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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">5221.57615056</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">18262.00028023</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>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="478" startLine="476">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="482" startLine="480">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="503" startLine="484">
                     <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 4.231719673178042 -2.086659179118215 9.781418622513517 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.343437001943431 -1.132494378356262 8.091267854330114 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.4830033478889908 -1.448231736759611 9.841411322221401 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.6607111995837752 -2.788887676995941 8.669540013798802 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.964404067905146 -5.407054212528148 5.566679748377007 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.024137413580233 -5.29015011026217 4.143183505151274 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.255686097438347 -6.669698977878975 5.052454697322536 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.624737924189525 -4.955396376378577 6.311290268492097 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.305734448630293 -6.55854475157328 3.638289704553962 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.147353585584078 -4.746175330954029 3.78617380034054 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.426352630633217 -7.275075332571021 4.089788919837848 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 6.12825728191878 -7.20978976024146 5.427127805084893 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.65322287910243 -6.997361402593897 2.879877369562331 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.712874035709912 -8.654249995602342 3.63616578544891 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.689257100882348 -9.614627617302219 3.556311998132883 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.031796223247709 -9.055064526063338 3.362447250805609 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.984126095592398 -10.94478633057838 3.253603690023013 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.659793536050608 -9.32933232292806 3.78328296217175 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.327245556315317 -10.3868648439975 3.081860628859191 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 6.829523790470053 -8.309467718343416 3.356066602668518 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.306037305730298 -11.33894316375184 3.035950913347743 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.179015469756416 -11.6802692560878 3.195465663740877 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 7.357036911598866 -10.67873146426812 2.867572354013314 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.971378934663764 0.4769448265681907 4.798202872421315 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.169561585629081 0.6683808197451874 4.024903591687639 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.724062135916658 1.528609475283132 4.429284531539341 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.80636587982772 -0.2275634290835131 4.075589906043278 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.91103168317624 0.8670951839258465 2.973299943080288 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -5.924614258846823 9.561630308138907 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.608697948324389 0.05282066998971889 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.987721768055973 0.05588334998912276 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.940124099622371 -0.8893838998268888 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.868345618468492 1.247845289757118 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.573607028331217 2.480824329517128 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 1.252239919756262 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.853883428471307 3.716743819276567 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.561575888333561 4.941459489038186 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.994612528054631 4.945117419037474 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.70862493791565 3.725095769274941 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.847412538472565 6.178229028797459 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.554757548334887 7.414047178556918 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.00339491805292 7.421249368555515 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.70434191791649 6.186121068795924 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.813716368479124 8.6076150383246 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.046336399017773 -13.54337951736389 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.892171039437063 -7.398172108560007 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.333206879156577 -12.30533407760487 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.74482816790861 8.621412008321915 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.879068389439613 4.900276139046202 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05473827998934565 -4.947409249037027 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.142457439582989 8.59148271832774 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.018575019801743 -12.34292537759755 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.294528389164106 