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                  <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/rH2O79P2Tc4W20/c1-80(2,3)29-84(7)40-94(17)52-86(9)32-82(33-87(10,48-86)53-95(18,41-84,68-94)74-103(26,61-87)63-89(12,35-82)49-88(11,34-82)54-96(19,42-84,69-97(20,43-84,55-89)75-103)73-102(25,60-86,62-88)72-94)31-83-36-90(13)50-91(14,37-83)57-99(22)45-85(8,30-81(4,5)6)44-98(21,56-90,70-99)76-104(27,64-90)66-92(15,38-83)51-93(16,39-83)59-101(24,47-85,71-100(23,46-85,58-92)77-104)79-105(28,65-91,67-93)78-99/h7-8H">
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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">3357.96120258</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">10454.71003527</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">Water</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="31317" startLine="31315">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="31321" startLine="31319">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">UNrestricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="31330" startLine="31323">
                     <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 GeometryOptimization</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 1.203990338477154 8.187872428476668 8.510860712183938 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 3.11151159146114 6.32411047707266 11.1584660118164 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -0.6170065601836534 6.463258266889526 6.057295080944808 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 2.946454017837226 6.465840015976879 6.01909665725313 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -0.688513472412473 6.303639792869496 11.14738484545844 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -15.92816999689971 4.596099999105406 8.459302998353467 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 6.782229998679895 4.596099999105406 8.459302998353467 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Tc 4.715716574007681 4.595698567975929 8.70024740615483 adf.R=1.967</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -9.148732791303653 4.590336006450966 9.564555772952549 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Tc -2.492673354783064 4.593635172267985 8.691209663377139 adf.R=1.967</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -8.991721087890109 8.057871453009518 7.144406600862389 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        P 1.229656868660462 4.595150306651189 8.615642596560498 adf.R=2.13</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.227640225399187 6.232570012244063 11.56383523719654 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.9047525983842243 4.58588275045942 12.0370716396117 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.169226350203264 6.716063202502482 5.255809819175126 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.346242982860249 4.586797977490445 12.01012723499095 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.1584867697175433 8.058944618191804 7.130649662956844 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.508745584217049 4.602461817293313 5.547895331035384 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.584232664936945 7.157024591434146 4.775864466109036 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.550448314515959 7.582895696556339 9.745142630780105 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.530241500842883 8.07236397188081 7.102519208621009 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.1092750523844946 7.582935069932824 9.760980088250012 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.937145621381498 5.993865491769035 7.320551787704797 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.715176447859085 5.997423668678046 10.15160702056251 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.867287008890832 4.603458372558856 5.514514055429015 adf.R=1.72</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.597500660086897 4.594481341218409 