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                  </list>
                  <list cmlx:templateRef="other" endLine="3228" startLine="3221">
                     <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>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.748642 1.296686 4.951346 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.934208 0.0 6.296852 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.582043 2.802733 1.773405 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.175624 1.339253 3.774384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.024494 0.0 1.652028 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.697363 2.939919 2.092384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.521512 0.0 2.319963 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        S 0.0 0.0 1.554604 adf.R=1.792</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -3.221983 1.763198 1.874801 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -2.168916 0.0 4.761413 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.71723 -1.646882 0.0 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.748642 -1.296686 4.951346 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.582043 -2.802733 1.773405 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.175624 -1.339253 3.774384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.697363 -2.939919 2.092384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -3.221983 -1.763198 1.874801 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.06762700000000001 -3.176631 0.0 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.784857 1.529749 0.0 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.497284 0.0 4.951346 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.467104 -2.541099 6.296852 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.467104 2.541099 6.296852 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.136217 -5.369532 1.773405 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.71826 2.566799 1.773405 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.427985 -3.419797 3.774384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.747639 2.080544 3.774384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.012247 -3.485314 1.652028 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.012247 3.485314 1.652028 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.394726 0.0 2.092384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.760756 -1.317668 2.319963 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.760756 1.317668 2.319963 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 0.08401699999999999 -3.671918 1.874801 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 3.137966 1.90872 1.874801 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 1.084458 -1.878336 4.761413 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 1.084458 1.878336 4.761413 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.784857 -1.529749 0.0 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.06762700000000001 3.176631 0.0 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.71826 -2.566799 1.773405 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.136217 5.369532 1.773405 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.747639 -2.080544 3.774384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.427985 3.419797 3.774384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 3.137966 -1.90872 1.874801 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 0.08401699999999999 3.671918 1.874801 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.748642 1.296686 -4.951346 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.934208 0.0 -6.296852 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.582043 2.802733 -1.773405 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.175624 1.339253 -3.774384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.024494 0.0 -1.652028 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.697363 2.939919 -2.092384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.521512 0.0 -2.319963 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        S 0.0 0.0 -1.554604 adf.R=1.792</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -3.221983 1.763198 -1.874801 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -2.168916 0.0 -4.761413 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.748642 -1.296686 -4.951346 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -4.582043 -2.802733 -1.773405 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.175624 -1.339253 -3.774384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.697363 -2.939919 -2.092384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -3.221983 -1.763198 -1.874801 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.497284 0.0 -4.951346 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.467104 -2.541099 -6.296852 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.467104 2.541099 -6.296852 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.136217 -5.369532 -1.773405 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.71826 2.566799 -1.773405 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.427985 -3.419797 -3.774384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.747639 2.080544 -3.774384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.012247 -3.485314 -1.652028 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.012247 3.485314 -1.652028 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.394726 0.0 -2.092384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.760756 -1.317668 -2.319963 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.760756 1.317668 -2.319963 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 0.08401699999999999 -3.671918 -1.874801 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 3.137966 1.90872 -1.874801 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 1.084458 -1.878336 -4.761413 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 1.084458 1.878336 -4.761413 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.71826 -2.566799 -1.773405 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.136217 5.369532 -1.773405 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.747639 -2.080544 -3.774384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.427985 3.419797 -3.774384 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 3.137966 -1.90872 -1.874801 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 0.08401699999999999 3.671918 -1.874801 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Charge -4.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    BondOrders</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         8 9 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         9 30 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         9 31 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         10 1 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         10 4 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         10 5 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         10 6 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         10 7 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         11 2 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         11 3 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         11 5 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         11 13 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         11 15 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         17 6 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         17 12 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         17 14 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         17 15 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         17 16 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         32 16 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         32 18 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         32 23 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         32 25 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         32 27 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         33 19 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         33 24 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         33 26 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         33 28 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         33 29 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 13 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 20 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 21 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 25 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 40 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 2 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 20 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 22 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 26 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 41 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         42 27 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         42 29 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         42 36 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         42 38 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         42 40 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         43 7 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         43 28 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         43 37 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         43 39 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         43 41 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         50 51 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         51 69 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         51 70 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         52 1 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         52 46 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         52 47 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         52 48 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         52 49 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         53 44 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         53 45 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         53 47 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         53 54 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         53 56 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         58 12 