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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="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="a69 a65" 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="a102 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="a102 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;;;;;;;;;;;;;;;;;4*+1/p-2/rH2O79P2Tc4W20/c1-80-25-100(19)58-88(7)34-83(4)35-89(8,47-88)51-91(10)37-84(36-90(9,50-88,52-91)60-100,38-96(15,66-100)55-97(16,39-84)67-101(20,26-80,59-89,61-91)73-103(22,43-83,71-97)76-102(21,42-83,70-96,72-100)78(80)103)29-85-40-92(11)48-86(5)30-82(3)31-87(6,46-86)49-93(12,41-85,53-92)63-99(18,57-87)28-81(2)27-98(17,56-86,62-92)64-94(13,32-82)54-95(14,33-82,65-99)69-105(24,45-85,75-99)77-104(23,44-85,68-94,74-98)79(81)105/h3-4H">
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters2">
                  <list cmlx:templateRef="scf"/>
                  <list cmlx:templateRef="spin">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Unrestricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoArea">3358.31517091</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">10108.76304076</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="8503" startLine="8501">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="8507" startLine="8505">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">UNrestricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="8516" startLine="8509">
                     <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">
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               <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 1.074898 8.0702 8.480200999999999 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 2.94259 6.290958 11.15239 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -0.682926 6.435459 6.047651 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 2.833338 6.436195 6.056411 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -0.859306 6.293899 11.109843 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -15.92817 4.5961 8.459303 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 6.78223 4.5961 8.459303 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Tc 4.631121 4.5961 8.708327000000001 adf.R=1.967</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -9.065799 4.5961 9.535487 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Tc -2.516913 4.5961 8.67454 adf.R=1.967</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -8.969428000000001 8.024791 7.082789 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        P 1.038382 4.5961 8.662025999999999 adf.R=2.13</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.104422 6.186351 11.450092 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.145399 4.5961 11.988184 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.060831 6.699275 5.190709 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.227543 4.5961 12.025726 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.250667 8.022952 7.090298 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.519947 4.5961 5.568624 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.687058 7.123955 4.84658 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.356467 7.44752 9.740713 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.385772 8.024791 7.082789 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.221034 7.443844 9.673138 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.890334 6.008022 7.341824 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.539827 6.017214 10.198716 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.678831 4.5961 5.581138 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.197388 4.5961 9.535487 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.57297 4.5961 8.459303 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.289401 4.5961 9.535487 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.472009 6.035599 10.198716 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.827841 7.107409 4.860345 adf.R=1.72</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.325695 7.397883 12.318548 adf.R=1.72</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -7.314082 5.932646 7.385622 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.0778 3.347799 7.732254 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -11.576234 7.443844 9.673138 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.041118 3.259554 7.385622 