8.568270310182857 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.580594211516905 4.593271668194153 9.443858502884675 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.277023168273175 5.995577107103068 10.16030934618602 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.937102090035456 7.151381419240947 4.75178195827328 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.252923017835092 5.989185080354054 7.326758336248466 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.69830493941089 7.402573901805067 12.40068959493423 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.275733097783367 3.184536042809553 10.15330430725343 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.202710750274004 5.869231021226179 7.720479765633121 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.203507973047923 9.910336535065024 8.803955377688501 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -7.562496197305347 7.159071380301398 4.791923395688627 adf.R=1.72</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <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 10</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    XC</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        GGA PBE</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">-14</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:spinPolarization">10</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="scf">
                  <scalar dataType="xsd:string" dictRef="cc:scfConverged">SCF CONVERGED</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <molecule id="finalization">
               <atomArray>
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                  <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/rH2O79P2Tc4W20/c1-80(2,3)29-84(7)40-94(17)52-86(9)32-82(33-87(10,48-86)53-95(18,41-84,68-94)74-103(26,61-87)63-89(12,35-82)49-88(11,34-82)54-96(19,42-84,69-97(20,43-84,55-89)75-103)73-102(25,60-86,62-88)72-94)31-83-36-90(13)50-91(14,37-83)57-99(22)45-85(8,30-81(4,5)6)44-98(21,56-90,70-99)76-104(27,64-90)66-92(15,38-83)51-93(16,39-83)59-101(24,47-85,71-100(23,46-85,58-92)77-104)79-105(28,65-91,67-93)78-99/h7-8H">
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               </formula>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>556187.40754000</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>7087.88696500</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>592738.28846717</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">2.489869 2.450232 2.455053 2.471258 2.453966 -0.753316 -0.751781 2.655998 -1.068634 2.581908 -0.986191 2.005687 -0.994068 -0.999478 -0.997436 -0.995368 -0.987148 -1.003630 -0.899939 -0.994870 -0.990613 -0.989728 -1.075797 -1.096917 -0.996153 -1.066123 -1.219705 -1.087806 -1.063206 -0.895806 -1.096261 -0.890290 -1.020133 -1.026016 -0.876016 -0.895703 -0.895652 -0.891798 -1.064104 -1.026331 -0.993957 -1.097391 -0.892521 -1.088064 -1.081944 -0.872162 -1.102460 -0.996161 -0.998794 -0.972933 -0.874676 -0.895592 -0.996833 -0.991393 -0.974795 -0.895808 -0.890460 -0.872088 -0.883367 2.493819 2.449559 2.656482 2.479538 2.465664 -1.025828 -0.994357 2.440178 -0.995186 2.486515 2.443122 2.481665 2.485993 2.451942 2.450361 2.473355 2.449384 2.458278 2.443892 -0.996573 -0.996958 -0.989715 -0.893961 -0.968775 -0.996408 -1.089577 2.584511 -1.055231 -1.103256 -0.888534 -1.001640 -0.994156 -0.981681 -0.893810 -0.888338 -1.026094 2.005603 -0.993751 -0.869077 -0.998300 -0.990461 -1.037784 -1.087007 -1.059341 -1.097720 -0.987737 0.051433 0.053412</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="107">1.919514 1.893343 1.903062 1.914480 1.896564 -0.924245 -0.913547 1.758023 -0.777164 1.835304 -0.815125 1.589141 -0.741719 -0.836564 -0.828683 -0.823366 -0.816375 -0.765890 -0.814519 -0.756823 -0.817473 -0.757510 -0.835411 -0.866963 -0.749675 -0.779244 -0.886938 -0.766279 -0.864522 -0.810363 -0.817935 -0.803563 -0.758377 -0.726090 -0.794441 -0.807300 -0.808272 -0.803901 -0.821302 -0.730639 -0.756242 -0.818107 -0.805790 -0.802684 -0.897764 -0.789805 -0.886245 -0.751749 -0.836495 -0.788777 -0.792702 -0.806865 -0.760709 -0.821450 -0.729098 -0.810631 -0.804485 -0.789724 -0.793007 1.922212 1.897225 1.763457 1.916258 1.910337 -0.736738 -0.820617 1.894532 -0.828630 1.914687 1.885187 1.916520 1.915885 1.892698 1.899182 1.914839 1.891688 1.908049 1.895780 -0.744878 -0.840226 -0.823614 -0.807217 -0.779859 -0.758529 -0.801790 1.837879 -0.819011 -0.886490 -0.800945 -0.838896 -0.748819 -0.740755 -0.806732 -0.800221 -0.730259 1.587577 -0.736936 -0.776235 -0.761911 -0.757236 -0.747858 -0.763912 -0.787889 -0.866264 -0.815277 0.350944 0.365923</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="107">2.033391 2.010359 2.011496 2.026623 2.001925 -0.916678 -0.899618 1.975518 -0.827310 1.928356 -0.859018 1.550991 -0.830266 -0.882762 -0.871680 -0.873449 -0.854910 -0.856654 -0.777359 -0.837520 -0.858246 -0.841753 -0.892778 -0.934560 -0.842858 -0.835908 -0.923475 -0.816178 -0.889093 -0.771874 -0.905840 -0.767044 -0.752427 -0.808255 -0.754232 -0.770287 -0.775027 -0.776188 -0.870052 -0.803362 -0.839047 -0.898450 -0.768356 -0.892388 -0.925087 -0.754836 -0.935332 -0.841191 -0.877623 -0.828192 -0.751200 -0.778728 -0.843531 -0.863689 -0.802213 -0.772921 -0.765382 -0.752165 -0.770141 2.035715 2.006699 1.989066 2.029170 2.013740 -0.810467 -0.877560 2.001269 -0.870947 2.024593 1.988912 2.029977 2.024163 2.006896 1.997814 2.026843 1.983702 1.998490 2.003415 -0.836040 -0.881532 -0.864266 -0.769261 -0.820233 -0.837790 -0.914162 1.932602 -0.833689 -0.926278 -0.763197 -0.895440 -0.836897 -0.815484 -0.769302 -0.761453 -0.798796 1.551411 -0.829174 -0.755646 -0.846967 -0.839160 -0.772885 -0.830963 -0.825445 -0.946249 -0.859911 0.367509 0.375682</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">-0.024973 0.162273 0.071831 0.093760 0.101890 0.143082 0.147434 1.990278 0.019180 0.782755 0.006823 0.004375 0.000617 0.011548 -0.000179 0.031950 0.009941 0.009576 0.018223 0.017640 0.012040 0.014990 0.073056 0.147343 0.032400 0.015536 0.144161 0.037058 0.039558 0.018659 0.138122 0.001543 0.097460 0.001703 0.001314 0.005070 -0.004386 0.001396 0.039968 0.000998 0.023888 0.138601 0.002393 0.124923 0.083750 0.001677 0.164917 -0.000664 -0.004500 0.008955 0.001033 -0.003093 0.016140 0.010407 0.015507 0.018005 0.002230 0.001741 0.012582 -0.015803 0.153766 1.988682 0.059313 0.037838 0.001194 0.033570 0.204025 -0.000414 -0.035732 0.102065 0.062498 -0.037871 0.161791 0.018920 0.090841 0.096602 0.018616 0.197898 0.000579 -0.003496 0.006320 0.017969 0.007639 0.019053 0.127723 0.954865 0.076864 0.164384 0.001882 0.016976 0.031709 0.019705 0.018094 0.001472 0.001154 0.003190 0.003395 0.015904 0.012880 0.020077 0.060132 0.036147 0.022880 0.148455 0.008388 0.015465 0.017885</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="107">-0.018449 0.144707 0.062118 0.085571 0.088247 0.231259 0.236056 1.511724 0.035718 0.635255 0.007985 0.009101 0.008503 0.018334 0.003441 0.043779 0.011488 0.012798 0.022661 0.024663 0.015792 0.016883 0.096042 0.207171 0.040097 0.028804 0.214582 0.079588 0.065472 0.025450 0.204788 0.010852 0.115207 0.007321 0.000947 0.007156 0.000844 0.006933 0.068856 0.006051 0.031220 0.205181 0.010454 0.180902 0.113731 0.000846 0.236523 0.006937 -0.001200 0.008063 0.001151 -0.001857 0.023143 0.014028 0.015916 0.024610 0.011521 0.000778 0.018092 -0.010696 0.132262 1.514818 0.055142 0.033259 0.006175 0.049429 0.181171 0.001698 -0.027355 0.089612 0.057647 -0.029274 0.144168 0.017612 0.083045 0.084144 0.017391 0.175726 0.009960 -0.001788 0.009418 0.022494 0.007609 0.026306 0.183303 0.771864 0.103395 0.235773 0.013314 0.024836 0.035527 0.020770 0.022508 0.013282 0.006358 0.008389 0.014069 0.017406 0.014176 0.023534 0.086815 0.079193 0.047492 0.208052 0.011620 0.056867 0.057649</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="107">-0.019602 0.142460 0.060075 0.080652 0.086214 0.226107 0.226515 1.503737 0.030784 0.636114 0.008636 0.006401 0.006272 0.018825 0.001396 0.044442 0.011941 0.011690 0.022039 0.029952 