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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">7.58000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">3.18000</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">5526.56483596</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">18853.82048944</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">Tetrahydrofuran</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files">
                  <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="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="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 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>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="468" startLine="466">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="472" startLine="470">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="493" startLine="474">
                     <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>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.77356994308183 -2.15336691768106 9.75836330770313 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.84301152387754 -1.20044016739126 8.17554259546881 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.03806537044353 -1.44052867059772 9.931491048343821 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.14167554989056 -2.83838950250526 8.816253877085551 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.0943437686851 -5.76459618468664 6.28915890046655 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.94276124682844 -5.59553451049862 4.18038329303425 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.37630714718885 -7.09873587865745 6.0274859930222 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.48294551804422 -5.30548287855412 7.1998443321066 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.22341372953788 -6.9376097926014 3.91863910065432 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.3558644732297 -5.02701368911328 3.45550944119186 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.91835349931824 -7.72538324793548 4.8547305431154 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.98033593411233 -7.66410507576102 6.73919941627903 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.84913778983682 -7.39235768829276 2.99816871209185 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.13564924578633 -9.17761838650145 4.67349963029918 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.02465032266167 -10.03509845597925 5.78510467925094 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.45836108122413 -9.74133057306979 3.427512043932 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.23927698791572 -11.40650252559596 5.66190549095634 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.74487558393336 -9.62319921075191 6.75620309148447 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.66976604663069 -11.11563953800798 3.30771609233804 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.57677257380934 -9.094295550677939 2.55805875709004 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.5646785057341 -11.95321800574529 4.41887302104038 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.14753073250842 -12.05032233052454 6.53912057043508 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.93863598050295 -11.54490284119847 2.3467249367592 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.41663844411701 -1.88426573127338 10.88875687863846 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.22890367994379 0.36227727700667 2.45340875654457 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.54337434966412 -0.53496852820903 3.83072418639904 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.48084645698071 -1.40214920313243 2.60270846679672 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.4707267627985 -3.3636231375734 9.90748561381587 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -5.92461425884682 9.561630308138909 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.608697948324391 0.05282066998972 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.98772176805597 0.05588334998912 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.94012409962237 -0.88938389982689 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.86834561846849 1.24784528975712 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.573607028331219 2.48082432951713 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.00487163805263 2.48261343951678 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.72178792791309 1.25223991975626 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.85388342847131 3.71674381927657 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.561575888333561 4.94145948903819 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.994612528054629 4.94511741903747 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.70862493791565 3.72509576927494 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.84741253847256 6.17822902879746 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.554757548334891 7.41404717855692 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.00339491805292 7.42124936855552 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.70434191791649 6.18612106879592 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.81371636847912 8.6076150383246 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.04633639901777 -13.54337951736389 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.89217103943706 -7.39817210856001 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.33320687915658 -12.30533407760487 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.74482816790861 8.62141200832192 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.87906838943961 4.9002761390462 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05473827998935 -4.94740924903703 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.14245743958299 8.59148271832774 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.01857501980174 -12.34292537759755 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.29452838916411 4.85875678905428 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16147315957929 3.68185143928336 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.26593924994824 9.553584058140469 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.74050125985587 -3.72725729927452 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05556576998918 -2.4902002195153 