adf.R=1.72</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -13.245534 6.008022 7.341824 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -6.815373 6.017214 10.198716 adf.R=1.72</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Charge -10</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    BondOrders</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         76 59 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         77 80 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         77 83 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         77 98 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         77 99 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         77 101 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         78 66 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         78 79 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         78 84 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         78 88 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         78 89 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         78 102 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         86 27 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         86 39 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         86 45 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         86 87 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         86 101 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         95 96 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         96 102 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         106 7 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         107 6 1.0</scalar>
               <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 12</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">-10</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:spinPolarization">12</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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                        y3="8.185802"
                        z3="8.484217"/>
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                        x3="2.024066"
                        y3="6.343377"
                        z3="11.431900"/>
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                        id="a3"
                        x3="-0.760634"
                        y3="6.465566"
                        z3="5.759241"/>
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                        y3="6.467804"
                        z3="6.309625"/>
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                        id="a5"
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                        y3="6.339039"
                        z3="10.822629"/>
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                        id="a6"
                        x3="-15.068798"
                        y3="4.596495"
                        z3="9.216305"/>
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                        z3="9.220313"/>
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                        z3="9.251841"/>
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                        z3="9.242269"/>
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                        z3="8.175344"/>
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                        z3="6.872665"/>
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               </formula>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>46848.29983500</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>634.07962700</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>49710.81231904</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">2.513801 2.500650 2.500377 2.500858 2.503176 -0.719249 -0.716810 2.675527 -1.079226 2.676067 -0.949736 2.005382 -0.966151 -0.948738 -0.958206 -0.957878 -0.949671 -0.970945 -0.829623 -0.965375 -0.950540 -0.963754 -1.053066 -1.046112 -0.971562 -1.079058 -1.186228 -1.088812 -1.014921 -0.830434 -1.063548 -0.822958 -1.015013 -1.029980 -0.811775 -0.829662 -0.814425 -0.814515 -1.052898 -1.029957 -0.965340 -1.063500 -0.814549 -1.062963 -1.015176 -0.811944 -1.046164 -0.966179 -0.958214 -0.949664 -0.811946 -0.829654 -0.965400 -0.950551 -0.963747 -0.830434 -0.822960 -0.811788 -0.814477 2.513837 2.503134 2.676513 2.501367 