<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">STABLE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
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                     <array dataType="xsd:string" dictRef="o:primitive" size="6">17s11p7d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s1p 14s9p3d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">10s6p4d1f 8s4p2d1f 6s3p2d1f 6s3p2d1f 3s1p 8s4p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
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                     <array dataType="xsd:string" dictRef="cc:elementType" size="111">Fe P P P N C C H C H C C H C C H H H C C H C H C C H C C H H H C C H C H C C H C C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C N C H H H Cl</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="111">1 2 2 2 3 4 4 5 4 5 4 4 5 4 4 5 5 5 4 4 5 4 5 4 4 5 4 4 5 5 5 4 4 5 4 5 4 4 5 4 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 3 4 5 5 5 6</array>
                  </list>
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                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a65 a71" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a80" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a85 a91" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a91 a94" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
                  <bond atomRefs2="a95 a101" order="S"/>
                  <bond atomRefs2="a95 a96" order="S"/>
                  <bond atomRefs2="a95 a97" order="S"/>
                  <bond atomRefs2="a97 a99" order="S"/>
                  <bond atomRefs2="a97 a100" order="S"/>
                  <bond atomRefs2="a97 a98" order="S"/>
                  <bond atomRefs2="a101 a104" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
                  <bond atomRefs2="a101 a103" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
                  <bond atomRefs2="a105 a107" order="S"/>
                  <bond atomRefs2="a107 a110" order="S"/>
                  <bond atomRefs2="a107 a109" order="S"/>
                  <bond atomRefs2="a107 a108" order="S"/>
               </bondArray>
               <formula concise="C41H63ClFeN2P3">
                  <atomArray count="41 63 1 1 2 3" elementType="C H Cl Fe N P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">704.6713830000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C39H60NP3.C2H3N.Cl.Fe/c1-25(2)41(26(3)4)37-22-31(13)16-19-34(37)40(35-20-17-32(14)23-38(35)42(27(5)6)28(7)8)36-21-18-33(15)24-39(36)43(29(9)10)30(11)12;1-2-3;;/h16-30H,1-15H3;1H3;;/rC39H60NP3.C2H3FeN.Cl/c1-25(2)41(26(3)4)37-22-31(13)16-19-34(37)40(35-20-17-32(14)23-38(35)42(27(5)6)28(7)8)36-21-18-33(15)24-39(36)43(29(9)10)30(11)12;1-2-4-3;/h16-30H,1-15H3;1H3;">
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Hartree-Fock(GTOs)</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4433</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Relativistic Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Scalar relativistic method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Douglas-Kroll-Hess</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Order of DKH procedure    Order</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mode of DKH-treatment</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">V=V(e,N)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Speed of light used       Velit</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">137.035989</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cutoff-constant           Eps</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1e-10</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">mab18+NCMe+Cl-dlpno</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">410</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1957</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9375.7407156310 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-10 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-11 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-03 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.793e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.500 