0.017832 0.019102 0.104772 0.218989 0.037576 0.025276 0.217035 0.072294 0.066726 0.023381 0.224790 0.006664 0.120743 0.004639 0.000229 0.006147 -0.001923 0.004916 0.069716 0.004497 0.035653 0.223843 0.006765 0.188300 0.123564 0.000685 0.261999 0.006380 -0.003377 0.008638 0.000254 -0.002836 0.027915 0.015002 0.018112 0.022965 0.006816 0.000650 0.017791 -0.011684 0.129770 1.513086 0.052429 0.032020 0.008144 0.046507 0.175110 0.000702 -0.027737 0.087742 0.053965 -0.029710 0.141797 0.016338 0.078512 0.084551 0.016996 0.169275 0.006292 -0.002832 0.011185 0.020100 0.009180 0.029950 0.194257 0.776430 0.102113 0.259950 0.007542 0.025042 0.035407 0.024100 0.020664 0.007819 0.007295 0.008102 0.012116 0.017366 0.013973 0.025656 0.087794 0.064980 0.042003 0.220932 0.013095 0.045609 0.038899</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-798.283476</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">802.679648</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">79.700751</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-850.434105</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-177.956563</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">0.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-944.293746</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">2.40596463 2.32373875 2.36187946 2.37516857 2.32989642 -0.81558070 -0.80805808 1.97930235 -1.04480686 1.89390217 -0.98868749 2.35848744 -0.97041949 -0.99687245 -0.99631420 -0.98520323 -0.98744286 -0.98102425 -0.85071316 -0.97000487 -0.98932969 -0.96751815 -0.93815305 -0.96643670 -0.97285474 -1.04165353 -0.91162402 -1.06297402 -0.93882563 -0.84647671 -0.94911337 -0.84434779 -0.89502553 -1.04494977 -0.83245668 -0.84642182 -0.85065730 -0.84730905 -0.93200652 -1.04463653 -0.96924037 -0.94932597 -0.84734314 -0.95018890 -0.95888053 -0.83086164 -0.96438210 -0.97257969 -0.99586401 -0.97968816 -0.83126855 -0.84765029 -0.97089515 -0.98965236 -0.96184934 -0.84636876 -0.84449326 -0.83203417 -0.84546372 2.41227101 2.32310451 1.99883296 2.38881849 2.37902754 -1.04233935 -0.98385546 2.31209578 -0.99459874 2.40244107 2.30701450 2.39143897 2.40421828 2.32711936 2.35304994 2.37737442 2.32907442 2.38872519 2.31622729 -0.97206878 -0.99441676 -0.98893312 -0.84486058 -0.97975590 -0.97095957 -0.95136055 1.91644802 -0.91814572 -0.96453199 -0.84348874 -0.99396023 -0.97301031 -0.96231083 -0.84480097 -0.84353050 -1.04251772 2.33665185 -0.96989588 -0.83015856 -0.98304120 -0.96827909 -0.90288739 -1.06583144 -0.91513329 -0.96733651 -0.98799262 0.25610251 0.25755420</array>
                        <array dataType="xsd:double" dictRef="a:spinDensity" size="107">-0.03393785 0.20557270 0.08978073 0.11791378 0.13111291 0.07299702 0.07866701 2.37951421 -0.00098901 0.94624890 0.00524198 0.00431715 -0.01795678 -0.00186400 -0.00967843 0.01209693 0.00771958 0.00296690 0.01469670 0.01190845 0.00893051 0.01118741 0.03409706 0.07729502 0.02227600 -0.00061743 0.04094728 -0.00727776 0.02066110 0.01459870 0.06267316 -0.00559332 0.05877802 0.00046178 0.00185662 0.00334852 -0.00907003 -0.00326550 0.01114330 0.00051173 0.01632339 0.06261165 -0.00457749 0.05227086 0.04643189 0.00282905 0.09207389 -0.01836643 -0.01170291 0.01021037 0.00123024 -0.00407643 0.01063669 0.00781817 0.01442898 0.01409701 -0.00488364 0.00295291 0.00828451 -0.02226021 0.19621759 2.37510906 0.07439510 0.04794787 0.00068796 0.00789471 0.25900999 -0.00574095 -0.04790316 0.13146197 0.07890357 -0.05074924 0.20545157 0.02630670 0.11450555 0.12259092 0.02294999 0.25179071 -0.02093987 -0.00752430 0.00425238 0.01528989 0.00931560 0.01188928 0.05425696 1.15677442 0.04415417 0.09090559 -0.00680039 -0.00015171 0.02583222 0.01817812 0.01548041 -0.00754279 0.00052619 0.00131871 -0.02151726 0.01499343 0.00900802 0.01364119 0.02268044 -0.00733148 0.00754717 0.07758608 0.00596547 0.01055744 0.01522117</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">120.60593157 -123.75629055 -226.78228498</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">258.352132</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.12503557 1594.38984217 3022.15007015 1950.74079818 -3003.41479543 -1950.86583375</array>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">30.