2.500414 -1.030026 -0.957868 2.500580 -0.958110 2.513834 2.503138 2.501377 2.513803 2.500628 2.500383 2.500856 2.503168 2.500402 2.500609 -0.966347 -0.958142 -0.950691 -0.830281 -0.949750 -0.965292 -1.063011 2.676047 -1.015052 -1.046275 -0.823297 -0.948783 -0.971408 -0.963781 -0.830236 -0.823284 -1.030014 2.005416 -0.966364 -0.829637 -0.970985 -0.963761 -1.052812 -1.088387 -1.053138 -1.046016 -0.950715 0.073334 0.074265</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="107">1.937471 1.930814 1.936102 1.938191 1.930552 -0.862064 -0.851458 1.779138 -0.801404 1.833536 -0.774390 1.575006 -0.720046 -0.767016 -0.781034 -0.781083 -0.774237 -0.730669 -0.726263 -0.729240 -0.774623 -0.731171 -0.794462 -0.815487 -0.729375 -0.801419 -0.835423 -0.791404 -0.764263 -0.727085 -0.790929 -0.717870 -0.764469 -0.752820 -0.713386 -0.726316 -0.705532 -0.705643 -0.794397 -0.752810 -0.727323 -0.790924 -0.705689 -0.784472 -0.764473 -0.713642 -0.826043 -0.720036 -0.781009 -0.774328 -0.713646 -0.726283 -0.729163 -0.774592 -0.731222 -0.727091 -0.717889 -0.713402 -0.705588 1.937136 1.930602 1.784030 1.935192 1.936003 -0.755281 -0.779586 1.936868 -0.781324 1.937130 1.930593 1.935197 1.937473 1.930775 1.936109 1.938171 1.930549 1.935992 1.936918 -0.719475 -0.781423 -0.776543 -0.726385 -0.774299 -0.727370 -0.784404 1.833438 -0.764252 -0.826032 -0.717433 -0.767120 -0.729779 -0.731335 -0.726346 -0.717433 -0.755264 1.573388 -0.719422 -0.726306 -0.730936 -0.731399 -0.794353 -0.789111 -0.794503 -0.815472 -0.776572 0.373290 0.384090</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="107">2.042287 2.041590 2.039602 2.044823 2.029534 -0.849568 -0.842582 1.965516 -0.856090 1.931688 -0.815859 1.544298 -0.802758 -0.815334 -0.825207 -0.822579 -0.816063 -0.823798 -0.689914 -0.808350 -0.812385 -0.813908 -0.839346 -0.885394 -0.820472 -0.856067 -0.887575 -0.836615 -0.781078 -0.688036 -0.873423 -0.682832 -0.781499 -0.815457 -0.676380 -0.690099 -0.675512 -0.675658 -0.838885 -0.815372 -0.807214 -0.873330 -0.675675 -0.898060 -0.781422 -0.676575 -0.872779 -0.802767 -0.825214 -0.816102 -0.676567 -0.689923 -0.808349 -0.812356 -0.813958 -0.688052 -0.682847 -0.676391 -0.675543 2.042550 2.029457 2.020168 2.042657 2.039903 -0.812807 -0.831775 2.039590 -0.825264 2.042544 2.029437 2.042641 2.042281 2.041561 2.039629 2.044809 2.029554 2.039882 2.039617 -0.805287 -0.825336 -0.816338 -0.686911 -0.815833 -0.807134 -0.898026 1.931598 -0.780989 -0.872740 -0.681537 -0.815751 -0.814914 -0.814102 -0.686871 -0.681531 -0.812706 1.545890 -0.805249 -0.690101 -0.823120 -0.814148 -0.838940 -0.842918 -0.839295 -0.885429 -0.816388 0.396398 0.389156</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>
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                     <array dataType="xsd:double" dictRef="a:mdcm" size="107">0.014650 0.023245 0.027502 0.027430 0.029535 0.173201 0.179909 2.014364 0.030511 1.996755 0.005943 0.004807 0.003742 0.035245 0.006811 0.032409 0.005946 0.032832 0.020142 0.005418 0.006855 0.005409 0.116060 0.112163 0.034280 0.030784 0.394081 0.034025 0.120789 0.021672 0.127400 0.007528 0.120807 0.001570 -0.000417 0.020072 0.011604 0.011561 0.115875 0.001570 0.005501 0.127331 0.011556 0.125700 0.121150 -0.000405 0.114961 0.003733 0.006817 0.005935 -0.000405 0.020145 0.005418 0.006852 0.005400 0.021666 0.007515 -0.000416 0.011605 0.014614 0.029430 2.017521 0.026774 0.027499 0.001432 0.032242 0.023793 0.006672 0.014617 0.029437 0.026779 0.014643 0.023195 0.027506 0.027410 0.029532 0.027491 0.023823 0.003627 0.006672 0.006854 0.021009 0.005949 0.005503 0.125799 1.996878 0.121041 0.115143 0.008871 0.035240 0.034554 0.005418 0.020992 0.008838 0.001429 0.003956 0.003623 0.020064 0.032745 0.005409 0.115785 0.033475 0.116153 0.112058 0.006856 0.017480 0.020023</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="107">0.013952 0.027378 0.029769 0.030131 0.032817 0.264262 0.271766 1.544813 0.067434 1.575009 0.008859 0.012123 0.003266 0.038452 0.006699 0.035473 0.008873 0.035924 0.023692 0.010910 0.009876 0.010871 0.182531 0.169179 0.037578 0.067718 0.537925 0.074412 0.182654 0.025171 0.191264 0.009650 0.182690 0.008863 0.000633 0.023615 0.014106 0.014058 0.182382 0.008863 0.010903 0.191188 0.014055 0.179977 0.183012 0.000641 0.181920 0.003258 0.006703 0.008869 0.000641 0.023698 0.010903 0.009869 0.010869 0.025164 0.009633 0.000633 0.014107 0.013902 0.032740 1.550453 0.028454 0.029745 0.008413 0.036807 0.028626 0.006546 0.013903 0.032741 0.028459 0.013946 