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         58 48 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         58 55 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         58 56 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         58 57 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         71 18 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         71 57 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         71 62 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         71 64 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         71 66 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         72 19 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         72 63 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         72 65 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         72 67 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         72 68 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         73 54 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         73 59 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         73 60 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         73 64 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         73 77 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         74 44 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         74 59 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         74 61 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         74 65 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         74 78 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         79 36 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         79 66 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         79 68 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         79 75 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         79 77 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         80 37 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         80 49 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         80 67 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         80 76 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         80 78 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">        Hybrid PBE0</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=Acetonitrile 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">    SCF</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Iterations 10000</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">-4</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>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.605487"
                        y3="1.618006"
                        z3="0.000000"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.759373"
                        y3="1.313872"
                        z3="4.935142"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.939124"
                        y3="0.000000"
                        z3="6.257080"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.551637"
                        y3="2.801904"
                        z3="1.736485"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.175551"
                        y3="1.339940"
                        z3="3.746511"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.003177"
                        y3="0.000000"
                        z3="1.613532"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.709571"
                        y3="2.960712"
                        z3="2.129006"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.415064"
                        y3="0.000000"
                        z3="2.284767"/>
                  <atom elementType="S"
                        id="a9"
                        x3="-0.004075"
                        y3="0.000000"
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                     <array dataType="xsd:double" dictRef="a:mdcq" size="80">-0.75173463 -0.81111442 -0.63320541 -0.62836192 -0.79978092 -0.83039463 -0.82372700 -0.79573255 1.09797795 2.14608013 2.16952852 -0.75173463 -0.81111573 -0.62836157 -0.79978089 -0.82372695 2.14608082 -0.74588893 -0.74930601 -0.81488537 -0.63299122 -0.63299187 -0.62994068 -0.62713134 -0.80114265 -0.80084432 -0.82976832 -0.82976824 -0.82943051 -0.78534949 -0.78534937 2.14508253 2.14588101 2.17464327 2.17464367 -0.74930617 -0.74588883 -0.62713097 -0.62994046 -0.80084414 -0.80114341 2.14588138 2.14508255 -0.81111432 -0.63320503 -0.62836158 -0.79978101 -0.83039475 -0.82372592 -0.79573272 1.09797778 2.14608030 2.16952840 -0.81111550 -0.62836119 -0.79978114 -0.82372590 2.14608091 -0.81488498 -0.63299137 -0.63299141 -0.62994002 -0.62713081 -0.80114402 -0.80084420 -0.82976905 -0.82976881 -0.82943063 -0.78534942 -0.78534934 2.14508343 2.14588122 2.17464314 2.17464328 -0.62713051 -0.62993957 -0.80084402 -0.80114466 2.14588155 2.14508359</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-650.403795</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">632.968100</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-24.700577</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-822.136839</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-15.712596</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">0.