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2expected">30.11240625</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 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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</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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                        <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>
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                        <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>
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                        <array dataType="xsd:double" dictRef="a:orbitalD" size="214">1.6626 1.6952 1.8051 1.6151 1.7426 1.6598 1.7495 1.6410 1.7693 1.6482 0.0188 0.0142 0.0186 0.0144 3.5892 1.3118 0.0215 0.0205 2.9612 2.0588 0.0156 0.0155 0.4133 0.4122 0.0168 0.0141 0.0164 0.0145 0.0155 0.0143 0.0174 0.0148 0.0158 0.0158 0.0153 0.0144 0.0164 0.0165 0.0151 0.0144 0.0153 0.0151 0.0154 0.0150 0.0210 0.0169 0.0183 0.0142 0.0155 0.0142 0.0214 0.0205 0.0314 0.0220 0.0225 0.0199 0.0186 0.0181 0.0165 0.0166 0.0197 0.0134 0.0169 0.0167 0.0220 0.0192 0.0206 0.0206 0.0168 0.0169 0.0165 0.0165 0.0167 0.0165 0.0168 0.0166 0.0201 0.0179 0.0205 0.0205 0.0152 0.0143 0.0197 0.0134 0.0168 0.0166 0.0196 0.0138 0.0185 0.0162 0.0169 0.0170 0.0183 0.0140 0.0167 0.0141 0.0152 0.0143 0.0162 0.0166 0.0169 0.0169 0.0166 0.0165 0.0150 0.0144 0.0153 0.0151 0.0159 0.0159 0.0165 0.0165 0.0168 0.0166 0.0169 0.0170 0.0168 0.0168 1.6651 1.6866 1.8015 1.6200 3.5779 1.3051 1.7237 1.6556 1.7155 1.6716 0.0205 0.0205 0.0183 0.0148 1.8354 1.5963 0.0150 0.0143 1.6586 1.7038 1.7769 1.6568 1.7244 1.6523 1.6573 1.7053 1.8032 1.6138 1.7158 1.6933 1.7467 1.6413 1.7643 1.6517 1.6998 1.6798 1.8294 1.5972 0.0172 0.0141 0.0149 0.0144 0.0153 0.0152 0.0165 0.0166 0.0163 0.0167 0.0151 0.0143 0.0196 0.0137 3.0529 1.9535 0.0202 0.0185 0.0183 0.0139 0.0169 0.0167 0.0169 0.0146 0.0150 0.0142 0.0156 0.0156 0.0165 0.0166 0.0170 0.0167 0.0205 0.0205 0.4133 0.4124 0.0177 0.0141 0.0170 0.0171 0.0151 0.0146 0.0153 0.0147 0.0230 0.0195 0.0223 0.0200 0.0207 0.0207 0.0183 0.0141 0.0153 0.0152 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="214">7.0145 7.0144 7.0140 7.0138 7.0141 7.0139 7.0144 7.0141 7.0140 7.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7.0146 7.0144 7.0140 7.0138 0.0000 0.0000 7.0146 7.0143 7.0143 7.0142 0.0000 0.0000 0.0000 0.0000 7.0138 7.0135 0.0000 0.0000 7.0144 7.0143 7.0139 7.0137 7.0146 7.0143 7.0144 7.0142 7.0140 7.0138 7.0139 7.0139 7.0144 7.0142 7.0139 7.0137 7.0140 7.0138 7.0138 7.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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">-21.627</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">290</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">14.14 10.59 10.17 9.17 8.65 6.43 5.43 4.92 4.39 3.06 2.62 2.51 1.61 1.37 1.26 1.16 1.13 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">S S S S S S S S S S S S S S S S S D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -4.498</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">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 2.00 2.00 2.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">44 26 49 33 68 70 47 36 67 37 30 65 42 28 35 25 69 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">O O O O O O O O O O O O O O O O O W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.617</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">291</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">18.61 12.38 6.83 6.16 4.78 4.71 4.63 3.23 3.15 2.75 2.63 2.53 2.36 2.08 1.90 1.50 1.49 1.48 1.46 1.19 1.07 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">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 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="22">42 