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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters2">
                  <list cmlx:templateRef="scf">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">32.60000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">2.53000</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">5162.09692920</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">15817.62892732</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">Methanol</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="C-1" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Carbon</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="N" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Nitrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Cu" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Copper</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">2p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="F" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Fluorine</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H-1" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H-2" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="C-2" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Carbon</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="430" startLine="428">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="434" startLine="432">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="455" startLine="436">
                     <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">GeometryOptimization</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Method FIRE</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</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">         215 216 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         215 220 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         216 217 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         216 241 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         217 218 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         217 222 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         220 223 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         220 224 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         220 225 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         222 226 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         222 227 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         222 228 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         223 238 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         223 239 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         223 240 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         225 235 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         225 236 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         225 237 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         227 232 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         227 233 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         227 234 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         228 229 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         228 230 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         228 231 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">Constraints</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    FixedRegion Region_1</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 DZP</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Core Small</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    XC</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        GGA BP86</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        DISPERSION Grimme3</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=Methanol cav0=0.0 cav1=0.0067639</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Charged method=CONJ</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C-Mat POT</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        SCF VAR ALL </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        CSMRSP</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    NumericalQuality Good</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">EndEngine</scalar>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="adf">
               <module cmlx:templateRef="adf.runtype">
                  <module cmlx:templateRef="symmetry">