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-879.985713</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="80">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="80">O O O O O O O O S W W O O O O O W O O O O O O O O O O O O O O W W W W O O O O O O W W O O O O O O O S W W O O O O W O O O O O O O O O O O O W W W W O O O O W W</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="80">-1.05190133 -1.04489150 -0.81471867 -0.80685212 -1.05240543 -1.03668256 -1.06878361 -1.00155233 1.67264107 2.84832013 2.81419890 -1.05190248 -1.04489090 -0.80685219 -1.05240833 -1.06878395 2.84836234 -1.05122263 -1.05266812 -1.04546636 -0.81462534 -0.81462652 -0.80698364 -0.80634098 -1.05204660 -1.05243435 -1.03634323 -1.03634360 -1.06896026 -1.00029440 -1.00029420 2.84901301 2.84882159 2.81393520 2.81394999 -1.05267137 -1.05122310 -0.80634128 -0.80698366 -1.05243871 -1.05204922 2.84887318 2.84905116 -1.04489073 -0.81471765 -0.80685310 -1.05240333 -1.03668213 -1.06878543 -1.00155254 1.67263652 2.84832512 2.81420039 -1.04489027 -0.80685292 -1.05240578 -1.06878501 2.84836791 -1.04546576 -0.81462504 -0.81462550 -0.80698428 -0.80634146 -1.05204409 -1.05243283 -1.03634298 -1.03634343 -1.06896088 -1.00029440 -1.00029429 2.84902257 2.84882395 2.81393510 2.81394924 -0.80634168 -0.80698403 -1.05243764 -1.05204722 2.84887803 2.84906194</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.01967476 -0.00000854 -0.00001297</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">0.000016</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">38.01936838 -0.00000665 0.00005289 38.33586367 -0.00007018 -76.35523205</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="1648">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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41.264209 41.271272 41.273043 41.291487 41.301817 41.463472 41.470098 41.584244 41.593411 41.610976 41.677859 41.782177 41.827425 41.831209 42.137406 42.137442 42.221726 42.280869 42.283421 42.371432 42.390409 42.411814 42.417703 42.503510 42.504809 42.623444 42.628514 42.635179 43.058301 43.061726 43.298084 43.328488 43.376772 43.442212 43.443685 43.503058 43.503645 43.646536 43.875936 43.877051 43.929256 44.186237 44.314664 44.321911 44.323814 44.327195 44.410249 44.439282 44.442817 44.902606 44.906142 45.051236 45.053981 45.217031 45.222493 45.357805 45.363709 45.367972 45.372830 45.552394 46.003086 46.019814 46.185302 46.186999 46.273143 46.275675 46.394436 46.704453 46.706549 46.800141 46.817938 46.822365 46.831484 47.037590 47.080346 47.210158 47.218212 47.320987 47.328439 47.334056 47.915761 47.924260 47.998401 48.001257 48.144366 48.163916 48.334065 48.348745 48.447628 48.466144 48.725321 48.730483 48.831592 48.892857 49.016435 49.299831 49.320309 49.372980 49.388020 49.483818 49.503998 49.558046 49.846956 49.854549 50.327297 50.412042 50.474415 50.486051 50.489984 50.802663 50.826016 51.192089 51.196080 51.242732 51.256270 51.912915 52.066593 52.072463 52.244828 52.612517 52.659327 52.781967 52.879622 52.887137 53.175571 53.185353 53.276397 53.442885 53.500112 53.509025 54.088261 54.094755 54.221323 54.221968 54.485612 54.524053 54.641025 54.641984 54.667559 54.862072 54.872049 54.983526 54.989354 55.032744 55.145537 55.151111 55.203260 55.337233 55.370874 55.390646 55.628269 55.635759 55.728969 56.003442 56.006940 56.160916 56.168196 56.283332 56.405412 56.422155 56.560019 56.686247 56.750128 56.766025 56.779650 56.817802 56.823878 57.259396 57.344766 57.455237 57.457489 57.529477 57.650819 57.656032 57.888856 57.891711 58.284082 58.299221 58.669649 58.678438 58.679759 58.903296 58.916026 58.931324 58.943485 58.956825 59.058580 59.234838 59.236324 59.258494 59.576844 59.663455 60.360441 60.362722 60.489397 60.521988 60.570636 60.578504 60.612691 60.615214 60.681265 61.117062 61.136579 61.288812 61.301761 61.433357 61.516923 61.587929 61.591010 62.452515 62.454520 62.468643 62.515864 62.530429 62.928697 62.948031 62.964830 63.305622 63.348890 63.358446 63.360624 63.366878 63.625507 63.631453 63.854580 63.875247 64.535055 64.572154 64.650478 64.663047 64.713445 65.131867 65.199907 65.205194 65.773648 65.787026 65.915637 66.052921 66.453183 66.460978 66.676298 66.901932 66.925864 67.021635 67.205201 67.433115 67.732901 67.747027 68.492918 68.680137 68.698797 68.705136 68.714685 68.857100 69.138479 69.640768 69.663064 70.018295 70.018786 70.306250 70.308672 70.354331 70.671916 70.779657 70.782818 70.927732 71.080402 71.154222 71.159215 71.273156 71.328956 71.336625 71.529347 71.920750 72.328827 72.330524 72.862001 72.865792 72.974768 72.988154 73.509888 74.798228 75.002276 75.027753 75.334694 75.335960 75.406681 75.413716 76.248099 78.098693 78.104249 78.428687 78.430572 79.130181 79.317225 79.325882 80.743176 80.794293 80.807681 81.067475 81.077313 81.407118 82.052706 82.086231 82.359118 82.368265 82.384134 85.310477 85.320419 85.337704 85.719778 85.727893 85.910830 85.937326 86.391187 87.117422 87.533011 87.536825 87.770087 87.777074 88.882518 88.975052 89.225093 89.232508 89.304422 89.675429 89.685981 90.065018 91.669704 91.720128 91.728295 91.892780 91.900293 93.214141 106.969082 107.814141 107.840836 107.856634 107.871351 108.722513 108.738572 108.850454 108.852242 109.014383 109.481049 109.683725 109.695689 110.469245 110.749172 110.753421 111.953814 111.960871 120.835317 120.927867 124.489487 125.137788 125.137989 126.795914 126.796475 126.817930 127.870113 128.355082 