 2.133535 2.132064 2.130251 2.135925 2.119321 2.130507 2.129897 -0.839739 -0.859098 -0.850238 -0.697232 -0.849885 -0.841466 -0.940102 2.021429 -0.821174 -0.912789 -0.693154 -0.850367 -0.848713 -0.848769 -0.697190 -0.693146 -0.833863 1.579076 -0.839708 -0.701351 -0.857659 -0.848812 -0.878791 -0.864903 -0.879210 -0.926506 -0.850288 0.412234 0.404379</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">0.005558 0.011164 0.012397 0.011717 0.014992 0.144124 0.150958 2.198648 0.027592 2.184161 0.003160 0.003524 -0.000184 0.025028 0.001697 0.022545 0.003155 0.022806 0.014994 0.002424 0.003813 0.002513 0.105824 0.106635 0.023885 0.027782 0.358817 0.032889 0.113085 0.016286 0.118046 0.004770 0.113097 0.000631 -0.000240 0.014961 0.007909 0.007880 0.105645 0.000630 0.002473 0.117980 0.007876 0.116848 0.113419 -0.000235 0.108630 -0.000188 0.001702 0.003147 -0.000235 0.014998 0.002425 0.003810 0.002508 0.016281 0.004760 -0.000239 0.007909 0.005548 0.014932 2.202342 0.011396 0.012417 0.000538 0.022453 0.011436 0.001603 0.005549 0.014942 0.011392 0.005557 0.011135 0.012394 0.011710 0.014993 0.012415 0.011450 -0.000281 0.001602 0.003817 0.015849 0.003165 0.002474 0.116942 2.184265 0.113316 0.108800 0.005687 0.025034 0.024081 0.002518 0.015834 0.005660 0.000535 0.002900 -0.000282 0.014953 0.022740 0.002510 0.105559 0.032322 0.105910 0.106522 0.003818 0.014060 0.016301</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="107">0.006193 0.017211 0.016505 0.016421 0.020512 0.239806 0.246735 1.687188 0.068907 1.719532 0.005473 0.012241 -0.000665 0.028570 0.001350 0.026009 0.005483 0.026535 0.017265 0.007960 0.006289 0.007852 0.178164 0.168648 0.027853 0.069100 0.522505 0.077772 0.180935 0.018540 0.188559 0.005868 0.180964 0.008827 0.000278 0.017226 0.009257 0.009226 0.178015 0.008827 0.007933 0.188487 0.009224 0.177339 0.181270 0.000280 0.181078 -0.000668 0.001354 0.005480 0.000280 0.017271 0.007955 0.006283 0.007854 0.018533 0.005854 0.000278 0.009257 0.006159 0.020475 1.693462 0.014921 0.016496 0.008341 0.027540 0.018359 0.001206 0.006158 0.020479 0.014918 0.006192 0.017185 0.016508 0.016413 0.020512 0.016488 0.018366 -0.000682 0.001205 0.006175 0.017571 0.005473 0.007930 0.177428 1.719514 0.181151 0.181266 0.007076 0.028585 0.026326 0.007857 0.017554 0.007046 0.008342 0.011381 -0.000682 0.017217 0.026441 0.007859 0.177891 0.077915 0.178273 0.168513 0.006174 0.054394 0.055348</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="107">0.007108 0.015085 0.012241 0.011908 0.017483 0.232002 0.236676 1.689626 0.057867 1.729623 0.006631 0.006665 -0.001713 0.026942 -0.000752 0.024099 0.006478 0.024319 0.015846 0.011949 0.007244 0.010986 0.183326 0.177078 0.025769 0.058093 0.525458 0.069081 0.188265 0.016922 0.205526 0.003971 0.188365 0.005236 0.000436 0.015859 0.007403 0.007328 0.183271 0.005233 0.010275 0.205429 0.007325 0.184843 0.188696 0.000417 0.200992 -0.001718 -0.000747 0.006465 0.000416 0.015852 0.011950 0.007232 0.010989 0.016920 0.003957 0.000436 0.007404 0.007177 0.017245 1.703671 0.012147 0.012576 0.007855 0.022257 0.012088 -0.000082 0.007178 0.017257 0.012133 0.007105 0.015065 0.012236 0.011907 0.017479 0.012577 0.012086 -0.003171 -0.000084 0.007848 0.015476 0.006642 0.010261 0.184958 1.729630 0.188489 0.201197 0.004370 0.026749 0.026470 0.010928 0.015463 0.004340 0.007852 0.008297 -0.003174 0.015851 0.024748 0.010929 0.183157 0.062669 0.183427 0.176935 0.007842 0.042405 0.037476</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-835.620780</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">898.497482</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-39.531517</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1143.262837</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-90.531399</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">0.