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3,67.3,68.3,69.3,70.3,71.3,72.3,73.3,74.3,75.3,76.3,77.3,78.3,79.3,80.3,81.3,82.3,83.3,84.3,85.3,86.3,87.3,88.3,89.3,90.3,91.3,92.3,93.3,94.3,95.3,96.3,97.3,98.3,99.3,100.3,101.3,102.3,103.3,104.3,105.3,106.3,107.3,108.3,109.3,110.3,111.3,112.3,113.3,114.3,115.3,116.3,117.3,118.3,119.3,120.3,121.3,122.3,123.3,124.3;12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.2</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">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">5412.09819891</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">18473.38467241</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="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="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="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="448" startLine="446">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="452" startLine="450">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="473" startLine="454">
                     <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 2.265956665574212 -12.71552363447246 6.428989721596146 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.583629429883288 -12.28359543214212 2.357863643667682 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.932046889808141 -7.908774152153035 2.881435644107865 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.82194111514556 -9.855367648026041 4.63122058008081 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.482801832812203 -10.69629735786489 5.708291313256591 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 3.206785005636652 -10.4455055247273 3.41715660534998 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.533794115081771 -12.08310719787845 5.579785700532106 adf.R=2.00</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">        N -1.657166593496696 0.1690205760354196 5.236753247125434 adf.R=1.83</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">        H -1.631055429682528 9.551081988140961 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.28259317722001 4.967649389033089 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.318436549159452 -14.7475895671295 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.310112999161072 0.04479793999128046 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.687838498892909 0.04697621999085647 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.005746049025673 -1.257455779755247 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.294902989164033 -0.02730441999468542 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.861181069443095 -0.02509588999511529 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.570337619305064 1.238553809758926 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.154613819580622 -1.255316879755663 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 -4.276345949167644 2.472005729518845 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.707746448889035 2.475463269518172 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.97516429708521 3.763317239267502 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.7542841098531847 -11.08109381784316 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.420777158750249 1.245545909757565 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.559585609307157 3.707715299278324 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.06748205998686517 -9.872768198078347 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -16.06722908687265 3.771029249266001 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.269586039168961 4.930039749040409 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.703989848889766 4.934264379039586 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -16.10506804686528 1.326989499741713 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.037235599798111 -4.946357049037233 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.420071588750386 3.713575219277183 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.550540759308916 6.166240578799792 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.222495338399559 -0.01027152999800073 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.031592029799209 -2.534179349506743 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.257013829171408 7.398190708560003 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.703980348889767 7.402324198559199 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.7462769398547434 -8.630446628320154 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05884436998854643 -7.409301128557841 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.416500898751082 6.173051558798467 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.519244319315008 8.594632568327127 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.033062139798923 -7.410846318557541 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.024422049800605 -9.875457588077824 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.134416678611345 -2.474265429518405 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.456805728743237 -3.712291859277433 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.256564408392927 -12.32553824760094 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.15730515860689 -7.394142648560791 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.435852708747315 8.601889268325712 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.039136679019173 -11.07696713784396 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.01328532999741412 2.458732399521428 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.41162190972524 2.470832869519073 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.32975364915725 -9.848741988083026 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.11912286958753 1.235630929759495 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.728687199858167 3.690481329281678 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.316248369159878 -4.942244109038033 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.02211563999569537 4.919682869042425 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.407856009725972 4.924703509041446 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.124001889586581 3.704677099278916 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.7424844298554816 6.155799468801825 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.04189456999184556 7.397650058560109 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.409800069725594 7.394031548560814 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.119852649587388 6.164776648800077 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.7739092298493649 8.592534208327535 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.13103907763879 6.184881418796164 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 2.898031399435922 -9.851832528082422 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 5.014731329023924 -3.710677519277747 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.302766989162502 -2.485764199516167 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.870155659441348 -2.484987569516317 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.177420299576183 -3.717715399276377 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 6.063222188819844 3.711019759277681 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.87382492905135 5.778440668875274 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 7.008193388635913 2.087787549593629 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.943332559232463 7.411116388557487 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 7.024428438632754 -14.45794773718588 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.860955089053855 -15.695493876945 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.2215922599568689 -14.47083228718337 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.390058149534795 -15.70016787694409 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.10296335355152 5.546049761406368 4.440594690293254 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.04990388849366 5.201636049658428 5.423976172588431 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -11.38676795749959 5.573994241661783 5.295058543647402 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -11.80408418042689 6.303542810767668 4.179407515921906 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.87456617595555 6.650490800621981 3.198378332985526 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.538160682926877 6.267178350870154 3.317052351818532 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -9.734377143233925 4.6245166324281 6.29553891124434 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.10314521298862 5.29719260741438 6.071832882948285 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.84694275781203 6.607229873338698 4.076470743064881 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -11.19589330554455 7.249023713462359 2.349087266467476 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -8.8138426886281 6.566684836333377 2.557966374194388 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -7.261842151268977 4.581982454834885 2.612626944922379 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.681305538780795 5.194317240886777 4.644394859737822 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.12205407892881 5.334741057245652 5.92640621161255 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.810608410036896 4.963825477657897 6.181712532956131 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.989253710973056 4.428847595537794 5.171350221040599 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.530688293051829 4.338033194171395 3.87284598889741 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.851930765207688 4.713203761910599 3.615728945735584 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -7.720140277287706 5.766516545207317 6.730874427880213 adf.R=1.30</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.285178193380846 3.15857925770551 7.422137431177328 adf.R=1.30</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         262 267 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         263 269 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         269 270 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         270 275 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         275 277 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         277 278 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         277 280 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="a266 a262" order="S"/>
