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                     <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">2350.78762638</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">6993.82242750</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="3030" startLine="3028">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="3034" startLine="3032">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="3043" startLine="3036">
                     <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">        I 0.0 0.0 -0.0037618 adf.R=1.967</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 0.0793295 3.6147342 1.8848359 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 0.0793295 -3.6147342 1.8848359 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 3.0907869 -1.8760685 1.8848359 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -3.1701164 1.7386658 1.8848359 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -3.1701164 -1.7386658 1.8848359 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 3.0907869 1.8760685 1.8848359 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.8214957000000001 1.4228724 1.1223393 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.6429915 0.0 1.1223393 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.8214957000000001 -1.4228724 1.1223393 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.0 0.0 3.9864399 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.5858803 1.2792596 3.6679894 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.5858803 -1.2792596 3.6679894 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.4648775 0.0 1.8311777 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.4008115 1.5998082 3.6679894 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.7324387 -3.0006719 1.8311777 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.1850688 2.8790678 3.6679894 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.1850688 -2.8790678 3.6679894 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.7324387 3.0006719 1.8311777 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.4008115 -1.5998082 3.6679894 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.0492227 0.0 1.8194725 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.0246113 3.5067297 1.8194725 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.0246113 -3.5067297 1.8194725 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.1032941 5.2733476 2.3765847 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.1032941 -5.2733476 2.3765847 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.6185001 -2.5472185 2.3765847 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.515206 2.7261292 2.3765847 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.515206 -2.7261292 2.3765847 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.6185001 2.5472185 2.3765847 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 3.1490683 1.7390825 -1.8925748 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -3.0806237 -1.8576319 -1.8925748 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -0.06844450000000001 -3.5967143 -1.8925748 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -0.06844450000000001 3.5967143 -1.8925748 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -3.0806237 1.8576319 -1.8925748 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 3.1490683 -1.7390825 -1.8925748 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.6430977 0.0 -1.1438444 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.8215488 1.4229643 -1.1438444 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.8215488 -1.4229643 -1.1438444 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.0 0.0 -3.9662431 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.1101834 2.8293303 -3.6575578 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.5053636 1.3192435 -3.6575578 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.7469316 -3.0257743 -1.6611087 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.3951802 -1.5100867 -3.6575578 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.4938632 0.0 -1.6611087 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.3951802 1.5100867 -3.6575578 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.5053636 -1.3192435 -3.6575578 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.7469316 3.0257743 -1.6611087 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.1101834 -2.8293303 -3.6575578 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.0051062 3.4729458 -2.0092686 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.0102124 0.0 -2.0092686 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.0051062 -3.4729458 -2.0092686 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.4924828 2.7292692 -2.3855991 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.6098578 -2.5259696 -2.3855991 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.1173751 -5.2552388 -2.3855991 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.1173751 5.2552388 -2.3855991 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.6098578 2.5259696 -2.3855991 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.4924828 -2.7292692 -2.3855991 