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1210.449056</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">2.72133803 2.66116931 2.69380202 2.69094695 2.67548296 -0.84752069 -0.83792402 2.32037342 -1.13214898 2.34488913 -1.05342190 2.62701150 -1.05250665 -1.05836372 -1.06435548 -1.05340257 -1.05329216 -1.05197288 -0.85479743 -1.04633227 -1.05350565 -1.04743591 -1.03860604 -1.03456061 -1.05088314 -1.13174010 -1.04909271 -1.14510611 -1.00792318 -0.85458231 -1.03628492 -0.85104267 -1.00805742 -1.12029801 -0.83967006 -0.85477410 -0.84777395 -0.84787015 -1.03855866 -1.12026085 -1.04629727 -1.03625352 -0.84791811 -1.04001463 -1.00826984 -0.83982965 -1.03124876 -1.05251714 -1.06433193 -1.05324409 -0.83983499 -0.85482621 -1.04635817 -1.05352741 -1.04742337 -0.85457062 -0.85104943 -0.83968544 -0.84783313 2.72158180 2.67567227 2.34062931 2.69358024 2.69353231 -1.11967616 -1.05339503 2.65968735 -1.06369392 2.72157451 2.67561342 2.69358816 2.72130410 2.66112758 2.69381629 2.69094689 2.67558458 2.69349212 2.65973639 -1.05267625 -1.06369690 -1.05359184 -0.85417173 -1.05345736 -1.04625773 -1.04000701 2.34711418 -1.00814637 -1.03133415 -0.85178336 -1.05840224 -1.05085280 -1.04735768 -0.85413376 -0.85177405 -1.11969406 2.61342100 -1.05268147 -0.85474944 -1.05216387 -1.04731948 -1.03849435 -1.14664949 -1.03865909 -1.03451254 -1.05362783 0.28226496 0.28277816</array>
                        <array dataType="xsd:double" dictRef="a:spinDensity" size="107">0.00694806 0.01259310 0.01420090 0.01273867 0.01740848 0.06215660 0.07064596 2.61865457 -0.00734221 2.59629255 0.00147025 0.01025781 0.00030797 0.02582007 0.00273765 0.02345648 0.00146345 0.02266021 0.01477725 0.00114088 0.00224222 0.00084482 0.03301079 0.03483839 0.02380230 -0.00722616 0.17162811 -0.00877951 0.04018872 0.01634510 0.04039918 0.00452593 0.04019652 0.00043158 -0.00052075 0.01474152 0.00768618 0.00765893 0.03283368 0.00042983 0.00114327 0.04035865 0.00765460 0.03926218 0.04049488 -0.00051495 0.03646762 0.00030313 0.00274291 0.00145305 -0.00051485 0.01478177 0.00114545 0.00224226 0.00083851 0.01633955 0.00451590 -0.00052041 0.00768594 0.00692817 0.01734428 2.62371169 0.01275212 0.01417140 0.00044510 0.02333761 0.01244455 0.00262018 0.00692782 0.01735576 0.01274842 0.00694796 0.01255630 0.01420247 0.01273356 0.01741119 0.01416617 0.01246340 0.00021479 0.00261902 0.00228293 0.01592408 0.00147812 0.00114027 0.03933599 2.59645375 0.04039928 0.03659109 0.00545341 0.02582996 0.02397779 0.00085349 0.01590907 0.00542494 0.00044332 0.00850400 0.00021271 0.01473364 0.02259703 0.00084562 0.03277657 -0.00852265 0.03308328 0.03477272 0.00228658 0.00998217 0.01358332</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">87.11540615 -86.85421994 -160.29772130</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">182.315701</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-66.79115565 1135.06696006 2135.26338947 1404.24782343 -2088.38494731 -1337.45666778</array>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">42.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2expected">42.05705346</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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A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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">-1210.449056</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-10</scalar>
               </module>