66 98 34 71 32 69 54 43 47 26 44 33 36 67 68 30 65 62 28 70 60</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.608</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">292</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">24.06 10.39 9.37 8.88 8.77 6.86 3.04 2.76 2.48 2.09 2.05 2.04 1.91 1.65 1.47 1.46 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 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 S S S S S D:z2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -4.498 -24.020</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 2.00 2.00 2.00 2.00 2.00 0.80 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">84 93 53 73 88 78 83 79 63 48 89 82 50 58 86 20 59</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">O O O O O O O O O O O O O O O W O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.592</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">293</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">16.91 13.18 11.15 8.51 7.34 7.04 5.88 3.99 3.96 1.50 1.40 1.29 1.23 1.13 1.13 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S S S S S S S S S S S S D:xz S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -4.498 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">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 0.80 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">88 55 80 89 50 84 24 53 79 56 87 81 58 8 85 86</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">O O O O O O O O O O O O O W O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.590</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">294</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">25.24 9.37 9.11 8.56 7.66 6.11 4.94 2.84 2.63 2.49 2.45 2.18 2.08 1.81 1.29 1.16</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S S S S S S S S S S S S S D:x2-y2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -4.498 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">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 0.80 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">69 42 28 30 68 32 31 37 62 98 47 44 45 70 15 26</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">O O O O O O O O O O O O O O W O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.579</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">295</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="11">34.35 18.70 16.50 4.44 2.20 1.94 1.84 1.69 1.63 1.24 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">78 55 88 50 93 94 81 84 86 73 80</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">O O O O O O O O O O O</array>
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                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">2.00 1.00 2.00 1.00 0.00 0.00 1.00 1.00 0.80 0.80 2.00 2.00 2.00 0.80 0.00 0.80 2.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 2.00 0.80 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">103 106 101 104 103 100 105 107 14 6 100 7 102 2 10 11 12 15 1 5 7 20 2 101 5 15 12 102 100</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">Tc H Tc P Tc Tc P H W W Tc W Tc W W W W W W W W W W Tc W W W Tc Tc</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.999</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">692</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">52.50 21.02 16.65 -5.26 -4.85 4.25 -4.09 -3.68 -3.49 -3.42 -3.14 -2.69 2.52 2.52 -2.43 -2.42 -2.38 2.22 2.14 -1.96 -1.81 1.74 -1.73 1.69 -1.58 1.52 1.46 1.46 1.43 -1.39 1.29 -1.28 1.24 1.22 1.16 1.15 -1.13 1.00 -1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">2 3 2 2 2 3 2 3 2 2 2 3 1 2 2 2 2 2 2 3 3 3 3 2 2 2 2 2 2 2 4 2 1 2 2 2 2 2 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">S S S S S S S S D:x2-y2 S S P:x S S P:x S D:x2-y2 S S S S S S S S D:yz P:x D:xy D:xy P:z S S D:xy D:xz D:yz D:yz P:z D:x2-y2 P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="39"