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.714 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.236 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">5</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">DLPNO-CCSD(T) DKH2 DKH-def2-TZVP def2-tzvp/c CPCM(acetonitrile) RIJCOSX noautostart</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs=24 end</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%maxcore 6000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 300</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">autotrahiter 100</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
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                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a80" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a85 a91" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a91 a94" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
                  <bond atomRefs2="a95 a101" order="S"/>
                  <bond atomRefs2="a95 a96" order="S"/>
                  <bond atomRefs2="a95 a97" order="S"/>
                  <bond atomRefs2="a97 a99" order="S"/>
                  <bond atomRefs2="a97 a100" order="S"/>
                  <bond atomRefs2="a97 a98" order="S"/>
                  <bond atomRefs2="a101 a104" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
                  <bond atomRefs2="a101 a103" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
                  <bond atomRefs2="a105 a107" order="S"/>
                  <bond atomRefs2="a107 a110" order="S"/>
                  <bond atomRefs2="a107 a109" order="S"/>
                  <bond atomRefs2="a107 a108" order="S"/>
               </bondArray>
               <formula concise="C41H63ClFeN2P3">
                  <atomArray count="41 63 1 1 2 3" elementType="C H Cl Fe N P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">704.6713830000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C39H60NP3.C2H3N.Cl.Fe/c1-25(2)41(26(3)4)37-22-31(13)16-19-34(37)40(35-20-17-32(14)23-38(35)42(27(5)6)28(7)8)36-21-18-33(15)24-39(36)43(29(9)10)30(11)12;1-2-3;;/h16-30H,1-15H3;1H3;;/rC39H60NP3.C2H3FeN.Cl/c1-25(2)41(26(3)4)37-22-31(13)16-19-34(37)40(35-20-17-32(14)23-38(35)42(27(5)6)28(7)8)36-21-18-33(15)24-39(36)43(29(9)10)30(11)12;1-2-4-3;/h16-30H,1-15H3;1H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:47,51,57,61,67,71,77,81,87,91,97,101,15,28,41,9,22,35,7,20,33,12,25,38,45,55,65,75,85,95,11,24,37,6,19,32,14,27,40,5,2,3,4;107,105,106;111;1/E:(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)(41,42,43);;;/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3;2.2,3.1;;/rA:111nFePPPNC3C3HC3HC3C3HC3CHHHC3C3HC3HC3C3HC3CHHHC3C3HC3HC3C3HC3CHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHC2N2CHHHCl0/rB:;;;;s5;s6;s7;s7;s9;s9;s11;s12;s2s6s12;s11;s15;s15;s15;s5;s19;s20;s20;s22;s22;s24;s25;s3s19s25;s24;s28;s28;s28;s5;s32;s33;s33;s35;s35;s37;s38;s4s32s38;s37;s41;s41;s41;s2;s45;s45;s47;s47;s47;s45;s51;s51;s51;s2;s55;s55;s57;s57;s57;s55;s61;s61;s61;s3;s65;s65;s67;s67;s67;s65;s71;s71;s71;s3;s75;s75;s77;s77;s77;s75;s81;s81;s81;s4;s85;s85;s87;s87;s87;s85;s91;s91;s91;s4;s95;s95;s97;s97;s97;s95;s101;s101;s101;;s1s105;s105;s107;s107;s107;;/rC:-.2984,1.4266,2.6661;-1.0737,-.7925,1.9417;-1.9415,3.1656,2.1502;1.8928,2.1387,1.8075;-.4968,1.5303,.0354;.0823,.2844,-.3848;.8733,.2247,-1.5343;1.0608,1.1312,-2.1067;1.4226,-.9819,-1.9549;2.0416,-1.0013,-2.8525;1.1773,-2.1675,-1.2546;.3736,-2.0949,-.1126;.1807,-3.0167,.4346;-.1647,-.8899,.3509;1.7771,-3.4734,-1.6892;1.9686,-3.4852,-2.7697;1.1202,-4.3172,-1.4415;2.7389,-3.6474,-1.1826;-1.9126,1.6393,-.1944;-2.5073,.9721,-1.2676;-1.8976,.3462,-1.9169;-3.8706,1.0969,-1.5079;-4.3159,.5567,-2.3441;-4.6729,1.9137,-.7019;-4.0617,2.5846,.3618;-4.6861,3.21,.9988;-2.6972,2.4507,.6443;-6.1437,2.0544,-.9683;-6.3252,2.453,-1.9768;-6.6191,2.7281,-.2449;-6.6493,1.0798,-.9109;.2371,2.6993,-.3713;-.2152,3.4769,-1.4414;-1.1167,3.184,-1.9762;.4602,4.633,-1.8135;.0792,5.2287,-2.6435;1.6152,5.0403,-1.1354;2.0664,4.2428,-.0805;2.9552,4.567,.4544;1.4003,3.078,.3196;2.3486,6.2885,-1.5328;