4.858756789054283 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.161473159579287 3.681851439283358 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.2659392499482371 9.553584058140473 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.7405012598558676 -3.727257299274521 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05556576998918458 -2.490200219515303 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.808210979258764 -0.9198725798209544 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.27951116722061 7.400786658559499 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -16.06116784687383 6.222437618788854 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.023945879216773 9.557630208139686 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.7159138898606533 -1.272111399752394 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.442341738746051 1.159344939774343 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 -1.394439469728584 0.04607193999103248 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -8.318263948380919 9.571231778137038 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.7243916098590031 1.220761809762389 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.160258858606315 -9.858295328081166 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.478709028738972 -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 2.856308989444043 7.384164308562734 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16993607957764 6.155943298801796 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.014080289024051 1.198019429766815 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.13094750861202 -0.01639394999680905 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.299689699163102 2.431583279526712 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -6.197443218793719 -0.9136647498221627 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.226199168398837 -2.463339479520532 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.14759401860878 -4.932526539039924 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.7390879598561426 -6.177688818797565 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.714036569471736 9.527107578145626 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.470409488740589 -6.164699318800094 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.870017609441375 2.436368589525781 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.153826859580775 1.212011349764092 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.4760042687395 -8.618269498322526 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -14.81036193711729 8.354930868373783 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 4.976777549031312 3.674963039284699 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.026864459021562 -6.166741628799695 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -8.104056028422614 -0.9106566298227483 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.444330218745665 -1.26766019975326 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.164536828605483 -12.33045398759998 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.249257058394351 -7.391046888561394 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.93251075748279 0.07361573998567131 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.165304269578542 8.584148428329168 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 0.1012652199802896 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.033777379020217 -8.621525608321893 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -10.49955099795635 -0.9041850798240079 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.323906579158388 -7.394864008560651 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.17764275762972 1.253294729756056 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.86409239749611 2.502770219512856 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.66804696753427 9.569349188137407 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.239490778396252 -4.924133189041559 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.3001342572166 2.526111149508314 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -15.01370202707771 1.304070159746173 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.96925912708636 6.225784138788202 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.886193049438226 -4.945250319037449 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.182408749575212 -6.172908138798495 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.252188128393781 -9.857272678081364 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.12596290763978 8.621810228321834 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.07345955998570171 -12.3442235375973 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.14217183763663 3.727150479274541 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -10.23345304800814 9.581560478135028 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.84459811749991 4.956468539035265 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.44085085757849 -0.8972692198253539 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -14.88560592710264 -0.8399555498365097 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.7626250698515613 -13.52200157736806 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.631055429682528 9.551081988140961 0.0 region=Region_1 adf.R=1.30</scalar>