                     <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="scf">
                  <scalar dataType="xsd:string" dictRef="cc:scfConverged">SCF CONVERGED</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <molecule id="finalization">
               <atomArray>
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                        id="a1"
                        x3="2.074101"
                        y3="3.290137"
                        z3="6.983533"/>
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                        id="a2"
                        x3="3.350813"
                        y3="2.725262"
                        z3="7.186656"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.740520"
                        y3="1.390603"
                        z3="7.021070"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.945449"
                        y3="0.382032"
                        z3="6.675104"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="1.126433"
                        y3="0.663566"
                        z3="6.263800"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.055447"
                        y3="4.811624"
                        z3="7.206763"/>
                  <atom elementType="F"
                        id="a7"
                        x3="0.816099"
                        y3="5.344996"
                        z3="7.298842"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.229536"
                        y3="1.095857"
                        z3="7.242864"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.878090"
                        y3="0.347853"
                        z3="3.554363"/>
                  <atom elementType="F"
                        id="a10"
                        x3="2.696310"
                        y3="5.453552"
                        z3="6.176168"/>
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                        id="a11"
                        x3="2.720541"
                        y3="5.154537"
                        z3="8.352994"/>
                  <atom elementType="H"
                        id="a12"
                        x3="4.126506"
                        y3="3.417377"
                        z3="7.495828"/>
                  <atom elementType="F"
                        id="a13"
                        x3="5.825708"
                        y3="0.669268"
                        z3="6.091533"/>
                  <atom elementType="F"
                        id="a14"
                        x3="5.419571"
                        y3="0.123237"
                        z3="8.180042"/>
                  <atom elementType="F"
                        id="a15"
                        x3="5.937306"
                        y3="2.183426"
                        z3="7.665220"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.404081"
                        y3="-0.945628"
                        z3="6.402815"/>
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                        id="a17"
                        x3="3.746350"
                        y3="-1.274761"
                        z3="5.078465"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.355333"
                        y3="-1.920964"
                        z3="7.416704"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.044189"
                        y3="-2.606124"
                        z3="4.774591"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.680471"
                        y3="-0.227548"
                        z3="3.990072"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.661217"
                        y3="-3.241750"
                        z3="7.072587"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.906768"
                        y3="-1.540788"
                        z3="8.814061"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.004104"
                        y3="-3.588243"
                        z3="5.763732"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.295642"
                        y3="-2.879980"
                        z3="3.747661"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.954317"
                        y3="-0.199910"
                        z3="3.141473"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.582535"
                        y3="0.759259"
                        z3="4.468167"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.993652"
                        y3="4.008344"
                        z3="5.581717"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.233343"
