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.3,83.3,84.3,85.3,86.3,87.3,88.3,89.3,90.3,91.3,92.3,93.3,94.3,95.3,96.3,97.3,98.3,99.3,100.3,101.3,102.3,103.3,104.3,105.3,106.3,107.3,108.3,109.3,110.3,111.3,112.3,113.3,114.3,115.3,116.3,117.3,118.3,119.3,120.3,121.3,122.3,123.3,124.3;11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters2">
                  <list cmlx:templateRef="scf">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">32.60000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">2.53000</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoArea">5472.96449486</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">17984.97679818</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">Methanol</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="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 -4.2207428616949 3.2298673507705 7.27411339330109 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.71945060461406 4.0519072993206 2.88008557470181 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.51703148873942 4.01156905599382 5.39196896202313 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.38439495261104 4.17590037268845 4.57641222990843 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.12622675767708 3.71545498190544 4.97081719766225 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -0.99906850408138 3.04510320510289 6.21297857592078 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.11137667147356 2.917215469783 7.07340816691122 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.34858656060827 3.38343686857454 6.63740670117962 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.49243946180324 4.69643149053157 3.62341551277219 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.0966368183496 3.85734144984034 4.08144891802914 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        N -1.70767572842213 0.15188572844116 5.1018780452722 adf.R=1.83</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.96330108961639 2.25827998342663 8.433540617238499 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.22689915228564 2.61392416735735 3.19106847664954 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.98374276828703 3.86481818919336 4.73587703514441 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.11492487249813 5.15556318528324 3.26924845563728 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.8859078744490499 2.10916182019874 8.609215654599129 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.61968418888883 0.86930124972193 8.465998540371659 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.50482413033186 3.16215246122879 9.551717322557449 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.053852112978 4.16529507225723 9.49805873540326 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.27585538342553 2.72909049951576 10.53807578849978 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.59804865423149 3.27890346908943 9.4809532130037 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.69121592399468 0.93103055586056 8.215018068639001 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.52007035412741 0.41767357576531 9.46578253798382 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.13205782860521 0.19376636093294 7.74722781842984 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.05419396033696 5.23282525893368 2.69931082989864 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.03328508698002 6.03548012483991 3.92673196451937 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.70967280467456 5.19696280594207 2.54315131197105 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.12010433116274 2.67795460913021 2.55080622172756 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>
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               <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=Methanol cav0=0.0 cav1=0.0067639</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Charged method=CONJ</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C-Mat POT</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        SCF VAR ALL </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        CSMRSP</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    NumericalQuality Good</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">EndEngine</scalar>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="adf">
               <module cmlx:templateRef="adf.runtype">
                  <module cmlx:templateRef="symmetry">
                     <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="scf">