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 0.9376622999999999 1.6240788 -4.9365243 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 0.9376622999999999 -1.6240788 -4.9365243 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -1.8753246 0.0 -4.9365243 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.8222026 -1.4240968 -5.8367734 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.8222026 1.4240968 -5.8367734 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.6444053 0.0 -5.8367734 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.588111 2.750689 -6.1189412 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.588111 -2.750689 -6.1189412 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.1762221 0.0 -6.1189412 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 0.9429155 1.6331776 4.9502237 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 0.9429155 -1.6331776 4.9502237 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -1.8858311 0.0 4.9502237 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.8365564 -1.4489582 5.8124459 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.8365564 1.4489582 5.8124459 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.6731129 0.0 5.8124459 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.5673335 2.7147012 6.1846296 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.5673335 -2.7147012 6.1846296 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.134667 0.0 6.1846296 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.06841650000000001 3.9661383 -0.0033285 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.06841650000000001 -3.9661383 -0.0033285 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.4689848 1.9238187 -0.0033285 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.4005683 -2.0423196 -0.0033285 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.4689848 -1.9238187 -0.0033285 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.4005683 2.0423196 -0.0033285 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Charge -9.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    BondOrders</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         1 8 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         2 17 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         2 19 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         2 22 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         2 24 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         2 76 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         3 16 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         3 18 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         3 23 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         3 25 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         3 77 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         4 14 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         4 20 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         4 23 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         4 26 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         4 80 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         5 12 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         5 19 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         5 21 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         5 27 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         5 81 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         6 13 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         6 16 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         6 21 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         6 28 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         6 79 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         7 14 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         7 15 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         7 22 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         7 29 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         7 78 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         30 36 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         30 45 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         30 47 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         30 50 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         30 52 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         30 78 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         31 38 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         31 44 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         31 46 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         31 51 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         31 53 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         31 79 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         32 38 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         32 42 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         32 48 