0.027335 0.029779 0.030112 0.032814 0.029732 0.028647 0.003201 0.006547 0.009775 0.023979 0.008859 0.010903 0.180071 1.575012 0.182885 0.182120 0.011279 0.038452 0.036242 0.010875 0.023960 0.011242 0.008413 0.011145 0.003198 0.023605 0.035817 0.010876 0.182256 0.074451 0.182647 0.169051 0.009774 0.053259 0.055272</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="107">0.014454 0.024443 0.024646 0.024700 0.029175 0.256584 0.261887 1.546961 0.057509 1.581369 0.009767 0.007521 0.002624 0.037997 0.004633 0.034261 0.009646 0.034979 0.021943 0.014701 0.010479 0.013956 0.188559 0.177894 0.036911 0.057826 0.545401 0.066902 0.190397 0.023193 0.208677 0.007287 0.190509 0.005879 0.000388 0.021913 0.011848 0.011759 0.188491 0.005875 0.013186 0.208576 0.011755 0.189013 0.190857 0.000376 0.201094 0.002615 0.004638 0.009632 0.000376 0.021948 0.014699 0.010467 0.013954 0.023190 0.007270 0.000387 0.011849 0.014486 0.028916 1.558764 0.024631 0.024930 0.008249 0.032529 0.021967 0.005229 0.014490 0.028927 0.024626 0.014446 0.024405 0.024647 0.024688 0.029168 0.024925 0.021979 0.001239 0.005228 0.011083 0.021593 0.009778 0.013175 0.189134 1.581399 0.190638 0.201312 0.008161 0.037809 0.037627 0.013904 0.021577 0.008124 0.008244 0.008821 0.001234 0.021904 0.035355 0.013903 0.188376 0.061003 0.188665 0.177758 0.011077 0.041691 0.038362</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-812.171733</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">806.263155</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-14.392046</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-822.362016</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-90.301490</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">0.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-932.964142</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">2.47420981 2.42724587 2.45517253 2.45154324 2.44257997 -0.77253265 -0.76416017 2.04329820 -1.04820426 2.06012358 -0.96901036 2.38260072 -0.96512508 -0.97452467 -0.97781735 -0.97003889 -0.96888727 -0.96675106 -0.79388175 -0.96033613 -0.96914879 -0.96124089 -0.93988081 -0.93952034 -0.96598701 -1.04764564 -0.92786605 -1.06017732 -0.91383152 -0.79397383 -0.93677032 -0.78966464 -0.91395852 -1.04441044 -0.78049983 -0.79389096 -0.78583357 -0.78591944 -0.93988825 -1.04439705 -0.96028196 -0.93674208 -0.78596436 -0.94066703 -0.91409446 -0.78064234 -0.93595496 -0.96512773 -0.97781624 -0.96885908 -0.78064613 -0.79390794 -0.96034918 -0.96918493 -0.96122750 -0.79397168 -0.78966902 -0.78051364 -0.78588833 2.47442287 2.44272424 2.06269875 2.45394486 2.45492011 -1.04376674 -0.97006991 2.42651218 -0.97730585 2.47443186 2.44266643 2.45394329 2.47418134 2.42720389 2.45517019 2.45162027 2.44267499 2.45486208 2.42656492 -0.96526243 -0.97730834 -0.96922278 -0.79362492 -0.96904107 -0.96025523 -0.94064855 2.06211971 -0.91398508 -0.93601923 -0.79020061 -0.97454037 -0.96605289 -0.96116780 -0.79358734 -0.79019265 -1.04378420 2.36751600 -0.96526062 -0.79386889 -0.96695799 -0.96113068 -0.93983181 -1.06116532 -0.93991990 -0.93948173 -0.96924816 0.26734867 0.26788396</array>
                        <array dataType="xsd:double" dictRef="a:spinDensity" size="107">0.01886061 0.02662410 0.03223006 0.03165051 0.03444300 0.10232383 0.11049651 2.40798146 -0.00491294 2.38553167 0.00286315 0.00576047 0.00330560 0.03530599 0.00693998 0.03268094 0.00286265 0.03198201 0.01897159 0.00262633 0.00387904 0.00217073 0.04746702 0.04538343 0.03331764 -0.00478973 0.22643854 -0.00721541 0.05225719 0.02073742 0.05475568 0.00665445 0.05227237 0.00074405 -0.00111877 0.01890157 0.01067378 0.01063426 0.04728290 0.00074139 0.00265626 0.05471060 0.01062875 0.05324753 0.05261011 -0.00110593 0.04765709 0.00329810 0.00694513 0.00284967 -0.00110577 0.01897493 0.00263123 0.00388049 0.00216058 0.02073196 0.00664336 -0.00111790 0.01067393 0.01881333 0.03432167 2.41048461 0.03137474 0.03215565 0.00073402 0.03246476 0.02689277 0.00677387 0.01881688 0.03432746 0.03138285 0.01885301 0.02655914 0.03224401 0.03162820 0.03444292 0.03214279 0.02693506 0.00318605 0.00677400 0.00393631 0.02009242 0.00287204 0.00265395 0.05333350 2.38550064 0.05250588 0.04780348 0.00798929 0.03530184 0.03359241 0.00218662 0.02007533 0.00795591 0.00073135 0.00476963 0.00318239 0.01889310 0.03190936 0.00217641 0.04721576 -0.00711740 0.04755304 0.04532019 0.00394135 0.01146702 0.01616517</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">87.12245469 -86.85436231 -160.22874279</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">182.255124</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-58.88415195 1135.15999394 2133.01420602 1397.86612550 -2087.48969360 -1338.98197355</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">42.04081850</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="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">1.0448 1.0442 1.0475 1.0471 1.0427 1.0422 1.0447 1.0445 1.0467 1.0463 0.9441 0.9409 0.9432 0.9408 1.0234 0.9743 0.9491 0.9488 1.0309 0.9817 0.9705 0.9706 1.2425 1.2411 0.9661 0.9662 0.9720 0.9714 0.9704 0.9704 0.9702 0.9697 0.9705 0.9706 0.9660 0.9656 0.9831 0.9829 0.9657 0.9657 0.9704 0.9704 0.9658 0.9659 0.9703 0.9718 0.9720 0.9733 0.9657 0.9654 0.9491 0.9488 0.9778 0.9731 0.9496 0.9497 0.9771 0.9784 0.9829 0.9827 0.9688 0.9706 0.9834 0.9833 0.9771 0.9783 0.9477 0.9477 0.9840 0.9840 0.9831 0.9829 0.9845 0.9843 0.9845 0.9843 0.9703 0.9718 0.9477 0.9477 0.9656 0.9657 0.9688 0.9706 0.9845 0.9843 0.9684 0.9702 0.9771 0.9783 0.9840 0.9840 0.9724 0.9737 0.9661 0.9662 0.9704 0.9704 0.9705 0.9706 0.9840 0.9840 0.9831 0.9829 0.9656 0.9657 0.9704 0.9704 0.9658 0.9659 0.9829 0.9827 0.9834 0.9833 0.9840 0.9840 0.9845 0.9843 1.0447 1.0442 1.0467 1.0463 1.0194 0.9708 1.0446 1.0442 1.0429 1.0424 0.9477 0.9476 0.9702 0.9697 1.0482 1.0480 0.9703 0.9704 1.0447 1.0442 1.0467 1.0463 1.0446 1.0442 1.0448 1.0442 1.0475 1.0471 1.0427 1.0422 1.0447 1.0445 1.0466 1.0462 1.0429 1.0424 1.0482 1.0480 0.9661 0.9662 0.9703 0.9704 0.9703 0.9704 0.9829 0.9826 0.9705 0.9706 0.9656 0.9657 0.9684 0.9702 1.0303 0.9812 0.9771 0.9784 0.9723 0.9737 0.9836 0.9834 0.9720 0.9714 0.9657 0.9653 0.9658 0.9659 0.9829 0.9826 0.9836 0.9834 0.9477 0.9476 1.2424 1.2418 0.9661 0.9662 0.9831 0.9829 0.9660 0.9656 0.9658 0.9659 0.9703 0.9718 0.9496 0.9502 0.9703 0.9718 0.9720 0.9733 0.9703 0.9704 0.3154 0.3062 0.3171 0.3039</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="214">3.0473 3.0463 3.0552 3.0535 3.0495 3.0472 3.0490 3.0466 3.0552 3.0528 2.4742 2.3796 2.4752 2.3711 3.0707 3.0194 2.5504 2.5574 3.0713 3.0148 2.4994 2.4968 3.6527 3.6495 2.5035 2.5001 2.5173 2.4825 2.5069 2.4998 2.5157 2.4835 2.4993 2.4967 2.5187 2.4871 2.4056 2.3867 2.5008 2.4985 2.5002 2.4965 2.5008 2.4990 2.5037 2.4604 2.5014 2.4586 2.5192 2.4863 2.5502 2.5571 2.5765 2.3654 2.5543 2.5639 2.4852 2.4363 2.4067 2.3861 2.5072 2.4567 2.3968 2.3902 2.4853 2.4364 2.5540 2.5532 2.3876 2.3887 2.4056 2.3867 2.3957 2.3851 2.3957 2.3852 2.5035 2.4605 2.5540 2.5532 2.5008 2.4984 2.5072 2.4567 2.3958 2.3852 2.5088 2.4596 2.4855 2.4363 2.3876 2.3888 2.5004 2.4554 2.5035 2.5001 2.5069 2.4998 2.4993 2.4967 2.3877 2.3888 2.4056 2.3867 2.5008 2.4985 2.5002 2.4965 2.5008 2.4990 2.4067 2.3861 2.3968 2.3902 2.3876 2.3887 2.3957 2.3851 3.0473 3.0463 3.0552 3.0528 3.0744 3.0217 3.0487 3.0466 3.0495 3.0471 2.5537 2.5530 2.5156 2.4836 3.0547 3.0529 2.5066 2.4997 3.0473 3.0463 3.0552 3.0528 3.0487 3.0466 3.0473 3.0463 3.0552 3.0536 3.0495 3.0472 3.0490 3.0466 3.0552 3.0528 3.0495 3.0471 3.0547 3.0528 2.5035 2.5002 2.5066 2.4997 2.5003 2.4966 2.4063 2.3863 2.4994 2.4968 2.5008 2.4984 2.5088 2.4595 3.0709 3.0145 2.4854 2.4362 2.5005 2.4554 2.3976 2.3897 2.5173 2.4826 2.5194 2.4863 2.5008 2.4990 2.4063 2.3863 2.3976 2.3897 2.5537 2.5530 3.6599 3.6567 2.5035 2.5003 2.4056 2.3867 2.5187 2.4873 2.5008 2.4989 2.5035 2.4605 2.5551 2.5637 2.5037 2.4604 2.5013 2.4586 2.5003 2.4966 0.0566 0.0544 0.0570 0.0541</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="214">1.6657 1.6485 1.6825 1.6580 1.6817 1.6526 1.6818 1.6529 1.6796 1.6481 0.0191 0.0146 0.0189 0.0149 3.5883 1.2806 0.0221 0.0203 3.5605 1.2806 0.0160 0.0157 0.4164 0.4152 0.0146 0.0146 0.0156 0.0156 0.0151 0.0152 0.0155 0.0155 0.0160 0.0157 0.0148 0.0147 0.0177 0.0179 0.0150 0.0146 0.0160 0.0157 0.0151 0.0147 0.0198 0.0140 0.0191 0.0151 0.0147 0.0146 0.0221 0.0203 0.0229 0.0122 0.0225 0.0201 0.0207 0.0161 0.0177 0.0179 0.0197 0.0137 0.0180 0.0180 0.0207 0.0161 0.0209 0.0209 0.0182 0.0181 0.0177 0.0179 0.0181 0.0182 0.0181 0.0182 0.0198 0.0140 0.0209 0.0209 0.0150 0.0146 0.0197 0.0137 0.0181 0.0182 0.0198 0.0139 0.0207 0.0161 0.0181 0.0181 0.0191 0.0150 0.0146 0.0146 0.0151 0.0152 0.0160 0.0157 0.0181 0.0181 0.0177 0.0179 0.0150 0.0146 0.0160 0.0157 0.0151 0.0147 0.0177 0.0179 0.0180 0.0180 0.0182 0.0181 0.0181 0.0182 1.6655 1.6484 1.6795 1.6481 3.5800 1.2710 1.6808 1.6522 1.6817 1.6526 0.0209 0.0209 0.0155 0.0155 1.6827 1.6580 0.0151 0.0152 1.6655 1.6484 1.6795 1.6481 1.6808 1.6522 1.6657 1.6485 1.6824 1.6580 1.6817 1.6526 1.6817 1.6529 1.6796 1.6481 1.6817 1.6526 1.6827 1.6580 0.0146 0.0146 0.0151 0.0152 0.0160 0.0157 0.0177 0.0179 0.0160 0.0157 0.0150 0.0147 0.0198 0.0139 3.5604 1.2805 0.0207 0.0161 0.0191 0.0150 0.0179 0.0180 0.0156 0.0156 0.0147 0.0146 0.0151 0.0147 0.0177 0.0179 0.0179 0.0180 0.0209 0.0209 0.4163 0.4154 0.0146 0.0146 0.0177 0.0179 0.0148 0.0147 0.0151 0.0147 0.0198 0.0140 0.0223 0.0203 0.0198 0.0140 0.0191 0.0151 0.0160 0.0157 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="214">7.0146 7.0145 7.0145 7.0144 7.0146 7.0143 7.0147 7.0144 7.0145 7.