                        y3="-4.626620"
                        z3="5.514401"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.924645"
                        y3="9.561681"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-8.608743"
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                        z3="0.000000"/>
                  <atom elementType="C"
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                        x3="-9.987774"
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                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.940134"
                        y3="-0.889389"
                        z3="0.000000"/>
                  <atom elementType="C"
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                        x3="-7.868387"
                        y3="1.247852"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-8.573652"
                        y3="2.480837"
                        z3="0.000000"/>
                  <atom elementType="C"
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                        x3="-10.004924"
                        y3="2.482627"
                        z3="0.000000"/>
                  <atom elementType="C"
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                        x3="-10.721844"
                        y3="1.252247"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-7.853925"
                        y3="3.716763"
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               <property dataType="xsd:double" dictRef="cc:elapsedtime">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="241">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="241">C C C N Cu C F C H F F H F F F C C C C C C C C H C H H H H C C H C C C C C C C C C C C C C C C C C C C C H C C H C C H C H H C C C C H C C C C C C C C C C H H C C H C C C C H C C C H C C H C C C C C H C C C H H C C C C C H C C C H C H H C H C C C C C C C C C C C C C C C C C H C C H H C C H H C C C C C C H H C C H C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H C H H C C C H H H H H H H H H H H H C H H H C C C C C C H C N C C H C H C C H H H H H H H H H H H H N</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="241">0.11201465 0.00488052 0.10763611 -0.32113314 0.76087218 0.59847372 -0.26618064 0.59807908 -0.02951968 -0.26322437 -0.25851547 -0.04049306 -0.27601197 -0.27284248 -0.24926189 0.05319837 0.00942325 0.00970087 0.03871924 0.11524696 0.03828946 0.11968651 0.03877456 -0.06948431 0.20485532 -0.09241965 -0.05555617 -0.05974919 -0.04185677 0.06161708 0.06122497 -0.05101830 -0.00598436 -0.01011681 -0.01049896 -0.00458438 -0.01086240 -0.00995824 -0.01121001 -0.00992326 -0.01039282 -0.00539928 -0.00760664 -0.01141300 0.06070253 -0.00434310 -0.00876406 -0.01263766 0.05805998 -0.00054681 0.05694264 0.06185628 -0.04213412 0.06075309 -0.00226627 -0.04425709 0.00145901 0.05713043 -0.04193881 0.05866763 -0.04089147 -0.04185529 0.00191207 0.06414600 0.00256721 0.05431175 -0.04195127 -0.00083494 0.05507182 -0.00233713 -0.01264009 -0.00441487 0.05908733 0.00102760 0.00921046 0.06937666 -0.00163870 -0.04124569 -0.03969954 0.05882673 -0.00116208 -0.03995547 -0.00109374 -0.00324530 0.00091385 -0.00144962 -0.04120623 -0.01163075 0.06178422 -0.01098558 -0.04175728 0.00630174 0.05725658 -0.04023674 0.05821960 0.06901383 0.05881341 0.06513423 -0.01152254 -0.04184595 -0.00851579 -0.00760623 -0.01346116 -0.04048001 -0.03977707 -0.00240382 0.06101468 0.05967343 -0.00748164 -0.01093446 -0.04134554 0.06203741 0.05717453 -0.01152522 -0.04335232 -0.01115802 -0.04440826 -0.04107723 0.05868707 -0.04194688 -0.00313554 0.05878366 0.06458297 0.06274574 0.00431581 0.00364357 0.00398971 -0.00342756 0.00338835 0.05886823 -0.00817451 -0.00919855 0.05794656 -0.00244482 -0.00409852 -0.00915092 0.05475017 -0.04095071 -0.00901880 -0.01025606 -0.04174121 -0.04002014 -0.00987053 -0.00899974 -0.03897046 -0.04466870 -0.00551524 -0.00620771 -0.00153713 0.05632257 -0.01012025 0.06134488 -0.04058054 -0.04150411 0.06103056 0.00018754 -0.04204844 0.05736172 0.06134475 -0.01178349 0.00590086 -0.00264155 -0.00965947 0.00036907 0.00182010 -0.00713914 0.00377136 -0.00043751 -0.00693387 -0.00039719 -0.00206751 -0.00286705 -0.00685851 0.05938629 -0.01159609 -0.00207217 -0.00977771 -0.01195363 -0.00883867 -0.00362448 -0.00142561 -0.00826758 -0.04217905 -0.04262108 -0.04326967 -0.04427422 -0.04187750 -0.04240728 -0.04197851 -0.04241513 0.19913123 -0.06035509 -0.08119262 0.21515084 0.20957097 0.13323969 -0.09527931 -0.09707878 -0.06683903 -0.09430601 -0.10009214 -0.09613563 -0.07154240 -0.06811717 -0.06859449 -0.10420272 -0.06798515 -0.07613032 0.25883880 -0.04591339 -0.05735849 -0.00668474 0.05384563 0.04585402 0.00935083 0.07163396 0.00566337 0.04870199 -0.06765575 0.11728103 -0.34563514 0.11306720 0.20268860 -0.08176259 0.20735677 -0.10368723 0.21218367 0.21348211 -0.07147862 -0.06863806 -0.07494408 -0.07100671 -0.06778627 -0.07975991 -0.08998983 -0.07235410 -0.09407428 -0.09227830 -0.09546241 -0.09936456 -0.29285355</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="241">0.11004440 -0.03577915 0.11443182 -0.31933039 0.48294283 0.60997448 -0.24133262 0.58839010 -0.00251259 -0.23423407 -0.23916945 -0.01251979 -0.23116901 -0.23786722 -0.22900188 0.06889618 0.00942654 0.00409391 0.02171179 0.11469818 0.01522352 0.10552127 0.00759210 -0.04863916 0.19646388 -0.06932394 -0.03155404 -0.03959120 -0.00657981 0.03297176 0.03274643 -0.01501565 -0.01174446 -0.01046226 -0.01077618 -0.01117741 -0.01085252 -0.01016381 -0.01128625 -0.01024240 -0.01064692 -0.01159827 -0.01320708 -0.01183121 0.03225409 -0.01147265 -0.00869394 -0.01292562 0.02930195 -0.01097902 0.03380056 0.03429371 -0.01119005 0.03370697 -0.01551321 -0.00928566 -0.00600837 0.03199422 -0.00630446 0.03027251 -0.00978659 -0.00645658 -0.01146124 0.02347716 -0.00707403 0.02801826 -0.00675393 -0.01468591 0.03146877 -0.00981102 -0.01293455 -0.01153600 0.03024145 -0.01413548 -0.01601572 0.03464062 -0.01063041 -0.00525920 -0.00483542 0.03531020 -0.00895483 -0.00637923 -0.00890415 -0.01297788 -0.01809973 -0.00921203 -0.00999878 -0.01150460 0.03421479 -0.01053357 -0.00638694 -0.01295286 0.02949109 -0.00819660 0.03012093 0.03932238 0.03014425 0.03498273 -0.01138219 -0.00673693 -0.00845931 -0.01428490 -0.01396569 -0.00799668 -0.00715399 -0.00927369 0.03351557 0.03133532 -0.00749465 -0.01042506 -0.00963017 0.03516745 0.02945226 -0.01179376 -0.00930272 -0.01148648 -0.01076711 -0.00912599 0.03002806 -0.00606674 -0.01002529 0.03187637 0.03364561 0.03400067 -0.01867707 -0.02095813 -0.01891324 -0.01166245 -0.01722009 0.03195268 -0.00904133 -0.00936699 0.03446347 -0.00989323 -0.01020469 -0.01004031 0.03122328 -0.00891282 -0.00961472 -0.00991534 -0.01150347 -0.00756344 -0.00984804 -0.00945260 -0.00148688 -0.00821186 -0.01087555 -0.01184696 -0.00928621 0.03252561 -0.01030978 0.03311232 -0.00872976 -0.00987474 0.03574008 -0.00840375 -0.01104650 0.03348328 0.03279491 -0.01194569 -0.01340777 -0.01278608 -0.00961005 -0.00871340 -0.01881918 -0.00754810 -0.01927251 -0.01551845 -0.01269614 -0.01843269 -0.01305403 -0.01152526 -0.01217876 0.03086492 -0.01187331 -0.00899081 -0.00971375 -0.01209648 -0.01106808 -0.01355663 -0.01229701 -0.00944818 -0.00578314 -0.00592373 -0.00409372 -0.00934728 -0.01056001 -0.01078252 -0.01071787 -0.01078957 0.19821447 -0.03591098 -0.06096073 0.18046096 0.18472038 0.23958780 -0.05384330 -0.06862574 -0.05210684 -0.04442096 -0.09487554 -0.06708569 -0.06686812 -0.05361469 -0.05814198 -0.11276004 -0.04061107 -0.06826775 0.22918019 -0.00104032 -0.03181784 0.03622442 0.00021302 0.02212152 0.00615541 0.08884063 0.00502156 0.01625852 -0.04386170 0.10564197 -0.44063185 0.10737042 0.20074603 -0.05272475 0.19741205 -0.09080293 0.18085678 0.18076579 -0.05790608 -0.05188875 -0.06895117 -0.05968513 -0.04963872 -0.07159162 -0.05430386 -0.05646897 -0.06511148 -0.04885672 -0.06558951 -0.08081564 -0.29113862</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="241">0.11596553 -0.29822488 0.11295903 -0.26198332 0.51076965 0.61903714 -0.23703900 0.59180562 -0.00564547 -0.20509597 -0.23007134 0.10141726 -0.22049526 -0.23236520 -0.20513923 0.06937502 0.01717113 0.02588755 -0.16333266 0.14654179 -0.17780626 0.17223099 -0.23790524 0.08099682 0.19119739 -0.05893886 0.15598040 0.15656791 0.19305943 -0.19546239 -0.19549526 0.07329770 0.01040669 -0.00404748 -0.00306613 0.01183809 -0.00943098 -0.00822436 -0.00909664 -0.00741397 -0.00361856 0.01047305 0.01029994 -0.00401787 -0.19671627 0.03097097 -0.00512958 0.00018436 -0.20075468 0.01020478 -0.20684391 -0.19633793 0.19382723 -0.18628076 -0.00720557 0.19482972 0.01814111 -0.14982105 0.20618652 -0.19512385 0.19507011 0.19488568 -0.00141268 -0.22066552 0.00165963 -0.11006660 0.19290412 -0.00873539 -0.21512228 0.02865377 0.00020495 0.03092435 -0.19778334 0.00194260 0.00510020 -0.22346207 0.01328630 0.20054066 0.19889167 -0.20972726 0.02531147 0.21199880 0.02453792 -0.00250125 -0.00982023 0.02412490 0.18619193 -0.00312826 -0.19293652 -0.00399040 0.19384267 0.02141450 -0.20540561 0.19331614 -0.19655848 -0.18307401 -0.19439823 -0.18504502 -0.00297032 0.19199114 -0.00511827 0.01091873 0.00246030 0.20212356 0.19577243 0.03240311 -0.19575367 -0.20185483 -0.00565770 -0.00267724 0.19068097 -0.19957701 -0.20531968 -0.00703070 0.18775396 0.00086880 0.18854167 0.19963136 -0.19461128 0.19423141 0.02729013 -0.20381366 -0.18409198 -0.20575556 -0.00382838 -0.00459108 -0.01374893 0.00916965 -0.01671167 -0.20372830 -0.00363917 -0.00318852 -0.20974264 0.02852740 0.01110704 -0.00850095 -0.21550567 0.18759983 -0.01094976 -0.00920484 0.19181795 0.19977955 -0.00859303 -0.00481370 0.22264105 0.15735203 0.01146759 0.00996365 0.02420678 -0.21340405 -0.00402191 -0.19560424 0.19309448 0.19050843 -0.21557910 0.02326559 0.19400884 -0.21195840 -0.19555046 0.00140075 -0.01443723 -0.00870492 -0.00489740 -0.00001348 -0.01050532 -0.00659219 -0.01431318 -0.01463620 -0.00813008 -0.00963226 0.00956869 0.00883374 -0.00871639 -0.20805011 -0.00015819 0.03120145 -0.00500743 0.00118537 -0.00433994 -0.00581589 -0.01181679 -0.00641795 0.19594017 0.18915985 0.19511846 0.18738695 0.18548462 0.19653939 0.18541211 0.19658709 0.17498891 0.12641358 -0.06155815 0.22043839 0.15031222 0.18164051 -0.03834561 -0.07603861 -0.04875114 -0.06123501 -0.10405876 -0.02679016 -0.08446637 -0.05619501 -0.08610888 -0.12559594 -0.04312882 -0.04870137 0.21707678 0.04472069 0.12247311 0.06437882 -0.26058014 -0.09802948 0.01612692 0.12064765 0.01125265 -0.17392324 0.04933093 0.13207119 -0.44950602 0.15363408 0.18491041 -0.05932035 0.19018585 -0.09777014 0.18564207 0.17446923 -0.06371027 -0.04719479 -0.07055174 -0.05849741 -0.05053756 -0.08226188 -0.02896349 -0.06211737 -0.06105532 -0.04946885 -0.06641838 -0.09189011 -0.23612003</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-1651.487896</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1404.312702</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">170.630080</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1621.672194</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.715951</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-12.018308</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1711.951578</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="241">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="241">C C C N Cu C F C H F F H F F F C C C C C C C C H C H H H H C C H C C C C C C C C C C C C C C C C C C C C H C C H C C H C H H C C C C H C C C C C C C C C C H H C C H C C C C H C C C H C C H C C C C C H C C C H H C C C C C H C C C H C H H C H C C C C C C C C C C C C C C C C C H C C H H C C H H C C C C C C H H C C H C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H C H H C C C H H H H H H H H H H H H C H H H C C C C C C H C N C C H C H C C H H H H H H H H H H H H N</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="241">0.09859372 -0.02709762 0.08366986 -0.70044172 0.45652908 1.34915407 -0.44964946 1.36580631 0.13306783 -0.45243910 -0.45461653 0.13419565 -0.45225865 -0.45097160 -0.45921612 0.12860645 -0.02693729 -0.03200819 -0.03769245 -0.32777195 -0.03762205 -0.33500431 -0.03614529 0.07313386 -0.09408988 0.19881956 0.03423062 0.02767551 0.08415869 -0.00734224 -0.00255745 0.15908012 -0.05804618 -0.01516587 -0.01566462 -0.06395959 -0.01206839 -0.00877912 -0.01277258 -0.00974517 -0.01665099 -0.06020221 -0.06202201 -0.01331558 -0.00529446 -0.08122147 -0.00473300 -0.01401194 -0.01932453 -0.06010963 -0.00195405 -0.00141261 0.06313813 -0.00571094 -0.02843091 0.08878839 -0.04901059 -0.01145371 0.08140416 -0.00619041 0.06217567 0.08319175 -0.06243518 -0.02743319 -0.04857335 -0.03663061 0.08386788 -0.02248120 0.00450535 -0.06802565 -0.01406442 -0.08127804 -0.02809305 -0.06568333 -0.07452176 0.00060386 -0.05798921 0.08418769 0.07379329 0.00341048 -0.05580393 0.04668742 -0.05618766 -0.02529428 -0.02949789 -0.05735158 0.06237787 -0.01992884 -0.00703406 -0.02072122 0.08449002 -0.06839160 -0.01245005 0.07335357 -0.03224346 -0.00584172 -0.00901548 -0.01300223 -0.02009683 0.08449886 -0.00427218 -0.06021240 -0.02400815 0.05827558 0.07370485 -0.06672027 -0.01618105 -0.00928225 -0.00468309 -0.02058316 0.07232479 0.00665838 -0.01227476 -0.00723464 0.08926008 -0.01640552 0.08995741 0.05377966 -0.00920200 0.08399845 -0.06859405 -0.00768247 -0.01299603 -0.00288817 -0.03591010 -0.01939743 -0.02285022 -0.07178573 -0.03005522 -0.00764706 -0.01320181 -0.01500226 0.01700692 -0.06819985 -0.05827964 -0.01200961 0.00470888 0.07248554 -0.01237778 -0.01133767 0.06207769 0.07041076 -0.01003761 -0.01557100 0.05922966 0.10216465 -0.05814070 -0.05838450 -0.05752708 0.00141175 -0.01485595 -0.00662449 