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         32 51 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         32 54 1.0</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         33 37 1.0</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         33 55 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         33 76 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 37 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 41 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 44 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 49 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 56 1.0</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 36 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 42 1.0</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 50 1.0</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 80 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         58 39 1.0</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         58 63 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         58 64 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         59 39 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         59 43 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         59 48 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         59 61 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         59 63 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         59 65 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         60 39 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         60 41 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         60 46 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         60 61 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         60 62 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         60 66 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         67 11 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         67 15 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         67 17 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         67 71 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         67 72 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         67 73 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         68 11 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         68 18 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         68 20 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         68 70 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         68 72 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         68 74 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         69 11 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         69 12 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         69 13 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         69 70 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         69 71 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         69 75 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">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    XC</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        GGA BP86</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</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">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">-9</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">
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="81">I W W W W W W O O O O O O O O O O O O O O O O O O O O O O W W W W W W O O O O O O O O O O O O O O O O O O O O O O W W W O O O O O O W W W O O O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="81">3.40155103 2.50984549 2.50984521 2.51001582 2.50993646 2.50993636 2.51001604 -1.10846002 -1.10926470 -1.10846006 -1.01538465 -0.93545304 -0.93545392 -0.93361438 -0.93566983 -0.93407763 -0.93570564 -0.93570617 -0.93407638 -0.93567119 -0.91389805 -0.91353770 -0.91353766 -0.81673260 -0.81673242 -0.81694207 -0.81685387 -0.81685310 -0.81694205 2.51090019 2.51098213 2.51067814 2.51067810 2.51098150 2.51090033 -1.10529227 -1.10500263 -1.10500263 -1.01163474 -0.93125179 -0.93132716 -0.92646637 -0.93112764 -0.92599294 -0.93113149 -0.93132610 -0.92646643 -0.93125211 -0.92406414 -0.92442754 -0.92406424 -0.81902531 -0.81955625 -0.81897990 -0.81897959 -0.81955690 -0.81902545 2.47898025 2.47898245 2.47897893 -0.95961286 -0.95961308 -0.96044889 -0.87022210 -0.87022197 -0.87067530 2.48104409 2.48104442 2.48066144 -0.96070714 -0.96070974 -0.96135584 -0.86733437 -0.86733405 -0.86759761 -0.94165523 -0.94165509 -0.94173227 -0.94168495 -0.94173229 -0.94168485</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="81">2.14168939 1.89761681 1.89761628 1.89784442 1.89795191 1.89795144 1.89784472 -0.69646295 -0.69712442 -0.69646291 -0.58956918 -0.69718902 -0.69718995 -0.69407159 -0.69704804 -0.69496273 -0.69704122 -0.69704189 -0.69496164 -0.69704956 -0.74857646 -0.74865829 -0.74865790 -0.74393876 -0.74393818 -0.74379819 -0.74392586 -0.74392456 -0.74379833 1.89576809 1.89562441 1.89536339 1.89536366 1.89562385 1.89576807 -0.68943204 -0.68871431 -0.68871433 -0.58286244 -0.69029659 -0.69101833 -0.68372435 -0.69086930 -0.68277909 -0.69087315 -0.69101727 -0.68372429 -0.69029749 -0.75777817 -0.75801311 -0.75777810 -0.74623377 -0.74662632 -0.74639492 -0.74639498 -0.74662749 -0.74623358 1.87527005 1.87527214 1.87515592 -0.81753827 -0.81753855 -0.81893977 -0.79707003 -0.79706887 -0.79730801 1.87731075 1.87731078 1.87704831 -0.81383965 -0.81384266 -0.81487118 -0.79631808 -0.79631703 -0.79653327 -0.70475428 -0.70475376 -0.70518121 -0.70527185 -0.70518123 -0.70527162</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="81">2.11760226 2.00934287 2.00934213 2.01104849 2.00922998 2.00922944 2.01104878 -0.73426989 -0.73822256 -0.73427000 -0.63018500 -0.76476598 -0.76476728 -0.78334319 -0.76394577 -0.77226532 -0.76405039 -0.76405171 -0.77226426 -0.76394793 -0.79204245 -0.79154932 -0.79154839 -0.71026372 -0.71026297 -0.70727506 -0.70855105 -0.70854958 -0.70727523 2.00473934 2.00734240 2.00501865 2.00501913 2.00734188 2.00473905 -0.72589747 -0.72115673 -0.72115681 -0.62251310 -0.75951448 -0.76027149 -0.77281023 -0.76022722 -0.78353917 -0.76023197 -0.76027032 -0.77281013 -0.75951619 -0.79179541 -0.79239252 -0.79179505 -0.71130548 -0.71091490 -0.71294229 -0.71294249 -0.71091623 -0.71130539 1.96520251 1.96520427 1.96107223 -0.84969736 -0.84969765 -0.85260371 -0.76099603 -0.76099460 -0.75971999 1.96930318 1.96930301 1.96433552 -0.84978468 -0.84978820 -0.85255610 -0.76037167 -0.76037029 -0.75907340 -0.77358240 -0.77358170 -0.77227538 -0.77210237 -0.77227555 -0.77210190</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-583.122372</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">484.975985</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">84.833300</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-593.469261</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-81.891508</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">0.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-688.673845</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="81">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="81">I W W W W W W O O O O O O O O O O O O O O O O O O O O O O W W W W W W O O O O O O O O O O O O O O O O O O O O O O W W W O O O O O O W W W O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="81">3.12611079 2.58232283 2.58232165 2.58251518 2.58096065 2.58095775 2.58251382 -1.08060249 -1.07953067 -1.08060220 -1.05148271 -0.95802977 -0.95803014 -0.97194941 -0.95719016 -0.97221414 -0.95653330 -0.95653350 -0.97221201 -0.95719117 -0.97398405 -0.97442369 -0.97442380 -0.80371161 -0.80371034 -0.80341935 -0.80344967 -0.80344705 -0.80341984 2.58219868 2.58397593 2.58395994 2.58396366 2.58397328 2.58220091 -1.08036990 -1.08261357 -1.08261394 -1.04632769 -0.94865644 -0.95009204 -0.95769990 -0.94888925 -0.95930165 -0.94889398 -0.95009163 -0.95770025 -0.94865559 -0.99218125 -0.99060352 -0.99218166 -0.80586580 -0.80588708 -0.80572810 -0.80572892 -0.80588814 -0.80586559 2.48981564 2.48983095 2.49556239 -0.97228804 -0.97228716 -0.97158491 -0.84448799 -0.84448659 -0.84465462 2.50256235 2.50255827 2.50710214 -0.97403369 -0.97403664 -0.97438695 -0.84206483 -0.84206245 -0.84191341 -0.97325001 -0.97324996 -0.97293076 -0.97341520 -0.97293145 -0.97341521</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.03646483 -0.00003923 -0.13699803</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">0.136998</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">147.75680671 0.00003837 -0.22899195 147.51607671 0.00019029 -295.27288342</array>
               </module>
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1660">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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34.712458 34.713211 34.729064 34.747610 34.772495 34.905175 34.905711 35.055659 35.061943 35.068985 35.173662 35.177601 35.181410 35.210562 35.212333 35.225517 35.257250 35.533227 35.536201 35.559922 35.561162 35.564390 35.616056 35.617632 35.741783 35.743003 35.745622 35.823766 35.855934 35.857614 35.870920 35.926254 35.927261 36.020414 36.042510 36.049469 36.179461 36.182361 36.250602 36.312625 36.366273 36.366423 36.448945 36.562990 36.580975 36.581267 36.660100 36.661906 36.667937 36.710265 36.714255 36.798384 36.822897 36.830171 36.889547 36.967015 36.969786 37.088721 37.095223 37.175562 37.186902 37.244817 37.248892 37.315241 37.436969 37.537220 37.553990 37.556467 37.618406 37.618439 37.729525 37.907114 37.909163 38.027455 38.031303 38.042101 38.186222 38.188077 38.251238 38.255679 38.274573 38.278359 38.437488 38.449758 38.541123 38.542775 38.686731 38.811867 38.913354 38.921231 39.071172 39.182257 39.184594 39.188655 39.195089 39.229363 39.267987 39.396595 39.402019 39.497829 39.500252 39.564363 39.743772 39.747767 39.759078 39.985016 39.985645 40.197226 40.217638 40.219060 40.223527 40.357573 40.359144 40.526269 40.527540 40.938900 40.939399 41.012547 41.233041 41.277814 41.315844 41.328318 41.666117 41.793666 41.793821 41.931968 42.221230 42.221379 42.354252 42.407550 42.407768 42.469162 42.475500 42.649972 42.762540 42.799911 42.804649 42.917052 42.920684 42.929202 43.078758 43.096439 43.205457 43.235093 43.242263 43.417063 43.429543 43.481969 