               <module cmlx:templateRef="fit.test">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000138392</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00118122620992</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00042494314976</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">2.7213 2.6612 2.6938 2.6909 2.6755 -0.8475 -0.8379 2.3204 -1.1321 2.3449 -1.0534 2.6270 -1.0525 -1.0584 -1.0644 -1.0534 -1.0533 -1.0520 -0.8548 -1.0463 -1.0535 -1.0474 -1.0386 -1.0346 -1.0509 -1.1317 -1.0491 -1.1451 -1.0079 -0.8546 -1.0363 -0.8510 -1.0081 -1.1203 -0.8397 -0.8548 -0.8478 -0.8479 -1.0386 -1.1203 -1.0463 -1.0363 -0.8479 -1.0400 -1.0083 -0.8398 -1.0312 -1.0525 -1.0643 -1.0532 -0.8398 -0.8548 -1.0464 -1.0535 -1.0474 -0.8546 -0.8510 -0.8397 -0.8478 2.7216 2.6757 2.3406 2.6936 2.6935 -1.1197 -1.0534 2.6597 -1.0637 2.7216 2.6756 2.6936 2.7213 2.6611 2.6938 2.6909 2.6756 2.6935 2.6597 -1.0527 -1.0637 -1.0536 -0.8542 -1.0535 -1.0463 -1.0400 2.3471 -1.0081 -1.0313 -0.8518 -1.0584 -1.0509 -1.0474 -0.8541 -0.8518 -1.1197 2.6134 -1.0527 -0.8547 -1.0522 -1.0473 -1.0385 -1.1466 -1.0387 -1.0345 -1.0536 0.2823 0.2828</array>
                        <array dataType="xsd:double" dictRef="a:spinDensity" size="107">0.0069 0.0126 0.0142 0.0127 0.0174 0.0622 0.0706 2.6187 -0.0073 2.5963 0.0015 0.0103 0.0003 0.0258 0.0027 0.0235 0.0015 0.0227 0.0148 0.0011 0.0022 0.0008 0.0330 0.0348 0.0238 -0.0072 0.1716 -0.0088 0.0402 0.0163 0.0404 0.0045 0.0402 0.0004 -0.0005 0.0147 0.0077 0.0077 0.0328 0.0004 0.0011 0.0404 0.0077 0.0393 0.0405 -0.0005 0.0365 0.0003 0.0027 0.0015 -0.0005 0.0148 0.0011 0.0022 0.0008 0.0163 0.0045 -0.0005 0.0077 0.0069 0.0173 2.6237 0.0128 0.0142 0.0004 0.0233 0.0124 0.0026 0.0069 0.0174 0.0127 0.0069 0.0126 0.0142 0.0127 0.0174 0.0142 0.0125 0.0002 0.0026 0.0023 0.0159 0.0015 0.0011 0.0393 2.5965 0.0404 0.0366 0.0055 0.0258 0.0240 0.0009 0.0159 0.0054 0.0004 0.0085 0.0002 0.0147 0.0226 0.0008 0.0328 -0.0085 0.0331 0.0348 0.0023 0.0100 0.0136</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">1.0285 1.0287 1.0338 1.0336 1.0282 1.0283 1.0303 1.0306 1.0333 1.0331 0.9496 0.9466 0.9487 0.9465 1.0071 0.9580 0.9549 0.9550 1.0116 0.9627 0.9758 0.9758 1.2065 1.2049 0.9710 0.9711 0.9774 0.9767 0.9757 0.9757 0.9755 0.9749 0.9758 0.9758 0.9707 0.9702 0.9895 0.9892 0.9705 0.9705 0.9757 0.9757 0.9707 0.9707 0.9752 0.9767 0.9768 0.9780 0.9706 0.9700 0.9549 0.9550 0.9806 0.9763 0.9556 0.9558 0.9822 0.9834 0.9893 0.9889 0.9735 0.9751 0.9897 0.9896 0.9822 0.9834 0.9536 0.9535 0.9904 0.9904 0.9894 0.9891 0.9907 0.9906 0.9907 0.9905 0.9752 0.9767 0.9536 0.9535 0.9705 0.9705 0.9735 0.9751 0.9907 0.9905 0.9731 0.9748 0.9822 0.9833 0.9904 0.9904 0.9771 0.9783 0.9710 0.9711 0.9757 0.9757 0.9758 0.9758 0.9904 0.9904 0.9895 0.9892 0.9705 0.9705 0.9757 0.9757 0.9707 0.9707 0.9893 0.9889 0.9897 0.9896 0.9904 0.9904 0.9907 0.9906 1.0285 1.0286 1.0333 1.0331 1.0042 0.9540 1.0298 1.0301 1.0283 1.0284 0.9535 0.9534 0.9755 0.9749 1.0347 1.0347 0.9757 0.9757 1.0285 1.0286 1.0333 1.0331 1.0298 1.0301 1.0286 1.0287 1.0338 1.0336 1.0282 1.0283 1.0303 1.0306 1.0333 1.0331 1.0284 1.0284 1.0347 1.0347 0.9710 0.9711 0.9757 0.9757 0.9757 0.9756 0.9892 0.9889 0.9758 0.9758 0.9705 0.9705 0.9731 0.9748 1.0110 0.9621 0.9822 0.9834 0.9771 0.9783 0.9898 0.9897 0.9774 0.9767 0.9705 0.9700 0.9707 0.9707 0.9892 0.9889 0.9898 0.9897 0.9535 0.9534 1.2064 1.2054 0.9710 0.9711 0.9894 0.9891 0.9708 0.9703 0.9707 0.9707 0.9752 0.9767 0.9557 0.9563 0.9752 0.9767 0.9768 0.9780 0.9757 0.9756 0.3100 0.3010 0.3111 0.2992</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="214">3.0411 3.0406 3.0512 3.0501 3.0445 3.0430 3.0439 3.0425 3.0510 3.0494 2.4868 2.4309 2.4875 2.4217 3.0469 3.0026 2.5866 2.5954 3.0496 3.0005 2.5360 2.5347 3.5752 3.5674 