                               units="nonsi:electronvolt">-5.052 0.762 -5.052 -5.052 -5.688 0.762 -5.688 1.231 3.846 -5.688 -5.688 2.188 -6.493 -13.975 -1.119 -5.688 3.846 -5.688 -5.688 1.231 1.231 0.762 1.231 -5.688 -5.688 3.846 -5.506 4.055 4.055 -0.500 11.077 -5.688 -4.498 4.055 3.846 4.055 -0.500 4.055 2.188</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="39">2.00 0.00 2.00 2.00 2.00 0.00 2.00 0.00 0.00 2.00 2.00 0.00 1.00 2.00 0.00 2.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 2.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">101 101 103 100 3 103 5 5 103 16 7 104 106 104 103 18 101 2 4 7 16 100 3 17 12 101 105 9 6 5 101 9 18 3 103 3 9 5 105</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">Tc Tc Tc Tc W Tc W W Tc W W P H P Tc W Tc W W W W Tc W W W Tc P W W W Tc W W W Tc W W W P</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.264</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">693</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">25.22 22.51 6.45 5.29 4.47 2.30 -1.98 1.86 1.74 1.66 -1.59 -1.46 1.45 1.43 1.40 1.40 -1.38 1.37 -1.37 1.34 1.32 1.32 1.32 1.32 1.31 -1.28 1.28 1.25 -1.19 1.16 1.16 -1.15 1.13 1.11 1.09 1.03 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">2 2 3 2 3 2 2 2 1 2 4 4 1 2 1 2 2 1 2 2 2 2 2 1 2 2 1 2 3 1 1 2 2 2 1 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="38">S S S S S S S S P:x S S S P:z S P:x S P:y P:y P:z P:y S S D:x2-y2 P:z S P:z D:xy P:z S P:y P:x P:x S S P:x S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="38"
                               units="nonsi:electronvolt">-13.975 -13.975 3.091 -5.052 3.091 -5.688 -5.052 -5.052 -9.089 -5.688 35.970 35.970 -9.089 -5.688 -9.089 -5.688 9.585 -9.089 9.585 -1.119 -5.688 -5.688 4.055 -9.089 -5.688 9.585 -4.498 -5.506 0.762 -9.089 -9.089 9.585 -5.688 -5.688 -9.089 -5.688 -5.688 -5.688</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="38">2.00 2.00 0.00 2.00 0.00 2.00 2.00 2.00 1.33 2.00 0.00 0.00 1.33 2.00 1.33 2.00 0.00 1.33 0.00 0.00 2.00 2.00 0.00 1.33 2.00 0.00 0.80 1.00 0.00 1.33 1.33 0.00 2.00 2.00 1.33 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">105 104 105 103 104 5 101 100 96 3 105 104 90 11 38 6 46 46 90 101 9 10 18 52 16 52 10 105 101 72 40 96 7 1 23 14 20 8</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="38">P P P Tc P W Tc Tc O W P P O W O W O O O Tc W W W O W O W P Tc O O O W W O W W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.386</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">694</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="41">8.14 4.00 3.98 3.42 3.13 3.03 2.81 2.71 2.61 2.30 2.30 2.18 2.15 2.12 1.95 -1.83 1.71 1.65 1.61 -1.55 -1.54 1.51 1.49 1.46 1.46 1.45 1.40 1.33 -1.32 1.31 1.30 1.29 -1.28 1.22 1.20 1.18 1.18 1.16 -1.13 1.06 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="41">2 2 2 1 2 2 2 2 2 2 2 2 1 2 2 2 2 3 1 2 2 3 2 2 2 1 2 2 2 2 2 2 2 1 3 2 2 1 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="41">S D:xz D:z2 D:xz D:xz D:xz D:xz D:x2-y2 D:xz D:x2-y2 P:y P:z D:xy D:z2 D:xy P:x D:xz S D:xz P:x P:z P:z P:y D:x2-y2 P:z D:x2-y2 S D:xy S D:x2-y2 S D:x2-y2 P:z D:xz P:x D:xy D:x2-y2 D:z2 P:x D:z2 D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="41"
                               units="nonsi:electronvolt">-13.975 4.055 4.055 -4.498 4.055 4.055 4.055 4.055 4.055 4.055 -1.119 -1.119 -4.498 4.055 4.055 -0.500 4.055 3.091 -4.498 9.585 9.585 2.188 -1.119 4.055 -1.119 -4.498 -5.688 4.055 -5.052 4.055 -13.975 4.055 -0.500 -4.498 2.188 4.055 4.055 -4.498 9.585 -4.498 4.055</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="41">2.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 2.00 0.00 2.00 0.00 2.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.80 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="41">105 18 12 20 10 5 12 18 20 5 101 100 20 20 15 12 2 105 8 50 75 104 100 17 101 20 12 5 102 4 104 11 10 6 105 14 6 12 82 7 19</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="41">P W W W W W W W W W Tc Tc W W W W W P W O O P Tc W Tc W W W Tc W P W W W P W W W O W W</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