43.496885 43.512067 43.539945 43.612109 43.713915 43.725697 43.745887 43.800441 44.097180 44.099380 44.148287 44.271011 44.274474 44.412202 44.419493 44.713623 44.725460 44.731700 44.751886 44.994355 45.025468 45.030589 45.030935 45.156092 45.256946 45.262628 45.624073 45.628308 45.722030 45.793583 45.796583 45.923932 46.325042 46.333946 46.334765 46.341705 46.348763 46.526024 46.601312 46.618811 46.666602 46.994357 46.996232 47.271370 47.319603 47.324064 47.613378 47.709020 47.913597 47.920614 48.066593 48.079972 48.332090 48.442383 48.723243 49.058927 49.060048 49.073338 49.175751 49.176386 49.615842 49.631452 49.804763 49.918413 50.277438 50.280365 50.304650 50.412874 50.423222 50.448811 50.694219 50.844285 50.848322 51.133924 51.134555 51.238266 51.246938 51.341809 51.352450 51.661888 51.663602 52.041987 52.515167 52.548789 52.553585 52.630505 52.631105 52.726526 52.955509 52.961655 53.075042 53.286276 53.292532 53.304250 53.516566 53.570718 53.572024 53.628564 53.906943 53.913537 53.928456 54.061778 54.075847 54.081710 54.310542 54.315194 54.356445 54.568301 54.690849 54.694732 55.153505 55.157408 55.195887 55.305737 55.308556 55.458394 55.460448 55.501299 55.640939 55.907910 55.912398 56.153372 56.259876 56.573292 56.582221 56.912594 57.114734 57.121666 57.252052 57.258853 57.290416 57.335516 57.517312 57.523540 57.562189 57.902405 58.054604 58.100907 58.102738 58.269407 58.275891 58.427739 58.555009 58.561073 58.731075 58.765640 58.773949 58.903360 58.911928 58.926366 59.346716 59.366852 59.388443 59.539233 59.544205 59.873287 59.880498 59.898466 60.147595 60.150037 60.327806 60.337058 60.401192 60.458940 60.712996 60.858127 60.869895 60.887390 60.891300 61.093503 61.093503 61.376696 61.391042 61.591595 61.602768 61.649454 61.751895 62.017638 62.022453 62.553919 62.565476 62.568800 62.942141 62.969039 62.987574 63.452577 63.457273 63.717258 63.800175 63.804924 63.997821 63.998815 64.979928 64.982320 65.156057 65.533055 65.925719 65.927731 66.468062 66.468611 66.792074 66.992832 66.996376 67.072261 67.686834 67.694056 67.695543 67.784983 68.069063 68.072897 68.308127 68.420129 68.420350 68.785455 68.905988 68.915448 69.402837 69.487909 69.491549 69.713471 69.719558 70.075922 70.146348 70.150069 70.469543 71.107620 71.506309 71.522323 71.630492 71.833526 71.836013 72.551342 72.570232 72.593414 74.071138 74.073511 74.683870 74.693522 75.387346 75.402009 75.407798 75.644760 76.785272 77.512548 77.942871 78.690759 78.729668 78.743834 79.289505 79.318953 79.347165 79.462762 80.486644 80.496089 80.632774 80.637474 81.013303 81.329400 81.347263 81.471639 82.156273 82.163960 82.191628 83.329726 83.340216 83.774545 84.128552 85.283644 85.290487 85.493310 86.000838 86.010477 87.434998 87.441787 87.811576 87.881773 88.829531 88.836434 90.628310 90.642816 91.122830 103.809483 103.909930 103.912455 104.357723 104.466914 104.736694 104.747087 104.791248 105.215759 105.232878 105.610977 105.842964 105.859503 105.935642 106.290488 106.319056 106.495782 106.520571 119.020222 121.076013 121.358646 121.370604 121.741481 121.760607 121.793739 122.261339 122.267629 122.579694 123.055699 123.068133 123.561348 124.027209 124.035619 124.423362 124.618195 124.619672 124.815842 124.826922 125.264706 125.712838 125.725025 125.826753 126.040105 126.587095 126.600133 127.422872 127.530275 127.535561 127.888913 127.891889 128.000166 128.112199 128.299180 129.068761 129.337087 129.339269 129.643048 129.654205 129.901424 130.012065 130.551282 130.551835 130.757714 130.868793 130.871943 131.162587 131.169214 131.697771 131.720714 131.726351 132.192359 132.342234 132.353798 132.365118 132.561411 132.571457 132.669353 132.756260 133.010820 133.017475 133.207635 133.242908 133.252248 133.644990 133.662330 134.102154 134.119723 134.129313 134.271065 134.374979 134.574727 134.578466 134.596990 134.600332 135.233643 135.239395 135.379866 135.901929 135.929581 136.016671 136.416780 136.416743 136.866413 137.179279 137.182834 137.416346 137.648367 137.652810 137.974464 138.057134 138.063906 138.845835 138.856244 138.984658 139.373035 139.387557 139.931289 140.310234 140.380609 140.393614 140.648101 140.949623 140.950649 141.113040 141.121523 142.339153 142.494104 142.503474 142.918599 142.937236 143.064024 143.207551 143.517920 143.531891 143.535308 143.996420 144.285760 144.297874 145.083427 145.086090 145.487697 145.504394 145.875756 146.191663 146.191813 146.391838 146.401454 146.615077 146.847293 146.992866 147.003093 147.428601 147.665979 147.825907 147.843648 148.353630 148.622274 148.951199 148.960478 149.170699 149.237536 149.251210 149.436623 149.445084 149.534050 149.845655 149.878592 150.157347 150.770836 150.790014 151.510603 151.515472 151.624111 151.859301 151.887747 151.922099 152.142064 153.048386 153.192893 153.270861 153.285503 153.639795 153.971377 153.979365 153.999410 154.533532 154.656862 154.664290 155.622846 155.627549 155.873512 156.532537 156.535800 157.161053 157.172223 157.336150 157.340992 157.598029 157.953892 157.960210 158.332660 158.882885 158.964510 158.970923 159.893376 159.893734 162.529276 162.954113 162.997266 163.016761 164.710740 165.356510 165.394918 165.919530 165.930440 166.659082 167.339684 167.355147 167.575431 167.593625 