3.1212,6.5491,-.7989;1.6608,7.14,-1.6276;2.8402,6.1593,-2.5086;-.4071,-2.2322,2.9197;-.5531,-3.1361,2.3107;1.085,-2.0099,3.153;1.2482,-1.1262,3.7863;1.6509,-1.8797,2.2231;1.5071,-2.8765,3.6819;-1.12,-2.4344,4.2567;-.5158,-3.1141,4.8752;-2.1067,-2.8916,4.1422;-1.2561,-1.5033,4.8228;-2.8636,-1.1142,1.4948;-3.1798,-.1463,1.0841;-3.0092,-2.1747,.4089;-2.6182,-3.1478,.7405;-2.4964,-1.8955,-.5197;-4.0765,-2.3065,.1763;-3.7587,-1.4325,2.6933;-4.7995,-1.207,2.4199;-3.5217,-.8662,3.6026;-3.7139,-2.5002,2.9424;-3.3571,3.3804,3.332;-4.1053,4.0038,2.8211;-3.9719,2.026,3.6691;-3.3091,1.428,4.3098;-4.2243,1.4389,2.7779;-4.8998,2.1811,4.239;-2.9179,4.1068,4.6036;-3.7275,4.0472,5.3453;-2.7119,5.1685,4.4294;-2.0247,3.6489,5.0515;-1.355,4.863,1.6483;-.717,4.6421,.7837;-2.4876,5.7682,1.179;-3.1669,6.0343,2.0009;-3.0773,5.3044,.3766;-2.0644,6.7033,.7833;-.478,5.5215,2.7117;.1151,6.3215,2.2463;.2201,4.8132,3.176;-1.0733,5.9753,3.5126;2.8446,3.3644,2.853;2.2943,4.2991,2.6673;4.313,3.5995,2.4987;4.6764,4.4562,3.0848;4.485,3.8295,1.4418;4.9394,2.7387,2.7596;2.6935,3.0281,4.3367;3.1118,2.0422,4.5807;1.6438,3.0432,4.6509;3.2336,3.7767,4.9343;3.0244,.7667,1.2269;2.3109,.0207,.8502;3.9448,1.1471,.0734;4.7072,1.8766,.3724;3.3857,1.5611,-.7753;4.4655,.2444,-.2793;3.7752,.1352,2.3985;4.1925,-.8303,2.0789;3.1252,-.0541,3.2616;4.6113,.7589,2.7361;-.257,1.1948,5.8444;-.2555,1.3198,4.6953;-.2874,1.0189,7.2709;-.1761,1.9891,7.7725;.5235,.3461,7.5798;-1.2739,.5668,7.4978;-3.3017,-.3107,6.5957;/R:/0/N:47,51,57,61,67,71,77,81,87,91,97,101,15,28,41,9,22,35,7,20,33,12,25,38,45,55,65,75,85,95,11,24,37,6,19,32,14,27,40,5,2,3,4;107,105,1,106;111/E:(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)(41,42,43);;/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3;2.2,3.1,4.2;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="6">Fe P N C H Cl</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="6"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200 2.1000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5439</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6127.2838</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2582.7133</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  2.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-4456.34027303</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">9375.74071563</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-13832.08098866</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-24774.52411891</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">10942.44313025</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.12707288</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8992.91902615</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">4536.57875311</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">1.98231300</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">7.413159</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">1.413159</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1957">0 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 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102.3842 102.4198 102.5654 102.5703 102.6596 102.6699 102.8192 103.0444 103.0845 103.1377 103.1994 103.3022 103.3580 103.4122 103.5052 103.5575 103.6308 103.7584 103.8171 103.9291 103.9732 104.0903 104.1490 104.1740 104.2968 104.4069 104.4248 104.5170 104.6306 104.6539 104.7617 104.8402 104.9101 105.0794 105.0998 105.1540 105.2788 105.3284 105.3504 105.5090 105.5457 105.6180 105.6449 105.8176 105.8742 105.9770 106.0849 106.2414 106.2867 106.4348 106.5837 106.5980 106.6608 106.8046 106.9320 106.9698 107.0800 107.1625 107.2921 107.3858 107.4389 107.4738 107.5625 107.6775 107.7096 107.8442 107.9166 107.9246 107.9632 108.0326 108.1575 108.1647 108.2350 108.4613 108.5601 108.5731 108.6537 108.7228 108.8104 108.8987 108.9309 108.9514 109.0979 109.1613 109.2984 109.3663 109.4129 109.4825 109.5413 109.5866 109.7878 109.8110 109.8580 109.9933 110.0932 110.1669 110.2056 110.3139 110.4250 110.5815 110.6263 110.7950 110.9997 111.1456 111.2023 111.3356 111.3927 111.5537 111.6999 111.8813 112.0408 112.1899 112.2354 112.2920 112.5115 