0.07278461 0.07195120 0.00901060 -0.05730059 0.06330761 0.00167916 -0.00601896 -0.01697485 -0.02321571 -0.01987046 -0.00533026 -0.05112783 -0.01747137 -0.00338695 -0.02397743 -0.02350952 -0.01778019 -0.02931639 -0.06065333 -0.06084985 -0.01860917 -0.02721605 -0.01400427 -0.07834672 -0.00547019 -0.01700458 -0.02434365 -0.01260353 -0.01661099 -0.01713583 0.08160880 0.08266397 0.09098227 0.08822955 0.06380735 0.06442082 0.06364475 0.06442199 -0.13456592 0.06937477 0.19673590 -0.07140767 -0.09396290 0.50868658 0.10595977 0.08741931 0.04957801 0.12216718 0.11014867 0.09584772 0.03526413 0.04788714 0.05614813 0.13088638 0.04626994 0.03852754 -0.15695416 0.17753976 0.07253710 0.11156629 -0.07673695 -0.04056879 -0.05081342 0.16180396 -0.03384975 -0.03969547 0.08196539 -0.30555378 -0.63285942 -0.35980606 -0.14881810 0.18739336 -0.11149613 0.22572811 -0.08524301 -0.04731058 0.07568837 0.03365986 0.03957300 0.03646241 0.05678808 0.08157529 0.10920303 0.04734437 0.09168664 0.09361184 0.08189517 0.16359707 -0.65231476</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.02905766 -1.21294161 -0.59618590</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.351542</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">124.79824409 -19.31611974 -61.53683398 102.20354262 -24.17457583 -227.00178671</array>
               </module>
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
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                     </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">-23.807</scalar>
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                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">16</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="43">3.97 3.82 3.63 3.62 3.40 2.87 2.81 2.78 2.78 2.74 2.70 2.63 2.55 2.51 2.51 2.47 2.44 2.37 2.28 2.27 2.17 2.14 2.12 1.96 1.96 1.90 1.80 1.56 1.52 1.48 1.38 1.32 1.29 1.29 1.27 1.27 1.26 1.19 1.13 1.07 1.05 1.03 1.01</array>
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                        <array dataType="xsd:string" dictRef="cc:sfo2" size="43">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 S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="43"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="43">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.655</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">17</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="41">4.34 4.33 3.50 3.42 3.38 3.37 3.32 3.23 3.19 3.18 2.65 2.63 2.54 2.54 2.40 2.39 2.22 2.06 2.04 2.02 2.01 1.99 1.93 1.87 1.68 1.68 1.66 1.54 1.51 1.46 1.45 1.40 1.39 1.39 1.39 1.26 1.24 1.23 1.17 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="41">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 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="41">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 S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="41"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="41">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 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="41">222 236 240 194 239 196 193 192 219 237 174 165 135 152 127 185 203 232 208 205 227 228 186 126 163 234 131 156 241 175 134 238 122 177 145 168 151 201 198 164 211</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="41">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.484</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">18</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="45">3.74 3.72 3.52 3.41 3.31 2.90 2.82 2.59 2.58 2.57 2.46 2.45 2.38 2.38 2.37 2.35 2.31 2.24 2.22 2.21 2.15 2.13 2.11 2.01 1.98 1.90 1.82 1.81 1.80 1.64 1.61 1.55 1.53 1.46 1.42 1.38 1.33 1.30 1.26 1.23 1.19 1.08 1.07 1.06 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="45">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 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="45">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 S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="45"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="45">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 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="45">141 185 186 206 224 162 205 234 177 207 152 135 238 225 237 219 199 127 181 137 220 236 222 213 241 239 149 198 163 188 226 131 203 240 208 155 229 178 210 176 158 209 235 216 126</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="45">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.296</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
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