167.954772 169.682571 169.695293 171.415617 171.443419 172.004697 172.022442 172.661188 173.676761 173.676953 174.537746 174.876100 176.287427 176.848343 176.868912 177.264824 177.278660 177.745019 178.844642 179.121340 179.147618 179.149732 181.105228 181.111400 182.008050 182.370335 182.622525 183.470059 184.097895 184.101977 185.396402 185.825884 185.834741 187.457287 187.484699 192.898717 192.917106 198.144468 913.606259 913.638902 917.794607 918.054564 924.140663 926.149207 926.160241 927.469680 927.867979 927.875454 928.954667 929.143530 929.149722 931.595789 931.627367 932.164203 932.164419 932.271806 933.572344 933.574764 934.012972 936.590227 936.612528 937.473147 937.509766 938.493408 939.377285 940.599433 940.635172 941.085233 942.832230 942.902432 943.757997 944.421896 944.465260 945.448716 946.762218 946.797071 947.063199 947.348305 948.423368 948.487565 948.490113 950.386917 953.469395 953.472945 955.557006 955.608541 957.346472 959.554272 959.570156 960.321040 960.493821 960.533904 962.023904 964.383846 964.417847 967.735883 969.949456 969.962546 973.226254 978.454704 82894.693197 82900.337164 82911.376240 82912.898246 82912.902766 82913.103977 82913.147255 82917.707435 82917.747301 82919.533705 82930.793661 82930.863108 82930.870011 82936.337691 82936.363609 82956.738949 82958.357102 82958.373402</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="1660">A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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>
                  </list>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-25.30828514</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:electronvolt">-688.673845</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-9</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
               <module cmlx:templateRef="fit.test">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000077972</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00262023167702</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00171037569784</scalar>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="81">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="81">I W W W W W W O O O O O O O O O O O O O O O O O O O O O O W W W W W W O O O O O O O O O O O O O O O O O O O O O O W W W O O O O O O W W W O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="81">3.1261 2.5823 2.5823 2.5825 2.5810 2.5810 2.5825 -1.0806 -1.0795 -1.0806 -1.0515 -0.9580 -0.9580 -0.9719 -0.9572 -0.9722 -0.9565 -0.9565 -0.9722 -0.9572 -0.9740 -0.9744 -0.9744 -0.8037 -0.8037 -0.8034 -0.8034 -0.8034 -0.8034 2.5822 2.5840 2.5840 2.5840 2.5840 2.5822 -1.0804 -1.0826 -1.0826 -1.0463 -0.9487 -0.9501 -0.9577 -0.9489 -0.9593 -0.9489 -0.9501 -0.9577 -0.9487 -0.9922 -0.9906 -0.9922 -0.8059 -0.8059 -0.8057 -0.8057 -0.8059 -0.8059 2.4898 2.4898 2.4956 -0.9723 -0.9723 -0.9716 -0.8445 -0.8445 -0.8447 2.5026 2.5026 2.5071 -0.9740 -0.9740 -0.9744 -0.8421 -0.8421 -0.8419 -0.9733 -0.9732 -0.9729 -0.9734 -0.9729 -0.9734</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="81">1.4785 2.0818 2.0818 2.0815 2.0817 2.0817 2.0815 1.9545 1.9542 1.9545 1.9465 1.9326 1.9326 1.9299 1.9325 1.9300 1.9323 1.9323 1.9300 1.9325 1.9449 1.9449 1.9449 1.9660 1.9660 1.9659 1.9659 1.9659 1.9659 2.0831 2.0823 2.0827 2.0827 2.0823 2.0831 1.9534 1.9537 1.9537 1.9484 1.9324 1.9332 1.9325 1.9328 1.9331 1.9328 1.9332 1.9325 1.9324 1.9436 1.9435 1.9436 1.9654 1.9653 1.9654 1.9654 1.9653 1.9654 2.1027 2.1027 2.1009 1.9433 1.9433 1.9429 1.9567 1.9567 1.9568 2.1021 2.1021 2.1011 1.9426 1.9426 1.9427 1.9571 1.9571 1.9573 1.9296 1.9296 1.9294 1.9295 1.9294 1.9295</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="81">2.3844 6.0811 6.0811 6.0809 6.0818 6.0818 6.0809 5.1030 5.1023 5.1030 5.0713 4.9966 4.9966 5.0117 4.9958 5.0119 4.9954 4.9954 5.0119 4.9958 4.9971 4.9975 4.9975 4.8052 4.8052 4.8050 4.8051 4.8051 4.8050 6.0827 6.0817 6.0814 6.0814 6.0817 6.0827 5.1042 5.1061 5.1061 5.0633 4.9878 4.9883 4.9933 4.9875 4.9943 4.9875 4.9883 4.9933 4.9878 5.0168 5.0154 5.0168 4.8081 4.8083 4.8080 4.8080 4.8083 4.8081 6.1227 6.1227 6.1200 4.9977 4.9977 4.9974 4.8586 4.8586 4.8587 6.1170 6.1170 6.1150 5.0001 5.0001 5.0004 4.8556 4.8556 4.8552 5.0153 5.0153 5.0152 5.0157 5.0152 5.0157</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="81">0.0110 3.2505 3.2505 3.2508 3.2513 3.2513 3.2508 0.0231 0.0231 0.0231 0.0336 0.0289 0.0289 0.0303 0.0289 0.0304 0.0289 0.0289 0.0304 0.0289 0.0320 0.0320 0.0320 0.0325 0.0325 0.0325 0.0325 0.0325 0.0325 3.2478 3.2477 3.2476 3.2476 3.2477 3.2478 0.0228 0.0228 0.0228 0.0346 0.0285 0.0286 0.0318 0.0286 0.0319 0.0286 0.0286 0.0318 0.0285 0.0318 0.0317 0.0318 0.0323 0.0323 0.0323 0.0323 0.0323 0.0323 3.2804 3.2804 3.2792 0.0313 0.0313 0.0312 0.0292 0.0292 0.0292 3.2740 3.2740 3.2724 0.0313 0.0313 0.0313 0.0294 0.0294 0.0293 0.0283 0.0283 0.0283 0.0283 0.0283 0.0283</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="81">0.0000 0.0043 0.0043 0.0043 0.0043 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.0043 0.0043 0.0043 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.0044 0.0044 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">-24.736</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">73</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="8">28.72 9.60 9.58 9.58 9.15 9.11 9.11 -4.89</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="8">1 1 1 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="8">S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="8"