2.5415 2.5410 2.5494 2.5241 2.5432 2.5402 2.5477 2.5248 2.5359 2.5346 2.5524 2.5302 2.4266 2.4119 2.5389 2.5379 2.5366 2.5345 2.5391 2.5384 2.5419 2.5124 2.5397 2.5069 2.5526 2.5293 2.5864 2.5951 2.6092 2.4500 2.5913 2.6020 2.5220 2.4844 2.4274 2.4112 2.5463 2.5095 2.4190 2.4145 2.5220 2.4844 2.5868 2.5864 2.4099 2.4104 2.4266 2.4119 2.4178 2.4102 2.4178 2.4102 2.5417 2.5124 2.5868 2.5864 2.5389 2.5379 2.5463 2.5095 2.4178 2.4103 2.5479 2.5121 2.5223 2.4844 2.4100 2.4105 2.5385 2.5041 2.5415 2.5410 2.5432 2.5402 2.5359 2.5346 2.4100 2.4105 2.4266 2.4119 2.5389 2.5380 2.5366 2.5346 2.5391 2.5384 2.4274 2.4112 2.4190 2.4145 2.4099 2.4104 2.4178 2.4102 3.0411 3.0406 3.0510 3.0495 3.0505 3.0050 3.0438 3.0426 3.0445 3.0430 2.5866 2.5862 2.5477 2.5249 3.0507 3.0495 2.5428 2.5400 3.0411 3.0406 3.0510 3.0494 3.0438 3.0426 3.0411 3.0406 3.0512 3.0501 3.0445 3.0430 3.0439 3.0425 3.0510 3.0494 3.0445 3.0430 3.0507 3.0495 2.5415 2.5411 2.5428 2.5400 2.5368 2.5346 2.4271 2.4112 2.5360 2.5347 2.5389 2.5379 2.5479 2.5121 3.0492 3.0002 2.5222 2.4844 2.5386 2.5041 2.4197 2.4143 2.5494 2.5242 2.5528 2.5293 2.5390 2.5384 2.4270 2.4112 2.4197 2.4143 2.5866 2.5862 3.5813 3.5744 2.5415 2.5411 2.4265 2.4119 2.5524 2.5303 2.5390 2.5384 2.5417 2.5124 2.5922 2.6020 2.5419 2.5124 2.5396 2.5069 2.5368 2.5346 0.0539 0.0529 0.0543 0.0526</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="214">1.5574 1.5509 1.5750 1.5638 1.5716 1.5591 1.5709 1.5594 1.5710 1.5555 0.0184 0.0151 0.0182 0.0154 3.5951 1.0699 0.0209 0.0194 3.5645 1.0662 0.0156 0.0155 0.4099 0.4091 0.0139 0.0140 0.0153 0.0154 0.0147 0.0148 0.0151 0.0153 0.0156 0.0155 0.0142 0.0142 0.0188 0.0190 0.0143 0.0141 0.0155 0.0154 0.0144 0.0142 0.0187 0.0137 0.0183 0.0150 0.0142 0.0142 0.0209 0.0194 0.0206 0.0125 0.0213 0.0191 0.0199 0.0162 0.0188 0.0190 0.0185 0.0133 0.0191 0.0191 0.0199 0.0161 0.0200 0.0200 0.0193 0.0193 0.0188 0.0190 0.0192 0.0193 0.0192 0.0193 0.0187 0.0137 0.0200 0.0200 0.0143 0.0141 0.0185 0.0133 0.0192 0.0193 0.0186 0.0135 0.0199 0.0161 0.0193 0.0193 0.0182 0.0150 0.0139 0.0140 0.0147 0.0148 0.0156 0.0155 0.0193 0.0193 0.0188 0.0190 0.0143 0.0141 0.0155 0.0154 0.0144 0.0142 0.0188 0.0190 0.0191 0.0191 0.0193 0.0193 0.0192 0.0193 1.5573 1.5508 1.5708 1.5554 3.5869 1.0588 1.5701 1.5585 1.5716 1.5591 0.0200 0.0200 0.0151 0.0153 1.5752 1.5641 0.0147 0.0148 1.5573 1.5508 1.5709 1.5554 1.5701 1.5585 1.5574 1.5509 1.5750 1.5638 1.5716 1.5591 1.5709 1.5594 1.5710 1.5555 1.5716 1.5591 1.5753 1.5641 0.0139 0.0140 0.0147 0.0148 0.0155 0.0154 0.0188 0.0190 0.0156 0.0155 0.0143 0.0141 0.0186 0.0135 3.5644 1.0659 0.0199 0.0162 0.0182 0.0150 0.0191 0.0191 0.0153 0.0154 0.0141 0.0142 0.0144 0.0142 0.0188 0.0190 0.0191 0.0191 0.0200 0.0200 0.4099 0.4092 0.0139 0.0140 0.0188 0.0190 0.0142 0.0142 0.0144 0.0142 0.0187 0.0137 0.0211 0.0192 0.0187 0.0137 0.0183 0.0150 0.0155 0.0154 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="214">7.0158 7.0157 7.0157 7.0156 7.0158 7.0156 7.0158 7.0156 7.0157 7.0156 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 7.0158 7.0157 7.0157 7.0156 0.0000 0.0000 7.0158 7.0156 7.0158 7.0156 0.0000 0.0000 0.0000 0.0000 7.0157 7.0156 0.0000 0.0000 7.0158 7.0157 7.0157 7.0156 7.0158 7.0156 7.0158 7.0157 7.0157 7.0156 7.0158 7.0156 7.0158 7.0156 7.0157 7.0156 7.0158 7.0156 7.0157 7.0156 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">-26.466</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">255</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">82.76 11.65 2.21 1.41 -1.40 -1.23 -1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">1 1 1 1 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">S S P:z P:z P:x S