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.0145 7.0145 7.0143 0.0000 0.0000 7.0146 7.0144 7.0146 7.0143 0.0000 0.0000 0.0000 0.0000 7.0145 7.0144 0.0000 0.0000 7.0146 7.0145 7.0145 7.0143 7.0146 7.0144 7.0146 7.0145 7.0145 7.0144 7.0146 7.0143 7.0147 7.0144 7.0145 7.0143 7.0146 7.0143 7.0145 7.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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">-24.749</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">247</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">48.86 30.20 6.81 2.98 2.18 2.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">1 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">S S P:x S S D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-24.020 -24.020 -5.506 -24.020 -24.020 10.422</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 1.00 2.00 2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">40 38 104 96 23 104</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">O O P O O P</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-24.743</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">248</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">48.61 30.59 7.08 3.35 2.06 1.74</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">1 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">S S P:x S D:xz S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-24.020 -24.020 -5.506 -24.020 10.422 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 1.00 2.00 0.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">96 23 105 40 105 38</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">O O P O P O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-24.656</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">249</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="10">28.62 19.07 18.26 10.24 6.48 2.60 2.20 2.00 1.93 1.32</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">1 1 1 1 2 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">S S S S P:z S D:x2-y2 S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -5.506 -24.020 10.422 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">2.00 2.00 2.00 2.00 1.00 2.00 0.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="10">38 52 46 40 104 23 104 90 72 96</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">O O O O P O P O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-24.652</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">250</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">28.38 19.09 18.32 10.43 6.50 3.25 2.20 1.94 1.84</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">1 1 1 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">S S S S P:z S D:x2-y2 S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -5.506 -24.020 10.422 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">2.00 2.00 2.00 2.00 1.00 2.00 0.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">23 90 72 96 105 38 105 52 46</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">O O O O P O P O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-24.629</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">251</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="4">41.74 40.81 8.36 2.30</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="4">1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="4">S S P:y D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="4"
                               units="nonsi:electronvolt">-24.020 -24.020 -5.506 10.422</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="4">2.00 2.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="4">46 52 104 104</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="4">O O P P</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-24.624</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">252</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="4">41.70 40.83 8.36 2.30</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="4">1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="4">S S P:y D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="4"