                               units="nonsi:electronvolt">-17.346 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.965</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="8">2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="8">1 21 22 20 42 43 44 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="8">I O O O O O O I</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.879</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">74</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">5.96 5.87 5.87 4.66 4.66 4.54 2.88 2.84 2.84 2.51 2.51 2.46 2.16 2.16 2.16 2.16 2.15 2.15 2.07 1.74 1.74 1.74 1.74 1.73 1.73 1.34 1.34 1.34 1.34 1.33 1.33 1.11 1.10 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 1 1 1 1 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="34">S S S S S S S S S S S S 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="34"
                               units="nonsi:electronvolt">-24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -17.346 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">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 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="34">50 53 48 55 57 56 26 28 31 35 34 33 51 49 46 54 47 52 1 77 76 78 80 79 81 32 27 30 29 25 24 66 65 64</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">O O O O O O O O O O O O O O O O O O I 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">-23.819</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">75</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">7.04 6.94 6.94 6.80 6.80 6.68 4.54 4.34 4.34 4.27 4.27 4.06 1.64 1.64 1.62 1.62 1.57 1.57 1.02 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">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="21">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="21"
                               units="nonsi:electronvolt">-24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">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="21">26 35 34 28 31 33 50 53 48 55 57 56 32 27 30 29 25 24 72 71 70</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">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">-23.718</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">76</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">7.75 7.73 6.06 6.05 5.89 5.88 5.61 5.61 5.14 5.13 3.14 3.14 2.94 2.94 2.24 2.23 1.51 1.50 1.42 1.41 1.11 1.10</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">-24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141</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">53 48 34 35 76 77 55 57 31 28 46 54 29 30 78 80 27 32 51 49 20 22</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">-23.717</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">77</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">10.29 8.19 7.48 6.74 5.10 5.10 3.75 3.75 2.92 2.92 2.85 2.85 2.64 2.63 1.94 1.94 1.91 1.91 1.83 1.83 1.79 1.79 1.59 1.59 1.49 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 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="26">S S S S 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="26"
                               units="nonsi:electronvolt">-24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">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 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">50 33 56 26 81 79 80 78 24 25 47 52 48 53 35 34 49 51 55 57 31 28 32 27 21 42</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O 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">-23.521</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">78</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">10.66 10.64 9.93 9.91 9.82 9.80 8.60 8.58 1.78 1.78 1.53 1.53</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">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="12">34 35 53 48 28 31 57 55 29 30 46 54</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">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">-23.520</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">79</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">15.07 14.40 12.41 9.16 4.25 4.22 3.84 3.82 2.56 2.54 2.35 2.33 2.06 2.05 1.31 1.31</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 S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141</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 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">50 26 33 56 35 34 55 57 31 28 48 53 24 25 49 51</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">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">-23.513</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">80</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">5.50 4.61 4.61 4.28 4.25 4.14 4.14 3.85 3.28 3.28 3.05 3.05 2.87 2.61 2.61 2.52 2.51 2.21 2.19 2.19 2.02 2.01 1.78 1.78 1.55 1.55 1.50 1.50 1.42 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 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="30">S S S S S S S S 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="30"