128.373000 128.926842 128.939766 128.995230 130.072083 130.656895 130.848776 130.864220 131.332537 131.477192 131.502799 131.611457 131.896099 131.904906 132.159082 132.371510 132.372408 132.534872 132.550605 133.094873 133.257290 133.267263 133.436135 133.588444 134.133882 134.136331 134.894516 134.899958 134.968406 135.591823 136.286207 136.303758 136.382251 136.386750 136.389648 136.571939 136.813819 137.016803 137.017009 137.108814 137.114676 137.420695 137.421228 137.545099 138.008206 138.024491 138.108340 138.114423 138.234903 138.316926 138.330561 138.336873 138.454488 138.510525 138.690752 138.694101 138.702607 138.797017 138.799650 139.375526 139.787938 139.792099 140.037468 140.039168 140.163781 140.380390 140.567959 140.577809 140.814601 140.838417 141.288874 141.290852 141.632173 141.809919 141.860712 142.193951 142.212144 142.697474 142.702610 143.263963 143.741835 143.744044 144.328703 144.329580 144.549784 144.719683 144.726367 144.877037 146.107323 146.128371 146.268270 146.273531 146.317209 146.342838 147.292154 147.431800 147.452314 147.818184 148.006164 148.011053 148.049028 148.233324 148.246898 148.312551 148.340680 150.473597 150.518403 150.735350 150.758102 150.940715 151.066255 151.076162 151.154660 152.706662 152.715212 152.845343 152.854498 153.360948 153.364934 153.467108 153.483632 153.477500 153.458107 154.673477 154.722141 155.087923 155.408366 155.436530 155.895406 155.905226 156.501167 156.521912 156.523565 156.935276 156.969303 157.033797 157.326894 157.448520 157.963368 157.970366 158.477921 159.483127 159.497552 159.595385 159.950141 160.395295 160.401361 160.701139 160.705962 160.708770 161.472223 161.496763 161.855908 161.905499 161.922949 162.124257 162.131170 162.654475 162.704877 163.136015 163.150375 163.445766 163.550177 163.584478 164.210457 165.230034 165.381044 165.380998 165.450491 165.847525 165.848250 165.888990 166.516766 166.521680 167.328958 167.358144 168.449414 170.452417 170.490298 170.506982 171.714323 171.733223 171.980248 171.983056 172.623506 174.331420 174.331647 174.830126 174.988719 175.011981 175.666331 177.859528 178.196597 178.230563 178.228343 178.251702 178.335851 178.950182 179.146469 179.400440 179.428635 179.434058 179.437555 181.579956 181.586886 182.017935 183.319211 183.356306 183.524900 183.936048 185.106380 185.134468 186.627825 186.985341 187.758510 189.649525 189.664117 189.678672 189.703069 189.910970 190.877274 193.469082 193.502431 196.144193 196.199758 209.567194 938.566970 938.570111 941.920109 943.343254 943.373343 944.017301 945.547856 945.556223 946.486243 946.523828 949.096960 949.865640 949.872738 950.674791 951.689587 951.694678 953.125102 953.141480 953.555105 953.834439 953.861659 954.942232 954.945477 955.899603 955.993174 956.137571 957.588306 957.592729 957.951832 958.010175 958.029855 960.377695 960.415394 960.491722 961.627590 961.656393 961.852149 961.923753 963.205023 964.394588 969.776386 971.880578 971.896477 978.246632 978.306616 978.322774 979.478451 980.183746 980.231368 982.789290 982.803631 983.408026 985.159618 995.048836 998.605618 998.613201 998.747324 998.755381 1002.022109 1005.646584 83110.861303 83121.029273 83125.560992 83125.563551 83128.358992 83132.613616 83132.637934 83138.296371 83138.343434 83138.549520 83150.688648 83150.697335 83151.151933 83155.865867 83155.930416 83172.498992 83172.499685 83180.919197</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="1648">A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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">-32.33886331</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:electronvolt">-879.985713</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-4</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
               <module cmlx:templateRef="fit.test">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000070799</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00269894084058</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00213967942264</scalar>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="80">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="80">O O O O O O O O S W W O O O O O W O O O O O O O O O O O O O O W W W W O O O O O O W W O O O O O O O S W W O O O O W O O O O O O O O O O O O W W W W O O O O W W</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="80">-1.0519 -1.0449 -0.8147 -0.8069 -1.0524 -1.0367 -1.0688 -1.0016 1.6726 2.8483 2.8142 -1.0519 -1.0449 -0.8069 -1.0524 -1.0688 2.8484 -1.0512 -1.0527 -1.0455 -0.8146 -0.8146 -0.8070 -0.8063 -1.0520 -1.0524 -1.0363 -1.0363 -1.0690 -1.0003 -1.0003 2.8490 2.8488 2.8139 2.8139 -1.0527 -1.0512 -0.8063 -0.8070 -1.0524 -1.0520 2.8489 2.8491 -1.0449 -0.8147 -0.8069 -1.0524 -1.0367 -1.0688 -1.0016 1.6726 2.8483 2.8142 -1.0449 -0.8069 -1.0524 -1.0688 2.8484 -1.0455 -0.8146 -0.8146 -0.8070 -0.8063 -1.0520 -1.0524 -1.0363 -1.0363 -1.0690 -1.0003 -1.0003 2.8490 2.8488 2.8139 2.8139 -0.8063 -0.8070 -1.0524 -1.0520 2.8489 2.8491</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="80">1.9435 1.9444 1.9883 1.9904 1.9577 1.9586 1.9433 1.9113 1.4751 2.0490 2.0518 1.9435 1.9444 1.9904 1.9577 1.9433 2.0490 1.9438 1.9440 1.9446 1.9884 1.9884 1.9904 1.9904 1.9577 1.9578 1.9586 1.9586 1.9437 1.9115 1.9115 2.0491 2.0488 2.0516 2.0516 1.9440 1.9438 1.9904 1.9904 1.9578 1.9577 2.0487 2.0491 1.9444 1.9883 1.9904 1.9577 1.9586 1.9433 1.9113 1.4751 2.0490 2.0518 