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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">5403.36441331</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">18413.06061989</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="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="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="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>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="476" startLine="474">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="480" startLine="478">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="501" startLine="482">
                     <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 -4.20809597956023 3.2500104125278 7.28604767527822 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.71144902961908 4.0618144267964 2.88368772688264 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.50977768445955 4.0191928067448 5.39631436941567 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.37813372745396 4.18307302666072 4.57837369656139 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.12338871873469 3.70429201342117 4.96228741348774 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.00074273159556 3.02473129989341 6.19993212301607 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.10450990759135 2.91224618521266 7.07264100577428 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.33942903973451 3.39206624941561 6.64245858335431 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.48353243562154 4.71779522929969 3.63314199837269 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.09893707136993 3.85118007257652 4.07411446349574 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        N -1.69788089368269 0.14352064395799 5.12007216962651 adf.R=1.83</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.95874076177573 2.25989522002611 8.43592026702246 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.22488434382682 2.6109798139471 3.1793881415851 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.98723527030053 3.85638759494115 4.72680504907279 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.11675618699882 5.15391288556737 3.26913634095623 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.88242164263238 2.11098172017615 8.618416645070431 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.62001226014984 0.8731924211044499 8.47003202778817 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.50537849252618 3.16728737000046 9.549621362701981 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.05467383180027 4.17016878180635 9.49714251504045 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.27984715580069 2.73320281470839 10.5358423010222 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.59816100134556 3.28206953797903 9.47526381991687 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.69213446543781 0.94030303202495 8.22506781752957 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.51728439249476 0.42121368140858 9.46852653288261 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.14191589024177 0.19297814308153 7.74982543084796 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.056604172418 5.23332518979444 2.70150790912807 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.03591199386319 6.02868092949324 3.93244646135236 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.70706884944443 5.20077280169905 2.54305668441323 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.11996343249091 2.67313458665227 2.54283484464414 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.63105542968253 9.551081988140959 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.28259317722001 4.96764938903309 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.31843654915945 -14.7475895671295 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.31011299916107 0.04479793999128 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.68783849889291 0.04697621999086 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.00574604902567 -1.25745577975525 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.29490298916403 -0.02730441999469 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.8611810694431 -0.02509588999512 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.57033761930506 1.23855380975893 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.15461381958062 -1.25531687975566 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.9289692294299 -14.75022015712899 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.27634594916764 2.47200572951885 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.70774644888903 2.47546326951817 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.97516429708521 3.7633172392675 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.75428410985318 -11.08109381784316 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.42077715875025 1.24554590975756 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.55958560930716 3.70771529927832 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.06748205998687 -9.872768198078351 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -16.06722908687265 3.771029249266 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.26958603916896 4.93003974904041 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.70398984888976 4.93426437903959 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -16.10506804686528 1.32698949974171 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.03723559979811 -4.94635704903723 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.42007158875039 3.71357521927718 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.55054075930892 6.16624057879979 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.222495338399559 -0.010271529998 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.03159202979921 -2.53417934950674 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.25701382917141 7.39819070856 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.70398034888977 7.4023241985592 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.74627693985474 -8.630446628320151 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05884436998855 -7.40930112855784 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.41650089875108 6.17305155879847 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.51924431931501 8.59463256832713 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.03306213979892 -7.41084631855754 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.0244220498006 -9.87545758807782 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.13441667861134 -2.4742654295184 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.45680572874324 -3.71229185927743 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.256564408392929 -12.32553824760094 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.15730515860689 -7.39414264856079 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.43585270874731 8.60188926832571 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.03913667901917 -11.07696713784396 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.01328532999741 2.45873239952143 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.41162190972524 2.47083286951907 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.32975364915725 -9.84874198808302 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.11912286958753 1.23563092975949 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.72868719985817 3.69048132928168 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.31624836915988 -4.94224410903803 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.0221156399957 4.91968286904242 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.40785600972597 4.92470350904145 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.12400188958658 3.70467709927892 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.74248442985548 6.15579946880182 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.04189456999185 7.39765005856011 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.40980006972559 7.39403154856081 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.11985264958739 6.16477664880008 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.7739092298493599 8.592534208327541 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.13103907763879 6.18488141879616 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.8487194574991 7.41675471855639 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.89803139943592 -9.85183252808242 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.19387766957298 -11.08245368784289 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.01473132902392 -3.71067751927775 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.3027669891625 -2.48576419951617 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.87015565944135 -2.48498756951632 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.17742029957618 -3.71771539927638 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 6.06322218881984 3.71101975927768 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.87382492905135 5.77844066887527 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 7.00819338863591 2.08778754959363 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.94333255923246 7.41111638855749 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 7.02442843863275 -14.45794773718588 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.86095508905385 -15.695493876945 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.22159225995687 -14.47083228718337 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.3900581495348 -15.70016787694409 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>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         265 270 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         266 267 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         266 271 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         267 272 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         274 275 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         275 276 1.5</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>78219.82443300</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>739.55021900</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>80507.73322606</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 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 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 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 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 H H N C C C N Cu C H C H H H H H H H C C C C C C C C H C H C H H C C C H H H H H H H H H H H H C C C H C H C H H C C C C H C H C H H H C C C H C C C C C C H H H H H H C C C 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">-1849.378650</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1628.312814</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">121.599711</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1849.325128</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.566479</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-14.747548</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1965.105270</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 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 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 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 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 H H N C C C N Cu C H C H H H H H H H C C C C C C C C H C H C H H C C C H H H H H H H H H H H H C C C H C H C H H C C C C H C H C H H H C C C H C C C C C C H H H H H H C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="279">0.09849060 0.10961732 -0.07570205 -0.04996468 -0.05352949 0.14088281 -0.04696362 -0.03965534 0.10546547 -0.29925919 -0.54498129 -0.34988814 -0.15994909 0.18146958 -0.10996491 0.20712547 -0.09203747 -0.06347235 0.06211519 0.04108380 0.04059983 0.03200683 0.04863647 0.11322320 0.09752024 0.04572302 0.09808544 0.08588632 0.07906924 -0.06721711 -0.00839074 -0.00827449 -0.00504029 -0.02805567 -0.02696446 -0.02114098 -0.06557098 -0.03131332 -0.00907921 -0.01944430 -0.01589875 0.01560911 -0.06606687 -0.05730897 -0.02289352 0.00297737 0.06630612 -0.02063167 -0.02595178 0.05677087 0.06324360 -0.02869516 -0.01427929 0.05227962 0.09378468 -0.05630929 -0.05646866 -0.05602289 -0.00340357 -0.01575482 -0.00607328 0.06632358 0.06522757 0.00572431 -0.05573746 0.06086950 -0.00202714 -0.00648028 -0.03099736 -0.02220082 -0.02693178 -0.01033947 -0.04845781 -0.01783973 -0.00576197 -0.02403110 -0.02719172 -0.01703066 -0.02584284 -0.05993331 -0.06007822 -0.01985192 -0.02697049 -0.01427263 -0.08347533 -0.00273372 -0.01230092 -0.02112890 -0.01690133 -0.01854571 -0.02467067 0.07664890 0.07719981 0.08480175 0.08328524 0.06161180 0.05872208 0.05787848 0.05872378 -0.06420599 -0.02346720 0.06651192 -0.03314652 -0.00586528 -0.01642087 -0.01332110 -0.03850968 0.07905673 -0.01097196 -0.05919354 -0.02149658 0.05635951 0.06600947 -0.06557564 -0.01742347 -0.01105628 -0.01714857 -0.02975348 0.06765963 -0.00423900 -0.01253059 -0.00307075 0.08627960 -0.01182664 0.08459251 0.04908290 -0.00923694 0.08010923 -0.00794192 -0.00277500 0.15275605 -0.05813700 -0.01123800 -0.01268410 -0.06342346 -0.02124571 -0.01783495 -0.00165176 -0.00441594 -0.03112823 -0.07560612 -0.07654232 -0.01426039 -0.00947639 -0.08518142 -0.03059593 -0.01164768 -0.03606122 -0.05974413 -0.00750755 -0.00125458 0.05742651 -0.00660989 -0.02530994 0.08369363 -0.05024328 -0.01650847 0.07400732 -0.00601662 0.05805724 0.07822228 -0.07018655 -0.02267449 -0.05545967 -0.03846620 0.07951082 -0.02903258 -0.00281221 -0.08449792 -0.00662293 -0.07802322 -0.02774544 -0.06272530 -0.06268725 -0.00024481 -0.05870807 0.07862819 0.06631876 -0.00134755 -0.05584166 0.04218496 -0.05441252 -0.02372216 -0.02792344 -0.06367286 0.05793222 -0.02591288 -0.00652841 -0.01799616 0.07873370 0.08707004 0.16972964 -0.66124729 0.15297947 -0.07045749 0.15189237 -0.70674265 0.45469958 -0.10597966 0.09910766 -0.10277294 0.04169874 0.08286479 0.03494014 0.06823855 0.10304146 0.09192347 0.03585633 0.14616920 -0.03093933 -0.03317480 -0.03922031 -0.32964974 -0.03573482 -0.34273765 -0.07287531 0.09784076 -0.09699617 0.20617805 -0.14440959 0.09901651 0.20141477 -0.07402051 -0.09340963 -0.10409059 0.09882228 0.08789784 0.04498467 0.12018027 0.11294939 0.10559218 0.03193373 0.04803589 0.05571817 0.12924962 0.04495633 0.03474514 -0.02704320 -0.05946338 -0.02236540 0.06754230 -0.04924556 0.10201921 -0.09979707 0.06596421 0.15285464 -0.08989525 -0.04013568 -0.06139977 -0.03462967 0.06820604 -0.05139053 0.11897166 -0.04791479 0.04098392 0.12857770 0.07004379 -0.10386835 -0.06448188 -0.04941261 0.06434532 -0.09018480 -0.03838896 -0.03158130 -0.04833486 -0.05541214 -0.05655983 0.06656329 0.04045121 0.04755859 0.12342231 0.11308066 0.16821581 -0.09834027 -0.02211048 -0.02930434 0.24283483 0.32518925 0.22514200</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.68945568 0.65872425 3.10413421</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">3.173258</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">90.30981599 17.58631541 -19.97899487 57.41433083 -1.63756888 -147.72414682</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="2862">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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                                dictRef="cc:mo.energy"
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                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
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                               size="38"
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                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.163</scalar>
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                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">13</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
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                        <array dataType="xsd:string" dictRef="cc:sfo2" size="40">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>
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                               dictRef="cc:energy"
                               size="40"
                               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</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">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">-23.014</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">14</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">6.11 4.71 4.47 4.03 4.01 3.73 3.54 3.48 3.45 3.32 3.03 2.89 2.89 2.63 2.56 2.48 2.42 2.40 2.38 2.14 1.89 1.84 1.78 1.67 1.52 1.46 1.45 1.26 1.26 1.24 1.21 1.17 1.13 1.10 1.09 1.07 1.06 1.05 1.04 1.04</array>
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                        <array dataType="xsd:string" dictRef="cc:sfo2" size="40">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>
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                               dictRef="cc:energy"
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                        <array dataType="xsd:double" dictRef="cc:percent" size="34">13.20 12.18 8.19 5.84 5.30 4.71 4.34 4.21 4.13 3.60 3.04 2.70 2.39 2.32 -2.27 -2.25 -2.09 2.07 -2.05 2.00 1.88 1.64 1.59 1.58 1.57 1.56 -1.37 1.32 1.19 1.17 1.15 -1.12 1.07 -1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 2 2 1 2 1 2 1 2 2 1 1 2 2 1 1 1 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">S S S S S S S S S S S S S S S P:x S S P:x S S S S S S P:x P:y S P:x S P:y S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -6.661 12.567 11.972 12.567 -6.661 11.972 -6.661 10.544 -6.661 10.544 10.544 -6.661 -5.593 11.972 10.544 -5.593 -6.661 -5.593 12.567 10.544 12.567</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.67 1.00 0.67 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">144 132 124 133 144 132 48 46 124 123 19 133 47 49 225 225 228 44 171 131 123 134 46 48 138 225 228 44 171 42 228 171 138 99</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">H-2 H-2 H-2 H-2 H-2 H-2 H-1 H-1 H-2 H-2 H-1 H-2 H-1 H-1 C-2 C-2 C-2 H-1 C-2 H-2 H-2 H-2 H-1 H-1 H-2 C-2 C-2 H-1 C-2 H-1 C-2 C-2 H-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.025</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">491</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">7.99 7.60 4.60 3.53 3.22 3.22 2.94 2.81 2.36 2.19 2.13 2.04 1.92 -1.87 1.67 -1.60 1.59 1.57 -1.54 1.51 1.48 1.47 1.38 1.38 1.33 1.33 1.27 1.23 1.12 1.11 1.07 1.06 -1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 12.567 -6.661 12.567 -6.661 -6.661 12.567 -6.661 -6.661 10.544 -6.661 -4.834 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 12.567 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">53 52 54 51 53 52 139 145 136 152 51 149 36 107 128 106 50 117 88 126 37 54 132 279 134 144 153 56 3 28 36 55 108 147</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">H-1 H-1 H-1 H-1 H-1 H-1 H-2 H-2 H-2 H-2 H-1 H-2 H-1 C-1 H-2 C-1 H-1 H-2 C-1 H-2 H-1 H-1 H-2 Cu H-2 H-2 H-2 H-1 H-1 H-1 H-1 H-1 C-1 H-2</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">492</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">5.12 4.58 4.16 3.79 3.63 3.53 3.21 3.20 2.92 2.75 2.29 2.12 2.06 2.04 1.83 1.78 1.77 1.75 1.73 1.58 1.58 1.50 1.38 1.37 1.37 1.33 1.32 1.32 1.31 1.30 1.17 1.17 1.15 1.15 1.10 1.10 1.06 -1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 2 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="38">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 P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="38"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 10.544 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 11.972</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="38">1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">147 125 118 130 46 153 44 154 48 138 119 147 118 135 46 53 125 52 124 44 42 145 144 23 56 130 138 134 126 48 128 119 150 154 131 153 152 167</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="38">H-2 H-2 H-2 H-2 H-1 H-2 H-1 H-2 H-1 H-2 H-2 H-2 H-2 H-2 H-1 H-1 H-2 H-1 H-2 H-1 H-1 H-2 H-2 H-1 H-1 H-2 H-2 H-2 H-2 H-1 H-2 H-2 H-2 H-2 H-2 H-2 H-2 C-2</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