                               units="nonsi:electronvolt">-24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">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 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="30">56 65 64 33 66 48 53 45 31 28 47 52 72 70 71 57 55 23 46 54 51 49 32 27 34 35 30 29 50 26</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">O O O O O O O O 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">-23.495</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">81</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">6.15 6.06 6.06 5.02 4.04 4.04 3.97 3.45 2.95 2.95 2.92 2.92 2.85 2.85 2.33 2.09 2.09 2.05 2.05 2.00 2.00 1.94 1.94 1.89 1.89 1.82 1.34 1.15 1.15 1.05 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 1 1 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="31">S S S S S S S S S 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="31"
                               units="nonsi:electronvolt">-24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">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 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="31">72 71 70 23 65 64 66 45 30 29 25 24 32 27 26 34 35 52 47 31 28 51 49 54 46 33 56 55 57 53 48</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">O O O O O O O O O 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">-23.405</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">82</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">11.91 11.91 6.26 6.25 6.20 6.20 3.47 3.44 3.18 3.06 2.72 2.70 2.53 2.51 2.16 1.84 1.72 1.71 1.34 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">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="20">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="20"
                               units="nonsi:electronvolt">-24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">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="20">76 77 30 29 54 46 78 80 56 26 25 24 79 81 72 66 52 47 51 49</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">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">-23.405</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
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                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.80 0.80 0.80 0.80 0.80 0.80 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="16">16 19 16 5 6 19 12 9 13 8 15 14 4 7 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">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">0.409</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">383</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">4.43 4.41 4.41 3.62 3.62 3.55 2.70 2.66 2.66 2.26 2.26 2.20 1.40 1.40 1.39 1.39 1.38 1.38 1.22 1.21 1.20 1.20 1.20 1.20 1.19 1.19</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">3 3 3 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 1 1 3 3 3 3 3 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">S S S S S S S S S S S S S S S S S S D:xz D:xz S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">1.301 1.301 1.301 1.301 1.301 1.301 -5.836 -5.836 -5.836 -5.836 -5.836 -5.836 1.301 1.301 1.301 1.301 1.301 1.301 -4.627 -4.627 1.301 1.301 1.301 1.301 1.301 1.301</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">16 15 14 18 17 19 16 15 14 18 17 19 9 12 13 8 10 11 19 16 4 7 6 5 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">W W W W W W 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">0.524</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">384</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">2.48 2.47 2.47 2.46 2.46 2.45 2.44 2.43 2.41 2.40 2.38 2.37 1.78 1.66 1.29 1.29 1.26 1.25 1.19 1.19 1.18 1.17 1.15 1.15 1.13 1.13 1.08 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 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="28">D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:yz D:yz D:xz D:xz D:xz D:xz D:yz D:yz P:y P:y D:yz D:yz D:xz D:xz D:xz D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">2 3 4 7 6 5 11 10 13 8 9 12 19 16 17 18 15 14 10 11 66 72 3 2 7 4 13 8</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">W W W W W W W W W W W W W W W W W W W W O O W W W W W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.564</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">385</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">-6.01 3.42 3.42 3.42 3.42 3.40 3.40 3.05 3.05 3.03 3.03 3.01 3.01 1.35 1.35 1.35 1.35 1.34 1.34 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">2 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">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="21"
                               units="nonsi:electronvolt">2.965 1.301 1.301 1.301 1.301 1.301 1.301 1.301 1.301 1.301 1.301 1.301 1.301 -5.836 -5.836 -5.836 -5.836 -5.836 -5.836 -5.836 -5.836</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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="21">1 4 7 2 3 6 5 8 13 11 10 12 9 4 7 2 3 5 6 8 13</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">I W W W W W W W W W W W W W W W W W W W W</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