D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-26.921 -6.581 -10.027 12.103 -0.512 -5.732 4.546</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 1.00 1.33 0.00 0.00 2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">22 106 22 106 100 100 100</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">O H O H Tc Tc Tc</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-26.461</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">256</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">81.51 11.55 2.16 -1.51 1.40 -1.00 -1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">1 1 1 2 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">S S P:z P:x P:z S D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-26.921 -6.581 -10.027 -0.512 12.103 -5.732 4.546</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 1.00 1.33 0.00 0.00 2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">21 107 21 102 107 102 102</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">O H O Tc H Tc Tc</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-26.361</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">257</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">9.46 9.44 9.30 9.29 6.16 6.13 6.07 6.05 5.51 5.47 2.10 1.37 1.36 1.34 1.33 1.17 1.16</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S S S S S S S S S S P:y S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 2.733 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">32 65 34 67 66 33 62 29 25 60 104 36 98 41 45 52 46</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">O O O O O O O O O O P O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-26.358</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">258</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">9.52 9.51 9.25 9.24 6.20 6.19 6.17 6.17 5.36 5.34 2.17 1.32 1.32 1.26 1.25 1.19 1.19</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S S S S S S S S S S P:y S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 2.733 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">80 53 94 87 99 24 77 79 75 91 105 83 59 82 57 90 72</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">O O O O O O O O O O P O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-26.295</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">259</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">8.26 6.94 6.93 6.14 6.03 6.02 6.01 3.85 2.83 2.82 2.46 2.43 2.39 2.39 1.98 1.88 1.86 1.56 1.54 1.46 1.46 1.09 1.08 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">S S S S S S S S S S S S S S P:z S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 2.733 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 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="24">37 27 61 30 60 25 28 26 43 54 33 66 35 97 104 65 32 29 62 98 36 45 41 67</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O 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">-26.292</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
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                               size="41"
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                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">19 3 16 9 20 10 19 9 3 16 2 15 7 12 18 5 13 4 17 8</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">W W W W W W W W W W W W W W W W W W W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.521</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">682</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">4.46 4.45 3.72 3.72 2.56 2.50 2.29 1.82 1.79 1.67 1.39 1.39 1.37 1.35 1.28 1.28 1.27 1.25 1.15 1.15 1.09 1.06 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:xz