1.9444 1.9904 1.9577 1.9433 2.0490 1.9446 1.9884 1.9884 1.9904 1.9904 1.9577 1.9578 1.9586 1.9586 1.9437 1.9115 1.9115 2.0491 2.0488 2.0516 2.0516 1.9904 1.9904 1.9578 1.9577 2.0487 2.0491</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="80">5.0781 5.0711 4.7862 4.7752 5.0624 5.0451 5.0973 5.0462 2.2830 6.0704 6.0689 5.0781 5.0711 4.7752 5.0624 5.0973 6.0704 5.0770 5.0782 5.0714 4.7861 4.7861 4.7753 4.7747 5.0621 5.0624 5.0449 5.0449 5.0971 5.0449 5.0449 6.0703 6.0703 6.0689 6.0689 5.0782 5.0770 4.7747 4.7753 5.0624 5.0621 6.0703 6.0702 5.0711 4.7862 4.7752 5.0624 5.0451 5.0973 5.0462 2.2830 6.0704 6.0689 5.0711 4.7752 5.0624 5.0973 6.0704 5.0714 4.7861 4.7861 4.7753 4.7747 5.0621 5.0624 5.0449 5.0449 5.0971 5.0449 5.0449 6.0702 6.0703 6.0689 6.0689 4.7747 4.7753 5.0624 5.0621 6.0703 6.0702</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="80">0.0303 0.0294 0.0402 0.0412 0.0322 0.0330 0.0282 0.0440 0.5693 3.0277 3.0605 0.0303 0.0294 0.0412 0.0322 0.0282 3.0277 0.0304 0.0304 0.0294 0.0402 0.0402 0.0412 0.0412 0.0322 0.0322 0.0329 0.0329 0.0282 0.0439 0.0439 3.0272 3.0276 3.0611 3.0611 0.0304 0.0304 0.0412 0.0412 0.0322 0.0322 3.0276 3.0271 0.0294 0.0402 0.0412 0.0322 0.0330 0.0282 0.0440 0.5693 3.0277 3.0605 0.0294 0.0412 0.0322 0.0282 3.0277 0.0294 0.0402 0.0402 0.0412 0.0412 0.0322 0.0322 0.0329 0.0329 0.0282 0.0439 0.0439 3.0272 3.0276 3.0611 3.0611 0.0412 0.0412 0.0322 0.0322 3.0276 3.0271</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="80">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.0045 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.0045 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0045 0.0045</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"
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                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 2.00 2.00 2.00 2.00 0.00 0.00 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">61 62 71 75 80 66 76 70 67 79 64 73 69 77 78 68 62 61 25 54</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">S S W W W W W W W W W W W W W W S S O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.080</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">388</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">5.99 5.99 3.95 3.95 3.95 3.95 2.10 2.10 1.31 1.31 1.31 1.31 1.22 1.22 1.21 1.21 1.16 1.16 1.16 1.16</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:x P:x D:xy D:xy D:xy D:xy S S D:xy D:xy D:xy D:xy D:xz D:xz P:x P:x D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-7.493 -7.493 -4.317 -4.317 -4.317 -4.317 -6.431 -6.431 -4.317 -4.317 -4.317 -4.317 13.183 13.183 -10.027 -10.027 -4.317 -4.317 -4.317 -4.317</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 0.80 0.80 0.80 0.80 2.00 2.00 0.80 0.80 0.80 0.80 0.00 0.00 1.33 1.33 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">61 62 72 65 63 74 73 64 70 76 79 67 62 61 40 8 78 77 69 68</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">S S W W W W W W W W W W S S O O W W W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.196</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">389</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">6.50 6.50 6.50 6.50 6.41 6.41 5.04 5.04 5.04 5.04 4.95 4.95 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.31 1.31 1.31 1.31 1.31 1.31 1.31 1.31 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">3 3 3 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">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 S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">1.721 1.721 1.721 1.721 1.721 1.721 -6.431 -6.431 -6.431 -6.431 -6.431 -6.431 1.721 1.721 1.721 1.721 1.721 1.721 1.721 1.721 -6.431 -6.431 -6.431 -6.431 -6.431 -6.431 -6.431 -6.431 1.721 1.721 1.721 1.721 -6.431 -6.431 -6.431 -6.431</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">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 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">68 69 77 78 64 73 68 69 77 78 64 73 65 74 63 72 66 71 75 80 66 71 75 80 65 63 74 72 70 67 76 79 70 67 76 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">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 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">1.199</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">390</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">1.88 1.88 1.87 1.87 1.84 1.84 1.84 1.84 1.83 1.83 1.83 1.83 1.47 1.47 1.47 1.47 1.39 1.39 1.39 1.39 1.19 1.19 1.19 1.19 1.17 1.17 1.13 1.13 1.12 1.12 1.12 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">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="32">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:xy D:xy D:xy D:xy D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 P:y P:y P:y P:y P:z P:z P:z P:z P:z P:z D:xy D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-4.317 -4.317 -4.317 -4.317 -4.317 -4.317 -4.317 -4.317 -4.317 -4.317 -4.317 -4.317 -4.317 -4.317 -4.317 -4.317 -4.317 -4.317 -4.317 -4.317 -10.027 -10.027 -10.027 -10.027 -10.027 -10.027 -10.027 -10.027 -10.027 -10.027 -4.317 -4.317</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">74 63 72 65 79 67 70 76 66 80 71 75 63 65 74 72 66 80 71 75 19 31 58 48 9 1 29 14 28 15 73 64</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">W W W W W W W W W W W W W W W W W W W W O O O O O O O O O O W W</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