                               units="nonsi:electronvolt">-24.020 -24.020 -5.506 10.422</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="4">2.00 2.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="4">72 90 105 105</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="4">O O P P</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.663</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">253</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">37.44 5.77 2.69 2.65 2.64 2.61 2.61 2.22 2.22 2.18 2.17 2.03 2.02 2.02 2.01 1.72 1.66 1.65 1.48 1.48 1.39 1.34 1.34 1.14</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 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="24">S S S S S S S S S S S S S S S S S S S S S S S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-24.020 -6.493 -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 -9.089</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">2.00 1.00 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 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">22 106 21 34 67 32 65 33 66 25 60 29 62 26 28 37 36 98 54 43 30 61 27 22</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O H 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">-23.659</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">2 2 3 3 1 1 1 1 2 1 1 1 1 1 3 1 1 1 2 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">S S S S D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 S D:x2-y2 D:x2-y2 D:xz D:xz D:x2-y2 S D:x2-y2 D:x2-y2 D:x2-y2 S D:x2-y2 D:x2-y2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.052 -5.052 0.762 0.762 -4.498 -4.498 -4.498 -4.498 -5.052 -4.498 -4.498 -4.498 -4.498 -4.498 0.762 -4.498 -4.498 -4.498 -5.688 -4.498 -4.498 -5.688</array>
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                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">101 103 101 103 2 15 16 3 100 20 10 18 5 9 100 19 17 4 9 18 5 19</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">Tc Tc Tc Tc W W W W Tc W W W W W Tc W W W W W W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.702</scalar>
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                        <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="24">4.67 4.64 3.38 2.99 2.99 2.62 2.58 1.90 1.88 1.50 1.48 1.47 1.47 1.38 1.31 1.30 1.23 1.23 1.19 1.18 1.13 1.12 1.08 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 2 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">D:x2-y2 D:x2-y2 S D:x2-y2 D:x2-y2 D:xz D:xz D:xz D:xz D:xz D:xz D:xz D:xz S D:x2-y2 D:x2-y2 D:xz D:xz D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:xz D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-4.498 -4.498 -5.052 -4.498 -4.498 -4.498 -4.498 -4.498 -4.498 -4.498 -4.498 -4.498 -4.498 0.762 -4.498 -4.498 -4.498 -4.498 -4.498 -4.498 -4.498 -4.498 -4.498 -4.498</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.80 0.80 2.00 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">20 10 103 15 2 5 18 7 12 20 10 17 4 103 9 19 13 8 5 18 7 12 15 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">W W Tc W W W W W W W W W W Tc 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">1.718</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="20">8.86 8.79 8.72 8.69 5.04 4.95 4.86 4.79 2.48 2.48 2.27 2.24 1.50 1.48 1.41 1.39 1.37 1.35 1.32 1.29</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">2 2 2 2 3 3 3 3 1 1 1 1 1 1 1 1 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">S S S S S S S S D:yz D:yz D:yz D:yz D:yz D:yz D:yz D:yz S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.688 -5.688 -5.688 -5.688 1.231 1.231 1.231 1.231 -4.498 -4.498 -4.498 -4.498 -4.498 -4.498 -4.498 -4.498 -5.688 -5.688 -5.688 -5.688</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">19 3 9 16 19 9 3 16 20 10 15 2 7 12 5 18 4 17 13 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">1.886</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="28">16.08 10.38 8.60 4.67 -4.05 3.91 2.32 2.31 -2.12 -2.10 1.76 1.75 -1.67 1.56 1.56 1.51 1.43 1.43 1.38 1.38 1.33 1.32 1.31 1.30 1.29 1.22 1.11 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 2 3 2 2 2 1 1 2 2 3 3 3 1 1 2 2 2 1 1 1 1 3 3 3 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">S P:x S S D:x2-y2 S D:xz D:xz D:xz P:z S S P:x D:x2-y2 D:x2-y2 P:z D:x2-y2 D:x2-y2 D:xz D:xz D:xz D:xz S S S P:z D:x2-y2 D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-6.493 -5.506 0.762 -5.052 3.846 2.471 -4.498 -4.498 3.846 9.585 1.231 1.231 2.188 -4.498 -4.498 -5.506 4.055 4.055 -4.498 -4.498 -4.498 -4.498 1.231 1.231 41.409 -9.089 -4.498 -4.498</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.00 1.00 0.00 2.