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.80821097925876 -0.9198725798209501 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.27951116722061 7.4007866585595 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -16.06116784687383 6.22243761878885 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.02394587921677 9.55763020813969 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.71591388986065 -1.27211139975239 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.44234173874605 1.15934493977434 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.0 0.0 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.39443946972858 0.04607193999103 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -8.31826394838092 9.57123177813704 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.724391609859 1.22076180976239 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.16025885860631 -9.858295328081169 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47870902873897 -11.06970970784537 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.90472041943462 -12.30817003760432 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.19644604957248 -13.54874799736285 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.85630898944404 7.38416430856273 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16993607957764 6.1559432988018 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.01408028902405 1.19801942976681 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.13094750861202 -0.01639394999681 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.2996896991631 2.43158327952671 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -6.19744321879372 -0.9136647498221599 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.226199168398839 -2.46333947952053 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.14759401860878 -4.93252653903992 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.73908795985614 -6.17768881879756 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.71403656947174 9.527107578145619 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47040948874059 -6.16469931880009 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.87001760944137 2.43636858952578 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.15382685958078 1.21201134976409 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.4760042687395 -8.61826949832253 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -14.81036193711729 8.35493086837378 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.18832751957406 -8.627441568320741 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.97677754903131 3.6749630392847 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.02686445902156 -6.1667416287997 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -8.10405602842261 -0.91065662982275 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.44433021874567 -1.26766019975326 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.16453682860548 -12.33045398759998 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.249257058394351 -7.39104688856139 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.93251075748279 0.07361573998567 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16530426957854 8.58414842832917 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47995645873873 -13.5109963673702 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.33322899721016 0.10126521998029 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.03377737902022 -8.621525608321891 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -10.49955099795635 -0.90418507982401 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.32390657915839 -7.39486400856065 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.17764275762972 1.25329472975606 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.86409239749611 2.50277021951286 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.66804696753427 9.56934918813741 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.239490778396251 -4.92413318904156 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.3001342572166 2.52611114950831 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -15.01370202707771 1.30407015974617 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.96925912708636 6.2257841387882 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.88619304943823 -4.94525031903745 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.18240874957521 -6.17290813879849 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.252188128393779 -9.85727267808136 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.12596290763978 8.621810228321831 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.0734595599857 -12.3442235375973 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.14217183763663 3.72715047927454 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -10.23345304800814 9.58156047813503 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.84459811749991 4.95646853903527 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.44085085757849 -0.89726921982535 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -14.88560592710264 -0.83995554983651 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.76262506985156 -13.52200157736806 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.63105542968253 9.551081988140959 0.0 region=Region_1 adf.R=1.30</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         262 269 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         263 270 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         263 271 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         263 272 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         264 273 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         266 274 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         266 275 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         266 276 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=Tetrahydrofuran 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">
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               </formula>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>56253.06759700</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>371.13919400</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>57350.43559098</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="279">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="279">H H H H C C C H C H C H H C C C C H C H C H H H H 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 C C C C C H H H H H H C C C C C C H 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 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 C H H C C C H H H H H H</array>
