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</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/g16/l1.exe "/das/ab-db/new_set/rifamycins/rifabutin_+1/chgs/Gau-622602.inp" -scrdir="/das/ab-db/new_set/rifamycins/rifabutin_+1/chgs/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=54Gb</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,32=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=24,28=1,33=2,42=6,50=1/1,2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">partial charges</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Stoichiometry    C46H63N4O11(1+)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Framework group  C1[X(C46H63N4O11)]</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Deg. of freedom   366</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Full point group                 C1      NOp   1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Largest Abelian subgroup         C1      NOp   1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Largest concise Abelian subgroup C1      NOp   1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1230</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1230</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">2149</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1230</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">9900.6248755180</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">124</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="3.656603" y3="-2.345956" z3="-3.153356">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="2.532942" y3="-0.752846" z3="0.650108">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="6.611796" y3="0.096283" z3="0.667027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-4.874587" y3="-3.010778" z3="-1.101737">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.088626" y3="-2.944109" z3="-2.478787">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.011978" y3="-2.044739" z3="4.493733">
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                              </property>
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                           <atom elementType="O" id="a10" x3="4.245842" y3="-0.260573" z3="-3.827164">
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                              </property>
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                           <atom elementType="O" id="a11" x3="1.060982" y3="0.413672" z3="2.725208">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0386374 0.0302365 0.0299544</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
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                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2837.12852822</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  6 13:06:51 2026</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <module cmlx:templateRef="coeff">
                           <list cmlx:templateRef="serial">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="10">223 224 225 226 227 228 229 230 231 232</array>
                           </list>
                           <list cmlx:templateRef="occupation">
                              <array dataType="xsd:string" delimiter="|" dictRef="cc:occupation" size="10">O|O|O|O|O|V|V|V|V|V</array>
                           </list>
                           <list cmlx:templateRef="eigenvalues">
                              <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.30375 -0.29280 -0.29042 -0.28540 -0.27759 -0.17939 -0.14548 -0.11168 -0.08631 -0.08568</array>
                           </list>
                           <list cmlx:templateRef="row">
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                                 <array dataType="xsd:double" dictRef="x:floatArr" size="10">-0.00416 0.00025 -0.00116 0.00006 0.00013 -0.00001 0.00015 -0.00054 -0.00012 0.00011</array>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                                 <array cmlx:idx="4" dataType="xsd:double" dictRef="x:floatArr" size="5">0.01484 0.02506 0.01350 -0.00427 -0.00763</array>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                                 <array cmlx:idx="5" dataType="xsd:double" dictRef="x:floatArr" size="5">0.02147 -0.00238 0.02735 0.01459 0.01771</array>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                                 <array cmlx:idx="6" dataType="xsd:double" dictRef="x:floatArr" size="5">0.02312 0.00711 0.00596 -0.00500 -0.00715</array>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                                 <array cmlx:idx="7" dataType="xsd:double" dictRef="x:floatArr" size="5">0.05886 -0.02782 0.03385 0.01204 0.01235</array>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                                 <array cmlx:idx="8" dataType="xsd:double" dictRef="x:floatArr" size="5">0.00896 0.01965 0.00654 -0.00467 -0.00712</array>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                                 <array cmlx:idx="9" dataType="xsd:double" dictRef="x:floatArr" size="5">0.01854 0.00157 0.02545 0.01130 0.01349</array>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
                                 <array cmlx:idx="10" dataType="xsd:double" dictRef="x:floatArr" size="5">0.00126 -0.00150 0.00102 0.00092 0.00127</array>
                              </list>
                           </list>
                        </module>
                        <module cmlx:templateRef="coeff">
                           <list cmlx:templateRef="row">
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                              </list>
                           </list>
                        </module>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="9">1   O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="9">1.99225 0.89356 1.01333 1.02111 0.88845 1.01302 0.60793 0.58319 0.45963</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="124">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="124">O O O O O O O O O O O N H N N N 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 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="124">-0.481049 -0.592814 -0.548305 -0.536316 -0.501685 -0.494775 -0.569476 -0.590164 -0.477621 -0.486064 -0.549614 -0.465683 0.323190 -0.500626 -0.511142 -0.609733 0.202819 -0.191998 -0.187936 -0.079316 -0.093035 -0.109881 0.183599 0.179986 -0.097542 -0.102255 -0.048544 0.236365 0.164143 0.325756 0.046844 -0.109703 -0.315683 0.157612 -0.121248 -0.319380 0.210426 0.056784 0.042680 -0.327761 0.286576 0.269078 0.428178 0.385209 -0.319662 -0.334351 0.220383 0.104072 -0.117730 -0.334111 -0.038415 -0.326418 0.143775 0.610231 -0.428482 -0.085407 0.576508 -0.076804 0.069078 -0.392173 -0.107246 -0.406565 0.152635 0.137671 0.134514 0.180174 0.152567 0.188545 0.203839 0.160831 0.094297 0.092030 0.126028 0.132197 0.128902 0.145085 0.165010 0.075971 0.128964 0.102584 0.111492 0.113591 0.109769 0.089395 0.106443 0.095919 0.086253 0.109108 0.096647 0.124099 0.339785 0.139896 0.123043 0.125364 0.126401 0.096091 0.152164 0.093252 0.117265 0.109178 0.099634 0.092775 0.310008 0.279234 0.144867 0.137726 0.123106 0.112061 0.147781 0.135156 0.173752 0.108365 0.360848 0.098603 0.107883 0.108772 0.350050 0.141605 0.138875 0.142846 0.098294 0.129527 0.124076 0.130583</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">223 224 225 226 227 228 229 230 231 232</array>
                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                        <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.303751 -0.292802 -0.290416 -0.285396 -0.277588 -0.179389 -0.145475 -0.111678 -0.086305 -0.085678</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.921711 2.004405 1.936745 1.742935 1.483300 1.702882 1.849401 1.581254 1.460108 1.421956</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.810953084569D+03</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-13.1626 11.1771 2.3002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">17.4204</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-268.1609 -211.5974 -301.2139</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.1930 7.0829 -40.3248</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.8369 48.7267 -40.8898 -11.1930 7.0829 -40.3248</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-41.9509 471.8324 37.9226 -375.1479 5.5044 78.8052 -37.2417 -68.8425 -123.5837 173.1633</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23423.3260 -13354.9918 -15140.3036 660.5020 177.9308 -811.5911 -1641.9492 46.3316 -325.1159 -5836.4702 -6465.6061 -4849.5352 -252.7369 -179.0077 -114.6856</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1003">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="227">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-PRIDE</scalar>
                           <formula concise="C 46.0 H 63.0 N 4.0 O 11.0" formalCharge="0">
                              <atomArray count="46.0 63.0 4.0 11.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">SGERVASONI</scalar>
                           <scalar dataType="xsd:date">2026-03-06T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">partial charges</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">1</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevA.03</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-2837.1285282</scalar>
                           <scalar dataType="xsd:string">RMSD=4.373e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=3.5591094,-4.0908967,-4.1917661</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-6.3165888,-22.7870228,29.1036117,-9.2909003,-31.3975454,-18.8646486</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C46H63N4O11)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
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