D:xz S D:xz D:xz S D:xz D:xz D:xz D:xz S D:xz D:xz S D:x2-y2 D:x2-y2 D:xz D:xz D:x2-y2 D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -5.732 -4.411 -4.411 -5.732 -4.411 -4.411 -4.411 -4.411 -6.581 -4.411 -4.411 1.164 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.80 0.80 0.80 0.80 0.80 0.80 2.00 0.80 0.80 2.00 0.80 0.80 0.80 0.80 1.00 0.80 0.80 0.00 0.80 0.80 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">10 20 2 15 18 5 103 7 12 100 17 10 20 4 107 15 2 100 5 18 8 13 12 7</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">W W W W W W Tc W W Tc W W W W H W W Tc W W W W W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.528</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="26">8.00 5.18 4.89 3.88 3.85 2.55 2.44 1.82 1.77 1.77 1.75 1.69 1.58 1.57 1.51 1.48 1.40 1.38 1.27 1.27 1.17 1.16 1.16 1.08 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">2 1 1 1 1 3 3 3 3 1 3 3 1 1 1 1 1 1 2 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:y D:yz D:yz D:yz D:yz S S S S P:y S S D:xy D:xy D:x2-y2 D:x2-y2 D:yz D:yz P:y D:xz P:y P:y D:xz D:yz D:xz D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-5.665 -6.750 -6.750 -4.411 -4.411 1.722 1.722 1.722 1.722 -10.027 1.722 1.722 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -5.665 -4.411 -10.027 -10.027 -4.411 11.931 -4.411 -4.411</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.00 1.00 1.00 0.80 0.80 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.80 0.80 0.80 0.80 0.80 0.80 1.00 0.80 1.33 1.33 0.80 0.00 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">104 101 100 18 5 4 17 15 2 26 18 5 5 18 1 14 15 2 105 5 49 71 18 104 4 17</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">P Tc Tc W W W W W W O W W W W W W W W P W O O W P W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.530</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="25">7.91 5.12 5.08 3.81 3.79 2.78 2.71 2.17 2.10 1.76 1.74 1.65 1.53 1.53 1.38 1.35 1.17 1.13 1.11 1.10 1.10 1.09 1.08 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 1 1 1 1 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 3 2 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:y D:yz D:yz D:yz D:yz S S S S D:yz D:yz P:y D:xy D:xy D:x2-y2 D:x2-y2 D:xz D:yz D:xz P:y P:y S P:y S S</array>
                        <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 1.722 1.722 -4.411 -4.411 -10.027 -4.411 -4.411 -4.411 -4.411 -4.411 11.931 -4.411 -10.027 -10.027 1.722 -5.665 1.722 -6.402</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.00 1.00 1.00 0.80 0.80 0.00 0.00 0.00 0.00 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.00 0.80 1.33 1.33 0.00 1.00 0.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">105 102 103 7 12 8 13 20 10 10 20 85 12 7 6 11 12 105 7 55 50 9 104 19 10</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">P Tc Tc W W W W W W W W O W W W W W P W O O W P W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.674</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="35">24.45 10.20 9.36 7.60 -5.54 5.05 -3.21 -3.06 2.25 2.23 2.02 2.01 2.01 2.00 1.99 1.99 1.87 -1.79 -1.62 1.53 1.51 1.42 1.40 -1.39 1.37 1.34 1.34 -1.23 1.12 1.11 -1.10 -1.08 1.08 1.07 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">1 2 3 2 2 2 2 2 1 1 1 1 1 1 2 2 3 2 3 2 2 3 3 2 1 1 1 4 1 1 3 3 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">S P:x S S D:x2-y2 S D:xz P:z D:xz D:xz D:xz D:xz D:xz D:xz D:x2-y2 D:x2-y2 S S P:x S S S S P:x P:z D:x2-y2 D:x2-y2 S D:x2-y2 D:x2-y2 S S D:x2-y2 D:x2-y2 D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-6.581 -5.665 1.164 3.073 4.546 -5.732 4.546 10.785 