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               <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">         268 277 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         268 278 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         268 279 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         271 280 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         271 281 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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                  <bond atomRefs2="a273 a264" order="S"/>
                  <bond atomRefs2="a274 a266" order="S"/>
                  <bond atomRefs2="a275 a266" order="S"/>
                  <bond atomRefs2="a276 a266" order="S"/>
                  <bond atomRefs2="a277 a268" order="S"/>
                  <bond atomRefs2="a278 a268" order="S"/>
                  <bond atomRefs2="a279 a268" order="S"/>
                  <bond atomRefs2="a280 a271" order="S"/>
                  <bond atomRefs2="a281 a271" order="S"/>
               </bondArray>
               <formula concise="C179H98CuN3"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">2351.705672</scalar>
               </property>
               <formula convention="iupac:inchi"
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               </formula>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>104378.80726700</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>1396.21925800</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>213610.51316309</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="281">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="281">H H H H C C C H C H C H H C C C C H C H C H H C C H H H H C C H C C C C C C C C C C C C C C C C C C C C H C C H C C H C H H C C C C H C C C C C C C C C C H H C C H C C C C H C C C H C C H C C C C C H C C C H H C C C C C H C C C H C H H C H C C C C C C C C C C C C C C C C C H C C H H C C H H C C C C C C H H C C H C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H C 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 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</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">-1867.689557</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1643.128484</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">124.790072</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1866.019084</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.451102</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-15.714718</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1982.955899</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="281">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="281">H H H H C C C H C H C H H C C C C H C H C H H C C H H H H C C H C C C C C C C C C C C C C C C C C C C C H C C H C C H C H H C C C C H C C C C C C C C C C H H C C H C C C C H C C C H C C H C C C C C H C C C H H C C C C C H C C C H C H H C H C C C C C C C C C C C C C C C C C H C C H H C C H H C C C C C C H H C C H C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H C 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 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="281">0.05185435 0.13653677 0.03441738 0.03731741 -0.02714211 -0.03926489 -0.01984817 0.05825669 -0.03821350 0.08140409 -0.09684263 0.06653375 0.14158935 -0.09589753 -0.03798703 -0.03883551 -0.04408365 0.07354042 -0.03773617 0.07846571 -0.06030610 0.07470838 0.05891484 0.52070070 -0.19584579 0.17545762 0.10570196 0.15591789 0.07861413 -0.00790514 -0.00276836 0.15092009 -0.06107642 -0.01949990 -0.01415023 -0.06499186 -0.02964496 -0.00130143 -0.00234562 -0.00878823 -0.01322503 -0.05674900 -0.05872055 -0.00698579 -0.00633882 -0.08541298 -0.02592045 -0.01644768 -0.02564244 -0.05909566 -0.00646030 -0.00086537 0.05829593 -0.00597020 -0.02498940 0.08411391 -0.05011842 -0.01082456 0.07675939 -0.00794231 0.05838764 0.07801417 -0.06526940 -0.02080060 -0.04932280 -0.03606315 0.07846388 -0.02834529 0.00116643 -0.06553645 -0.01864312 -0.08088241 -0.02864571 -0.06387126 -0.06539745 0.00024437 -0.06528296 0.08020625 0.06739563 0.00411713 -0.05619153 0.04249170 -0.05006670 -0.02748169 -0.02940494 -0.04953143 0.05842213 -0.02148661 -0.00642379 -0.01513356 0.07932211 -0.06592462 -0.01837841 0.06707272 -0.03204639 -0.00574113 -0.01591352 -0.01370043 -0.01019170 0.07966370 -0.00294562 -0.06237973 -0.02592781 0.05409367 0.06711728 -0.06581629 -0.01679912 -0.01351530 -0.00986245 -0.03544482 0.06633932 0.00093300 -0.01379043 -0.01207406 0.08564897 -0.02117732 0.08494418 0.04935882 -0.01110894 0.07894750 -0.06899362 -0.00913310 -0.01729030 -0.00295164 -0.02777363 -0.02313714 -0.01683080 -0.08283339 -0.03235727 -0.00938255 -0.02589578 -0.02417462 0.01463986 -0.06721339 -0.06034723 -0.02170350 0.00165557 0.06697927 -0.01071025 -0.00686474 0.05722022 0.06403032 -0.03649054 -0.01255594 0.05350209 0.09376937 -0.05562597 -0.05534342 -0.05855907 -0.00392108 -0.00796517 -0.00637099 0.06667219 0.06581911 0.01021130 -0.05395442 0.05915527 -0.00071907 -0.00675391 -0.01099354 -0.02175738 -0.02371275 0.00240817 -0.06371923 -0.01614456 0.00095765 -0.02183740 -0.02518964 -0.01837498 -0.02799698 -0.06010255 -0.06035881 -0.02119210 -0.02663292 -0.01654868 -0.07984420 -0.00185005 -0.02114654 -0.01726707 -0.01114171 -0.01555717 -0.02184750 0.07696142 0.07764451 0.08520847 0.08377948 0.05979896 0.05897001 0.05894862 0.05928829 -0.09733248 -0.03939181 -0.03931159 -0.05925803 -0.04644109 -0.03821383 0.07908012 0.06866286 0.08009012 0.07835595 0.07352726 0.16094123 -0.09634011 -0.02195036 -0.02219445 -0.10789218 -0.06628240 -0.03069214 0.06484544 0.06436816 0.09540177 0.10372460 -0.10484988 -0.04327763 -0.04853238 0.14870459 -0.02400432 -0.03977093 0.10809363 -0.30409126 -0.63587085 -0.35233462 -0.16871577 0.19868580 -0.10713500 