                  <bond atomRefs2="a267 a262" order="S"/>
                  <bond atomRefs2="a269 a263" order="S"/>
                  <bond atomRefs2="a270 a269" order="S"/>
                  <bond atomRefs2="a275 a270" order="S"/>
                  <bond atomRefs2="a277 a275" order="S"/>
                  <bond atomRefs2="a278 a277" order="S"/>
                  <bond atomRefs2="a280 a277" 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>14408.74049000</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>93.54584600</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>14687.08618903</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 C C C C C H C N C H C C C C C C C C C C C C C C 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 H C C H C H C C H H H H H H H H H H H H H H H H C C H C C H C H C H C 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 C C N C C C N Cu C H C C H H H H H H 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 C H H H C C C H C C H C C H C H H C C C C H C C</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="281">-0.05224401 -0.09181864 -0.07852023 -0.00022768 0.04776536 -0.00028715 0.04536653 0.05425054 -0.04411845 0.06130939 -0.34370174 0.06126632 -0.05427608 -0.00450248 -0.00685496 -0.00757213 -0.00309611 -0.00276813 -0.00175853 -0.00462118 -0.00519331 -0.00100425 0.00472338 0.00438593 0.00127500 0.06319481 0.00020305 -0.00203013 -0.04434453 -0.00039861 0.06076313 0.06631970 0.06493811 0.00018314 0.00450619 0.00270101 0.00085722 0.00400124 0.06172221 -0.00586561 -0.00575354 0.05778971 0.00144248 -0.00167455 -0.00812297 0.05653795 -0.04393624 -0.00533258 -0.00358226 -0.04423907 -0.04314217 -0.00252452 -0.00669969 -0.04184195 -0.04835854 -0.00334203 -0.00334705 0.00370222 0.05853716 -0.00461703 0.06179177 -0.04322428 -0.04415077 0.05916413 0.00052401 -0.04423315 0.05688893 0.06248007 -0.00535543 0.00810262 0.00153488 -0.00024234 0.00227089 0.00218687 -0.00544414 0.00445725 0.00284294 -0.00569661 -0.00113228 -0.00102109 -0.00130266 -0.00425164 0.05903135 -0.00173951 0.00512538 0.00125407 -0.00364442 -0.00786863 0.00132658 0.00063423 -0.00608143 -0.04481044 -0.04521000 -0.04613763 -0.04667720 -0.04423612 -0.04468137 -0.04453597 -0.04460458 0.00077473 0.04850627 0.05532531 0.05463210 0.05194216 0.04565453 -0.05868457 -0.05247139 -0.05675746 -0.09095499 -0.08569052 -0.08578626 -0.00314704 0.05105235 0.04918578 0.00202464 0.04773423 0.04746192 -0.05700480 -0.05760507 -0.06699527 -0.07537738 -0.00908230 0.03642654 -0.00041358 0.05541423 0.00150926 0.04052928 -0.07330187 0.11655546 -0.05850098 0.11209346 0.20277165 -0.08416074 0.20597724 -0.09856729 0.21165446 0.21319838 -0.07566733 -0.07010444 -0.07695365 -0.07427575 -0.07012925 -0.08052722 -0.08822117 -0.07544785 -0.09607468 -0.09100025 -0.10062337 -0.09835015 -0.08534898 -0.07455428 -0.10287548 -0.07020952 0.05208181 0.05039345 -0.07741625 0.04850912 0.04764573 -0.05609792 0.05027776 -0.05805954 0.04856200 -0.07116230 -0.00378937 -0.05733490 0.05014237 0.00129321 0.00115796 0.03586017 0.11131734 0.03480823 0.11709737 -0.01453012 -0.07170188 0.20495740 -0.09355370 0.19904814 -0.06809947 -0.08526370 0.21332504 0.21050063 0.00000764 -0.09287013 -0.09603044 -0.07593081 -0.09697942 -0.10017086 -0.09853099 -0.07249747 -0.06896776 0.00058336 0.06555127 -0.32473024 0.10737858 -0.03578744 0.10601767 -0.34560462 0.75827343 0.21159049 -0.06428198 0.21044492 0.00226982 -0.06049209 -0.05820851 -0.08030864 -0.06407945 -0.06519047 -0.05848289 0.06067887 0.00201622 0.05823884 -0.00024638 0.00091958 0.06472979 -0.00326868 -0.04313553 -0.04271929 0.05803581 0.00365193 -0.04223926 0.00022952 -0.00500599 -0.00234942 0.00030755 -0.04366168 -0.00409070 0.06091525 -0.00841514 -0.04452002 0.00219554 0.05801792 -0.04318749 0.05806770 0.06854900 0.05962268 0.06474544 -0.00703126 -0.04438858 -0.00481661 -0.00612420 -0.01137284 -0.04235342 -0.04277313 -0.00123388 0.06073441 0.06117758 -0.00394419 -0.00497923 -0.04399444 0.06758511 0.05897379 -0.00745666 -0.04496639 -0.00613869 -0.04688406 -0.04341159 0.12385974 0.25317015 -0.04545638 -0.02119179 -0.05042528 -0.00142361 0.05832095 0.06223480 -0.04455714 0.05994935 -0.00444753 -0.04659300 0.00494488 0.06152337 -0.04474220 0.06067205 -0.04333590 -0.04423219 0.01179896 0.05839934 0.00958933 0.05535060 -0.04407768 0.00289996 0.05522688</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">-1865.079765</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1642.882438</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">120.294800</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1863.797957</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.532764</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-14.737778</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1981.971035</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 C C C C C H C N C H C C C C C C C C C C C C C C 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 H C C H C H C C H H H H H H H H H H H H H H H H C C H C C H C H C H C 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 C C N C C C N Cu C H C C H H H H H H 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 C H H H C C C H C C H C C H C H H C C C C H