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                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-1873.671976</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1609.885993</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">170.798776</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1857.592120</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.605826</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-14.463520</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1966.648673</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="279">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="279">H H H H C C C H C H C H H C C C C H C H C H H H H 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 C C C C C H H H H H H C C C C C C H 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 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 C H H C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="279">0.05840032 0.12906769 0.04414456 0.03713980 -0.02392267 -0.04500490 -0.02374705 0.06690119 -0.04272993 0.08564474 -0.10138296 0.06794266 0.11344829 -0.09343413 -0.04237255 -0.07666424 -0.03539360 0.07192313 -0.05562672 0.13813850 -0.05468691 0.04309511 0.15374342 0.04784904 0.12042118 0.10965583 0.09805772 0.03229310 0.08068723 -0.00592737 -0.00158236 0.15399720 -0.05743758 -0.01266238 -0.01013021 -0.06175368 -0.01893020 -0.02398037 -0.02014945 -0.00331140 -0.03147211 -0.06193870 -0.06353346 -0.04709890 -0.00295066 -0.08333653 -0.01274515 -0.01071392 -0.01872662 -0.05923550 -0.00238237 -0.00002893 0.05951956 -0.00383219 -0.02819229 0.08517455 -0.04751822 -0.01017974 0.07522534 -0.00518080 0.05893427 0.07923311 -0.06240426 -0.02609428 -0.05167097 -0.03213860 0.08036307 -0.02258059 -0.00008238 -0.09220722 -0.00914047 -0.07925101 -0.02640319 -0.06463546 -0.07375278 0.00196129 -0.05686278 0.08000790 0.06995893 0.00591978 -0.05344388 0.04346497 -0.05226007 -0.02486053 -0.02906597 -0.06896244 0.05910859 -0.01946332 -0.00544361 -0.01998339 0.08002665 -0.06737073 -0.02185200 0.07052779 -0.03122332 -0.00462677 -0.01336879 -0.01215032 -0.04190781 0.08019253 -0.01585073 -0.05851309 -0.02018414 0.05562218 0.06983104 -0.06512940 -0.01553666 -0.00912499 -0.01156447 -0.02250397 0.07069830 0.00541637 -0.01096661 -0.00582530 0.08678361 -0.01812249 0.08597258 0.05033339 -0.00800242 0.08009059 -0.06612590 -0.00534656 -0.00647186 -0.00363283 -0.03443273 -0.01822351 -0.02236627 -0.06508983 -0.02929203 -0.00676786 -0.02006846 -0.01924337 0.01721256 -0.06649754 -0.05693349 -0.01903507 0.00562415 0.06826147 -0.01165474 -0.01490061 0.05820715 0.06557176 -0.02705132 -0.01234423 0.05581178 0.09565844 -0.05604320 -0.05545825 -0.05531856 0.00151058 -0.01361909 -0.00513450 0.06854736 0.06769337 0.01029577 -0.05514272 0.06270647 0.00290828 -0.00528227 -0.03176096 -0.02313015 -0.02110595 -0.00558120 -0.04349963 -0.01683265 -0.00593800 -0.02335778 -0.02242748 -0.01716804 -0.02808792 -0.05891470 -0.05914789 -0.01761827 -0.02576076 -0.02076187 -0.07687147 -0.00161652 -0.01459420 -0.02214243 -0.01236514 -0.01663513 -0.01801728 0.07781495 0.07889614 0.08740831 0.08454511 0.06348995 0.06064650 0.06002315 0.06080070 -0.09220200 -0.04278260 -0.03423974 -0.05316568 -0.05161746 -0.06909891 0.07064181 0.04349186 0.04012665 0.15073209 0.12411495 0.12623711 -0.10139221 -0.02387268 -0.02487085 -0.10278846 -0.04728710 -0.04549108 0.06856862 0.06733710 0.10172714 0.09120851 -0.07375666 -0.03890816 -0.04314376 0.14623762 -0.05524259 -0.04351302 0.10691760 -0.30490922 -0.54456193 -0.36600886 -0.15400551 0.18940271 -0.11207356 0.22923674 -0.08790916 -0.04637231 0.07984028 0.03436822 0.04086555 0.03801746 0.06149266 0.06623281 0.11105541 0.04995415 0.09085363 0.09655881 0.07920988 0.15514033 -0.64277179 0.09263006 -0.02635332 0.07907475 -0.69751705 0.45499165 1.34652001 -0.45029462 1.36481044 0.03692282 -0.45237832 -0.45433381 0.12911087 -0.45233190 -0.45110930 -0.45903245 0.12543535 -0.01239699 -0.01834098 -0.03259161 -0.32882115 -0.03693956 -0.33876843 -0.06997034 0.09703404 -0.09392144 0.20158356 -0.14534002 0.09719414 0.20003536 -0.07186251 -0.09557775 -0.10272139 0.10605607 0.08515930 0.05176054 0.32263750 0.23716415 0.22358700</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.05166428 -1.57486575 0.28810166</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.601001</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">99.65109488 -16.90469456 -52.69249994 90.60225798 -32.66574099 -190.25335286</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="2910">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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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
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                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
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                               size="45"
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                     </list>
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                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.295</scalar>
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                        <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="39">4.74 4.38 4.27 3.97 3.80 3.52 3.47 3.12 2.61 2.61 2.43 2.38 2.29 2.21 2.14 2.09 2.08 2.03 1.99 1.92 1.83 1.79 1.79 1.79 1.77 1.77 1.77 1.71 1.68 1.43 1.42 1.32 1.22 1.21 1.20 1.14 1.06 1.05 1.01</array>
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                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">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="39"
                               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</array>
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                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.221</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">19</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">6.31 6.04 5.26 4.42 3.91 3.90 3.38 3.21 3.16 2.52 2.26 2.21 2.03 2.03 2.02 2.01 1.87 1.83 1.79 1.78 1.75 1.75 1.75 1.74 1.72 1.63 1.44 1.38 1.38 1.32 1.30 1.30 1.26 1.26 1.22 1.14 1.02 1.01</array>
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