                  <scalar dataType="xsd:string" dictRef="cc:scfConverged">SCF CONVERGED</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </formula>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>37669.59820200</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>354.02212500</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>38764.65160918</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>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="279">-0.06267653 -0.07874655 -0.01391663 0.03529231 0.00061948 0.05592199 0.00191540 0.04009649 -0.07157196 0.11736934 0.00133641 0.11398401 0.20314927 -0.08283681 0.20619208 -0.08850954 0.21123010 0.21306192 -0.07403904 -0.06758903 -0.07303722 -0.07361362 -0.06624451 -0.09256207 -0.08655374 -0.07443464 -0.09612105 -0.08856782 -0.04255253 -0.00150895 0.05951659 0.06162951 0.06083954 -0.00127398 0.00323500 0.00049269 -0.00529306 0.00247662 0.05787926 -0.00716107 -0.00720292 0.05604364 -0.00268542 -0.00517145 -0.00761776 0.05162354 -0.04230914 -0.00561898 -0.00290021 -0.04285714 -0.04223062 -0.00206105 -0.00833000 -0.04079131 -0.04586291 -0.00551954 -0.00535390 -0.00145873 0.05194026 -0.00482697 0.06057086 -0.04273835 -0.04347388 0.05492884 -0.00195812 -0.04271476 0.05289400 0.06133846 -0.00169890 0.00632019 -0.00055556 -0.00176566 -0.00112516 0.00066109 -0.00697590 0.00260225 -0.00052189 -0.00708112 -0.00238763 -0.00285074 -0.00346703 -0.00668141 0.05753882 -0.00381506 0.00353372 -0.00596234 -0.00990933 -0.01011818 -0.00242259 -0.00301276 -0.00820657 -0.04334788 -0.04373033 -0.04485886 -0.04506971 -0.04246569 -0.04406181 -0.04354893 -0.04426178 0.00060502 0.06207122 -0.04261873 0.05615056 0.06778487 0.06314559 0.06370812 -0.00463731 -0.04265631 -0.00338490 -0.00819116 -0.01323543 -0.04077872 -0.04247449 -0.00303070 0.05898412 0.06019109 -0.00435427 -0.00587317 -0.04280583 0.06775356 0.05546040 -0.00872109 -0.04341650 -0.00719277 -0.04541510 -0.04203725 0.05731853 -0.04246269 0.05992028 0.06016275 -0.05136479 -0.00647739 -0.00879719 -0.00926572 -0.00572407 -0.00369470 -0.00336712 -0.00582327 -0.00646865 -0.00213272 0.00478479 0.00403403 -0.00062836 0.06336948 0.00035283 0.00059106 -0.00443571 0.06632649 -0.00308667 0.05224263 0.06092413 -0.04369650 0.05841639 -0.00518656 -0.04507112 0.00175326 0.05646430 -0.04291605 0.05986888 -0.04181869 -0.04241897 0.00711785 0.05763070 0.00467242 0.05356071 -0.04223292 0.00016104 0.05604946 0.00658294 -0.00869203 -0.00373000 0.05718792 -0.00085064 0.00010805 0.06308593 -0.00449340 -0.04195975 -0.04200141 0.05211117 -0.00050719 -0.04072105 -0.00212227 -0.00621567 -0.00346180 0.00215175 -0.04211353 -0.00697961 0.05942118 -0.00956214 -0.04267003 -0.09935409 -0.10255629 -0.32907011 0.10906656 -0.03636004 0.10597722 -0.34248693 0.71546393 0.21194511 -0.06046970 0.21039316 -0.05582155 -0.06280941 -0.05623011 -0.07771556 -0.06369164 -0.06486467 -0.05670825 0.05064418 0.00314561 0.00299925 0.03414171 0.11211918 0.03418936 0.11657447 -0.01480184 -0.07173971 0.20553953 -0.09189722 0.19915682 -0.06602673 -0.08497668 0.21334926 0.21037498 -0.00290500 -0.09037802 -0.09562202 -0.07435927 -0.09596385 -0.10477386 -0.09856815 -0.07141119 -0.06778308 -0.07353766 -0.10446025 -0.06847414 -0.07622247 0.04775415 0.04420768 0.04989811 -0.05653316 0.04513794 -0.07557174 -0.00206727 -0.05624093 -0.08684366 0.00117539 0.04732964 0.04621994 0.05402173 -0.05868661 0.05257900 -0.08255401 0.05391913 -0.05145928 -0.08723993 -0.05657434 -0.00331860 0.04306646 0.04365520 -0.05626476 0.00278025 0.04771755 0.05548680 0.05416391 0.05242015 0.04532913 -0.05939166 -0.05196288 -0.05814857 -0.08721248 -0.08191455 -0.09330913 -0.00079276 0.04986393 0.04754941 0.03954886 0.01756947 0.05956287</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">-1849.246004</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1627.877336</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">122.307576</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1849.559738</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-2.031249</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-14.748103</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1965.400197</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">0.10198876 0.11052166 -0.07725206 -0.05196115 -0.05384718 0.14222214 -0.04665152 -0.04126299 0.10533135 -0.29939556 -0.54786141 -0.34980003 -0.16001906 0.18224979 -0.10964614 0.20733903 -0.09293283 -0.06457785 0.06171605 0.04213589 0.04161008 0.03316167 0.04953235 0.11451284 0.09769313 0.04568465 0.09730329 0.08610040 0.08320347 -0.06899315 -0.00930238 -0.00916979 -0.00613858 -0.02929941 -0.02813330 -0.02223689 -0.06662225 -0.03248244 -0.01045748 -0.02056767 -0.01731868 0.01498987 -0.06853626 -0.05895660 -0.02383377 0.00130370 0.07079717 -0.02183634 -0.02718551 0.06060636 0.06832303 -0.02993099 -0.01568354 0.05604357 0.10041367 -0.05840914 -0.05854100 -0.05827595 -0.00479467 -0.01717283 -0.00740418 0.07071952 0.06942014 0.00435709 -0.05786321 0.06435145 -0.00362908 -0.00779899 -0.03230645 -0.02323435 -0.02786127 -0.01155413 -0.04918521 -0.01873712 -0.00707779 -0.02506785 -0.02815531 -0.01792711 -0.02695877 -0.06160466 -0.06162637 -0.02104854 -0.02827791 -0.01539125 -0.08459908 -0.00406057 -0.01400899 -0.02257786 -0.01799722 -0.01966834 -0.02579275 0.08065561 0.08124642 0.08868960 0.08715829 0.06527180 0.06250044 0.06157811 0.06243850 -0.06598967 -0.02470703 0.07053302 -0.03417119 -0.00678956 -0.01734520 -0.01433415 -0.03986265 0.08331345 -0.01228937 -0.06109260 -0.02381644 0.06027844 0.07002942 -0.06761408 -0.01809192 -0.01198076 -0.01838035 -0.03100045 0.07166087 -0.00467367 -0.01444506 -0.00475767 0.09025755 -0.01291149 0.08856173 0.05255371 -0.01085796 0.08422742 -0.00894839 -0.00396260 0.15899972 -0.05990678 -0.01332599 -0.01479375 -0.06517271 -0.02271465 -0.01899628 -0.00288212 -0.00581521 -0.03233866 -0.07670806 -0.07789227 -0.01548242 -0.01040679 -0.08648812 -0.03192753 -0.01292374 -0.03693630 -0.06082645 -0.00854407 -0.00255503 0.06103711 -0.00784188 -0.02638290 0.08754918 -0.05210651 -0.01791695 0.07966519 -0.00691733 0.06178163 0.08235135 -0.07142557 -0.02410069 -0.05652976 -0.03870624 0.08368439 -0.03007883 -0.00396188 -0.08601109 -0.00811199 -0.08043967 -0.02894756 -0.06404013 -0.06388942 -0.00152086 -0.06004323 0.08308322 0.07038831 -0.00305359 -0.05780733 0.04569209 -0.05683057 -0.02465896 -0.02896640 -0.06537278 0.06163742 -0.02741768 -0.00780421 -0.01966538 0.08319684 0.08731114 0.17030423 -0.66028593 0.15289399 -0.07545674 0.15097760 -0.70598820 0.45669847 -0.10644196 0.10023834 -0.10342630 0.04515118 0.08310013 0.03659798 0.07076203 0.10305823 0.09246432 0.03788809 0.14695024 -0.03142637 -0.03377776 -0.04285448 -0.32937581 -0.03928668 -0.34249075 -0.07591323 0.09811364 -0.09731028 0.20697659 -0.14507703 0.10220408 0.20212272 -0.07482624 -0.09509685 -0.10574478 0.09956000 0.08702874 0.04540255 0.12072957 0.11549823 0.10426566 0.03298383 0.04928270 0.05579864 0.13011516 0.04709531 0.03518632 -0.02835805 -0.06217396 -0.02381963 0.07119625 -0.05212097 0.10279529 -0.10171142 0.06929670 0.15329463 -0.09167264 -0.04253760 -0.06243267 -0.03737482 0.07125669 -0.05244458 0.11931563 -0.05031799 0.04485701 0.13006730 0.07349923 -0.10515480 -0.06752432 -0.05279274 0.06736927 -0.09170720 -0.04114621 -0.03458003 -0.05015101 -0.05665838 -0.05762437 0.06945869 0.04392026 0.05047169 0.12527062 0.11380206 0.16839709 -0.10019666 -0.02359679 -0.03048649 0.24592908 0.32603260 0.23042925</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.91677543 0.73280520 3.43385297</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">3.511175</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">94.73753914 18.41108428 -21.41988248 57.92293494 -2.05386516 -152.66047409</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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
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                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
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                               size="37"
                               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</array>
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                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.175</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="40">6.37 6.21 4.98 4.39 3.44 3.38 3.13 2.89 2.78 2.60 2.49 2.25 2.12 2.04 1.97 1.95 1.87 1.86 1.80 1.77 1.74 1.73 1.70 1.70 1.67 1.65 1.64 1.61 1.47 1.42 1.36 1.34 1.33 1.28 1.15 1.12 1.09 1.08 1.02 1.01</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"
                               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">-23.023</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="41">6.08 4.65 4.41 4.06 3.89 3.82 3.56 3.43 3.43 3.28 2.94 2.81 2.74 2.68 2.55 2.54 2.45 2.44 2.36 2.10 1.83 1.82 1.73 1.71 1.54 1.50 1.39 1.33 1.23 1.19 1.18 1.17 1.16 1.12 1.10 1.07 1.05 1.05 1.04 1.01 1.01</array>
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                        <array dataType="xsd:string" dictRef="cc:sfo2" size="41">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
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                               dictRef="cc:energy"
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                        <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 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.67 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">142 149 148 121 151 54 3 12 70 142 14 128 53 137 8 7 72 147 74 3 2 151 148 121 153 15 6 16 129 13 54 149 12 185 14 10 7 8</array>
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                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.004</scalar>
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                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">490</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="35">13.28 12.61 8.16 6.78 5.27 4.90 4.69 4.64 4.09 3.62 3.05 2.94 2.86 2.57 -2.27 -2.23 2.19 -2.14 2.12 -2.03 1.89 1.73 1.69 1.56 1.52 -1.43 1.36 1.18 1.14 -1.12 -1.11 -1.11 1.08 1.05 1.04</array>
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                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">S S S S S S S S S S S S S S S P:x S S S P:x S S S P:x S P:y S P:x P:y P:y S S P:y S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 12.567 11.972 -6.661 12.567 -6.661 11.972 10.544 10.544 10.544 -5.593 -6.661 11.972 10.544 -5.593 -5.593 11.972 12.567 12.567 -5.593 -6.661 -6.661</array>
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                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.052</scalar>
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                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">491</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 2 1 1 2</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 S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 12.567 -6.661 -6.661 -6.661 -6.661 -4.834 12.567 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 10.544</array>
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                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