0.22846283 -0.08202936 -0.05273295 0.09054156 0.02866208 0.03415426 0.02882119 0.05105298 0.07207321 0.09381389 0.04281197 0.09565158 0.07970707 0.09325254 0.17646900 -0.66546433 0.17508403 -0.07589270 0.15460139 -0.71311823 0.43677857 -0.16992088 0.10398972 -0.10491590 0.08265597 0.08283741 0.07655553 0.06532096 0.10331385 0.08394304 0.03281897 0.14738653 -0.02003676 -0.04209499 -0.02531508 -0.34444815 -0.04109340 -0.34048019 -0.06804818 0.10266298 -0.08657092 0.21181470 -0.14512907 0.08559286 0.19754612 -0.07275045 -0.08630287 -0.09963926 0.09776148 0.07946832 0.04515834 0.12904927 0.10394792 0.10404466 0.03141212 0.04794623</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.48510839 0.54312791 0.73828426</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">0.916543</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">131.45750204 -20.17758819 -7.86691961 98.82774070 16.56074198 -230.28524274</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="2888">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="44"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="44">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.346</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">12</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">33.98 23.95 12.17 9.83 8.72 6.52 2.34 2.13 2.13 1.67 1.66 1.64 -1.57 -1.32 -1.25 -1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S S S S S S S P:x P:y S S P:y P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-18.911 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -7.381 -14.091 -14.091 11.972 11.972 11.972 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 0.00 0.00 0.00 0.67</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">N N C-1 C-1 C-1 C-1 C-1 C-1 N N C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.239</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">13</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">5.55 4.98 4.24 4.20 4.14 3.66 3.25 3.13 2.95 2.85 2.83 2.47 2.39 2.19 2.10 2.09 1.97 1.96 1.96 1.90 1.83 1.82 1.76 1.74 1.65 1.56 1.49 1.47 1.42 1.39 1.30 1.29 1.28 1.17 1.15 1.13 1.08 1.07 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="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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                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">118 152 281 129 132 47 153 113 133 144 1 59 60 152 129 118 10 1 133 132 12 153 23 116 125 22 25 144 60 59 47 51 122 20 151 145 220</array>
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                     </list>
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                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.950</scalar>
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                               size="35"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
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                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">193 182 189 274 216 200 224 204 199 167 252 198 223 247 210 162 180 178 249 257 246 192 205 208 267 175 254 174 201 155 166 233 262 154 253</array>
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                     </list>
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                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.973</scalar>
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                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">496</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">5.83 5.04 4.72 4.25 4.19 3.95 3.65 3.49 3.28 3.07 3.03 2.71 2.09 2.05 1.95 1.94 1.93 1.92 1.90 1.87 1.72 1.72 1.65 1.65 1.65 1.61 1.49 1.40 1.32 1.32 1.31 1.28 1.22 1.20 1.16 -1.16 -1.15 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 2 1 2 2 2 2 1 2 2 2 2 2 2 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 S</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 -6.661 10.544 -6.661 -6.661 10.544 10.544 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 10.544 10.544 -6.661 10.544 10.544 10.544 10.544 12.567 12.567 10.544</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 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">116 126 118 141 152 149 123 148 121 122 127 144 116 18 133 126 118 119 12 141 125 145 130 135 152 153 121 144 127 149 10 122 133 148 123 254 207 145</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="38">H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 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 H-2 H-2 H-2 H-2 H-1 H-2 H-2 H-2 H-2 C-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.045</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">497</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">7.50 5.96 5.51 5.08 4.97 4.95 4.45 4.14 3.85 3.82 2.71 2.53 2.34 2.12 1.97 1.91 1.87 1.86 1.72 -1.71 1.64 -1.39 1.34 -1.30 -1.28 1.23 1.21 1.10 -1.08 -1.03 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 1 1 2 2 2 1 2 2 2 2 2 2 2 2 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">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 S S S S S P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -4.834 10.544 10.544 10.544 -6.661 -6.661 10.544 10.544 12.567 -6.661 12.567 10.544 11.972 12.567 10.544 10.544 10.544 12.567 11.972 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">20 19 121 138 16 139 127 17 18 136 20 281 138 139 121 131 128 19 16 79 22 78 127 236 75 17 136 22 76 216 59 60</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">H-1 H-1 H-2 H-2 H-1 H-2 H-2 H-1 H-1 H-2 H-1 Cu H-2 H-2 H-2 H-2 H-2 H-1 H-1 C-1 H-1 C-1 H-2 C-2 C-1 H-1 H-2 H-1 C-1 C-2 H-1 H-1</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