C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="281">0.04292480 0.15375123 0.12083870 -0.09147144 -0.04383246 -0.06520055 -0.07038941 -0.03603716 0.08091518 -0.00649395 -0.63689179 -0.00172130 0.15151053 -0.05697194 -0.01171449 -0.01317734 -0.06236192 -0.02157877 -0.02139638 -0.00493788 -0.00404967 -0.03474697 -0.07370911 -0.07951466 -0.02245165 -0.00510227 -0.08084737 -0.01060115 0.08007722 -0.06640523 -0.01161866 -0.01953978 -0.00567002 -0.02111869 -0.02773715 -0.02252648 -0.08619047 -0.02426264 -0.01118674 -0.02432717 -0.01670581 0.01749219 -0.06258502 -0.05738037 -0.02194730 0.00598379 0.06770493 -0.01615008 -0.02063100 0.05812769 0.06655177 -0.02471592 -0.01404060 0.05378242 0.09551640 -0.05570210 -0.05558213 -0.06121154 -0.00299881 -0.01316002 -0.00522703 0.07031303 0.06824780 0.00927785 -0.05466059 0.05997806 0.00183946 -0.00495315 -0.01773236 -0.01829922 -0.02775794 -0.02258951 -0.06054983 -0.01712185 -0.00196244 -0.02205687 -0.02655983 -0.01807272 -0.02529248 -0.05949744 -0.05910906 -0.01848811 -0.02550242 -0.01619124 -0.08423447 -0.02288756 -0.01414079 -0.01953140 -0.01513522 -0.01894792 -0.02511313 0.07807842 0.07855826 0.08615233 0.08432541 0.06034538 0.06221876 0.05996945 0.06229335 -0.09087795 -0.04341630 -0.03438332 -0.04893720 -0.05150678 -0.06638531 0.06959627 0.04240745 0.04014009 0.13522369 0.12628715 0.14298629 -0.10177414 -0.02215304 -0.01739715 -0.11251567 -0.07122215 -0.04569817 0.06767135 0.06905342 0.09989443 0.09752286 -0.10493619 -0.05000295 -0.04918507 0.16166859 -0.01910901 -0.03579906 0.10263282 -0.30678206 0.07037836 -0.35911986 -0.15573960 0.18620091 -0.11361924 0.22176180 -0.08117459 -0.05247714 0.07991957 0.02945178 0.03375267 0.03317418 0.05352764 0.07879946 0.09807705 0.04732230 0.09684250 0.08247402 0.08857169 0.17364943 0.13244557 0.05550972 0.13365272 0.04028828 -0.05613369 -0.05446320 0.03425701 -0.02566400 -0.04779894 0.03747619 -0.02322396 0.06577650 -0.04630943 0.09037191 -0.10021494 0.06643041 0.15034348 -0.02757221 -0.03259579 -0.03690476 -0.33387832 -0.03639210 -0.34058165 -0.07379227 0.09301926 -0.09326330 0.20322036 -0.13185708 0.09832276 0.19784813 -0.07463793 -0.09004942 -0.10191443 0.09744480 0.08648591 0.04641927 0.11646564 0.11394040 0.09545628 0.03248061 0.04807566 -0.03781568 -0.03031920 -0.67207389 0.16197224 -0.07108363 0.15007508 -0.70957424 0.44371150 -0.11044418 0.10435054 -0.10415447 -0.03519787 0.07751347 0.03348746 0.06892541 0.10540993 0.08747136 0.03393581 -0.00724966 -0.07911507 -0.02651349 -0.06087609 -0.05689293 0.00180084 -0.05690840 0.08224540 0.06855269 0.00322032 -0.06015580 0.04317272 -0.05421255 -0.02072943 -0.02193044 -0.05530928 0.05874661 -0.03390526 -0.00509764 -0.01656672 0.07985723 -0.06263809 -0.01211301 0.06858926 -0.03134355 -0.00493952 -0.00811251 -0.01227139 -0.01893278 0.08025088 -0.00277806 -0.05871277 -0.02180138 0.05775884 0.06880689 -0.06515783 -0.01559256 -0.00916924 -0.00688249 -0.02749531 0.06825388 -0.00395211 -0.01066858 -0.00360306 0.08799868 -0.01025805 0.08587432 0.05023453 0.52274316 -0.18744390 0.16883899 0.11717242 0.15804655 -0.05727343 -0.00393147 -0.00020180 0.05950840 -0.00517899 -0.02245953 0.08475369 -0.05026207 -0.01632733 0.07869990 -0.00479763 0.05878863 0.07920411 -0.07004514 -0.02065380 -0.05395547 -0.03101423 0.08027962 -0.02803488 0.00405075</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.62553125 0.70616847 0.73035100</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.015917</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">123.61075391 -2.42933794 -11.68728997 75.13141509 6.56452058 -198.74216900</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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                                dictRef="cc:mo.energy"
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                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
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                               dictRef="cc:energy"
                               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">-23.423</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">30.50 27.34 10.72 9.93 8.65 7.65 2.00 1.98 1.94 1.88 1.77 1.64 -1.44 -1.42 -1.38 -1.26</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 P:y S S S S P:x P:x P:y 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 -7.381 -14.091 -14.091 -14.091 -14.091 -7.381 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 1.00 2.00 2.00 2.00 2.00 1.00 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 N C-1 C-1 C-1 C-1 N 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">-23.288</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="38">5.18 4.65 4.32 4.25 4.13 3.64 3.29 3.25 2.75 2.64 2.53 2.41 2.23 2.22 2.21 2.11 1.97 1.97 1.96 1.93 1.92 1.80 1.68 1.68 1.62 1.59 1.57 1.54 1.54 1.52 1.43 1.39 1.32 1.27 1.21 1.06 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">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="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>
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                               dictRef="cc:energy"
                               size="38"
                               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</array>
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</module>