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 4.727 4.727 43.500 -5.732 2.733 -6.402 -6.402 1.722 1.722 10.785 -10.027 -4.411 -4.411 12.074 -4.411 -4.411 1.722 1.722 -4.411 -4.411 -6.750</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">1.00 1.00 0.00 0.00 0.00 2.00 0.00 0.00 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.00 0.00 2.00 0.00 2.00 2.00 0.00 0.00 0.00 1.33 0.80 0.80 0.00 0.80 0.80 0.00 0.00 0.80 0.80 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">107 105 102 107 102 102 102 21 11 6 7 12 19 9 8 13 107 103 105 20 10 19 9 21 21 19 9 102 20 10 20 10 12 7 102</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">H P Tc H Tc Tc Tc O W W W W W W W W H Tc P W W W W O O W W Tc W W W W W W Tc</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.705</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="14">14.46 14.44 14.40 14.34 6.41 6.41 6.30 6.27 -1.20 -1.20 -1.19 -1.19 -1.12 -1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">2 2 2 2 3 3 3 3 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">S S S S S S S S P:y P:y P:y P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-6.402 -6.402 -6.402 -6.402 1.722 1.722 1.722 1.722 0.156 0.156 0.156 0.156 -0.512 -0.512</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">7 18 5 12 12 5 18 7 7 18 12 5 103 101</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">W W W W W W W W W W W W Tc Tc</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.781</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="30">4.59 4.47 4.06 3.32 2.53 2.53 2.28 2.28 2.20 2.15 2.13 1.83 1.78 1.73 1.61 1.60 1.54 1.54 1.33 1.30 1.23 1.20 1.11 1.10 1.04 1.03 1.03 1.02 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">2 3 3 2 3 3 3 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:z S S P:z S S S S S D:yz D:yz S D:yz D:yz D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 P:y P:y P:y P:y P:x S D:yz D:xz D:xz D:xz D:xz D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-5.665 1.164 1.164 -5.665 1.722 1.722 1.722 1.722 -5.732 -4.411 -4.411 -5.732 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -10.027 -10.027 -10.027 -10.027 -5.665 -15.731 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 2.00 0.80 0.80 2.00 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.00 2.00 0.80 0.80 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">104 103 101 105 1 14 11 6 101 16 3 103 19 9 6 11 14 1 47 70 63 58 104 104 13 18 5 4 17 8</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">P Tc Tc P W W W W Tc W W Tc W W W W W W O O O O P P W W W W W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.789</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="29">6.27 4.64 3.22 3.22 2.93 2.39 2.39 2.07 2.07 2.00 1.97 1.59 1.59 1.56 1.53 1.51 1.50 1.39 1.37 1.36 1.25 1.15 1.13 1.10 1.07 1.04 1.04 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">2 2 3 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:z P:z S S S S S D:x2-y2 D:x2-y2 D:yz D:yz D:xz D:xz P:y P:y D:x2-y2 D:x2-y2 D:yz D:yz S S D:yz D:yz P:y P:y D:xz D:xz D:x2-y2 D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-5.665 -5.665 1.722 1.722 1.164 1.722 1.722 -4.411 -4.411 -4.411 -4.411 -4.411 -4.411 -10.027 -10.027 -4.411 -4.411 -4.411 -4.411 -15.731 -15.731 -4.411 -4.411 -10.027 -10.027 -4.411 -4.411 -4.411 -4.411</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 2.00 2.00 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">105 104 11 6 102 1 14 6 11 19 9 7 12 58 63 14 1 3 16 105 104 13 8 47 70 18 5 8 13</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">P P W W Tc W W W W W W W W O O W W W W P P W W O O W W W W</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