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.80 1.00 0.00 0.00 0.80 0.80 0.80 0.80 0.00 0.00 0.00 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">107 105 102 102 102 107 6 11 102 21 7 12 105 10 20 104 8 13 9 19 7 12 19 9 107 21 9 19</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">H P Tc Tc Tc H W W Tc O W W P W W P W W W W W W W W H O W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.952</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="25">7.54 4.75 4.74 3.99 2.72 2.67 2.22 2.21 2.10 2.06 2.05 2.05 1.94 1.92 1.67 1.56 1.55 1.24 1.24 1.23 1.22 1.18 1.17 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 3 3 3 1 1 1 1 2 2 1 1 1 1 2 3 3 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:z S S S D:yz D:yz D:x2-y2 D:x2-y2 S P:z D:xz D:xz P:y P:y P:x S S D:yz D:x2-y2 D:x2-y2 D:yz D:z2 D:z2 P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.506 1.231 1.231 0.762 -4.498 -4.498 -4.498 -4.498 -13.975 -5.506 -4.498 -4.498 -9.089 -9.089 -5.506 1.231 1.231 -4.498 -4.498 -4.498 -4.498 -4.498 -4.498 -9.089 -9.089</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.00 0.00 0.00 0.00 0.80 0.80 0.80 0.80 2.00 1.00 0.80 0.80 1.33 1.33 1.00 0.00 0.00 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">105 11 6 102 19 9 6 11 105 104 7 12 58 63 105 14 1 13 8 13 8 6 11 79 24</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">P W W Tc W W W W P P W W O O P W W W W W W W W O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.970</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="22">5.75 5.64 5.03 5.02 3.70 3.54 3.40 2.36 2.31 2.30 2.15 1.42 1.39 1.37 1.37 1.35 1.32 1.30 1.20 1.09 1.06 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">3 3 2 2 2 3 3 1 2 1 1 1 3 1 1 2 1 3 2 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">S S S P:z S S S D:yz S D:yz S P:y S P:y D:x2-y2 P:x D:x2-y2 S S P:z D:xz D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">0.762 0.762 -5.052 -5.506 -5.052 1.231 1.231 -4.498 -13.975 -4.498 -6.493 -9.089 1.231 -9.089 -4.498 -5.506 -4.498 1.231 -5.052 -5.506 -4.498 -4.498</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.00 0.00 2.00 1.00 2.00 0.00 0.00 0.80 2.00 0.80 1.00 1.33 0.00 1.33 0.80 1.00 0.80 0.00 2.00 1.00 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">103 101 101 104 103 14 1 16 104 3 107 47 6 70 1 104 14 11 102 105 17 4</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">Tc Tc Tc P Tc W W W P W H O W O W P W W Tc P W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.976</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="14">14.39 14.38 14.31 14.29 5.21 5.13 5.11 5.03 -1.10 -1.09 -1.08 -1.08 -1.05 -1.03</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">-5.688 -5.688 -5.688 -5.688 1.231 1.231 1.231 1.231 -1.119 -1.119 -0.500 -0.500 -0.500 -0.500</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">18 7 5 12 12 18 5 7 103 101 18 7 12 5</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">W W W W W W W W Tc Tc W W W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.046</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">689</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">9.07 6.72 5.11 4.97 4.02 3.99 3.59 3.57 2.85 2.61 2.60 2.55 1.59 1.58 1.40 1.26 1.25 1.16 1.15 1.14 1.05 -1.01 -1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">2 2 3 3 1 1 3 3 1 2 3 3 1 1 3 3 3 1 1 1 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:x S S S D:xz D:xz S S S S S S D:x2-y2 D:x2-y2 S S S D:x2-y2 D:x2-y2 S D:xz S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-5.506 -5.052 1.231 1.231 -4.498 -4.498 1.231 1.231 -6.493 -5.052 0.762 0.762 -4.498 -4.498 0.762 1.231 1.231 -4.498 -4.498 -6.493 10.422 -5.688 -5.688</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.00 2.00 0.00 0.00 0.80 0.80 0.00 0.00 1.00 2.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.80 0.80 1.00 0.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">104 100 18 5 1 14 15 2 107 102 102 100 2 15 101 3 16 5 18 106 104 15 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">P Tc W W W W W W H Tc Tc Tc W W Tc W W W W H P W W</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