112.6463 112.6596 112.8783 113.0426 113.1382 113.2721 113.5360 113.6937 113.9049 114.0503 114.1079 114.2956 114.5555 114.5828 114.8920 115.0112 115.3495 115.3722 115.6204 115.7239 115.9783 116.1991 116.2562 116.3640 116.4091 116.5598 116.6085 116.8114 116.9419 116.9864 117.0686 117.1769 117.2928 117.4524 117.4951 117.6326 117.9259 118.1522 118.3922 118.5823 118.7075 118.9254 118.9836 119.0768 119.1368 119.2073 119.3141 119.4149 119.6439 119.7834 119.8100 119.9413 120.1702 120.2650 120.3486 120.4066 120.5200 120.5937 120.8330 120.9129 120.9536 121.0088 121.0501 121.2010 121.3245 121.3657 121.4665 121.4958 121.6882 121.7733 121.7857 121.9269 122.0420 122.1548 122.2733 122.3550 122.4043 122.6150 122.7753 122.9495 123.0649 123.2785 123.3801 123.5240 123.5623 123.8909 123.9520 123.9947 124.1883 124.3112 124.4405 124.6241 124.7035 124.8011 124.9570 125.1479 125.3384 125.3921 125.5712 125.6281 125.7980 125.9784 126.0896 126.1576 126.2741 126.7168 126.8216 127.0205 127.2423 127.4390 127.5569 127.6439 127.7028 127.8853 128.2605 128.6136 128.7211 128.7823 128.8788 129.0387 129.1453 129.2081 129.4129 129.4553 129.5306 129.6188 129.6856 129.8755 129.9112 130.0132 130.0724 130.1300 130.1622 130.2217 130.3871 130.5200 130.6434 130.6912 130.7883 130.9039 131.0328 131.0794 131.1785 131.2647 131.4378 131.5178 131.5451 131.6409 131.6599 131.7144 131.7721 131.8552 132.0793 132.1771 132.2753 132.5028 132.5211 132.7464 132.8421 132.9383 133.2180 133.7317 133.8782 134.0957 134.2138 134.3205 134.5611 134.6536 134.7736 134.9027 135.0972 135.3719 135.4532 135.5547 135.5874 135.6771 135.9047 136.0367 136.2811 136.4404 136.4924 136.6859 136.7169 136.9458 137.1019 137.2922 137.4198 137.5809 137.7483 138.1293 138.2608 138.4599 139.1061 139.2926 139.3496 139.7132 139.7911 140.0338 140.5556 140.7614 141.3245 141.4462 141.8694 141.9438 142.0514 142.2623 142.6581 142.7999 142.9513 143.4447 143.6633 143.9951 144.0614 144.2875 144.3380 144.5761 144.5866 144.8888 145.1949 145.5646 145.7323 145.8929 146.5812 146.7253 147.1055 147.5342 149.0749 149.2513 149.5164 150.0180 150.1485 150.3072 150.7933 150.9794 151.2953 153.0700 153.6259 153.7399 155.1931 155.3729 155.5455 155.9634 157.8044 158.0055 158.0971 159.5504 160.1429 160.2539 160.6483 160.8524 161.2126 162.8183 162.9891 165.0001 166.2019 166.8721 168.3165 168.4470 169.3383 169.5677 171.5437 173.0129 174.8141 175.5840 178.3712 179.7556 221.3598 221.6408 223.3160 226.8999 227.2892 227.6577 228.9228 229.5863 230.0662 231.1115 231.3541 231.4843 231.7838 231.8524 232.0084 232.3136 232.4846 232.5274 232.7149 235.1295 235.4273 235.5538 236.9768 237.1942 237.3107 237.4631 237.8359 238.0451 238.6748 238.7113 238.9787 242.9719 243.1859 243.3185 243.7792 247.1440 247.1791 247.6635 256.5345 256.6392 256.8368 264.6807 265.1135 268.5099 325.4085 335.2281 459.4797 459.6149 460.4798 478.8115 624.9587 1097.3337 1097.6650 1098.7786 1102.3238 1102.7658 1103.2360 1104.2925 1104.9438 1105.2725 1105.4986 1105.8051 1106.0057 1106.1936 1106.9935 1107.0642 1107.6098 1107.8006 1108.0235 1108.1077 1109.1775 1109.6171 1109.8793 1111.0152 1111.6787 1111.8934 1113.2297 1113.6141 1113.7588 1114.6008 1114.8039 1115.0465 1116.2764 1116.5922 1117.5427 1118.2853 1121.1748 1121.2013 1121.5885 1129.7690 1130.0554 1130.2583 1591.7378 1604.0321 1633.7625 2900.3113 2900.4025 2901.1183 3780.4207 4092.3350 4092.7467 4100.6939 9467.4451 18805.4344 18805.6018 18806.8028 24073.3396 58102.9850</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">4.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="111">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="111">Fe P P P N C C H C H C C H C C H H H C C H C H C C H C C H H H C C H C H C C H C C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C N C H H H Cl</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="111">0.884860 0.010306 0.064836 0.019882 0.012513 0.136172 -0.254991 0.160884 -0.181242 0.164173 0.181065 -0.230426 0.176000 -0.114391 -0.445286 0.143913 0.144852 0.142575 0.140366 -0.245432 0.163262 -0.170513 0.164164 0.196921 -0.273081 0.179095 -0.086318 -0.447500 0.142656 0.144040 0.142252 0.131393 -0.270921 0.160863 -0.136969 0.166247 0.126314 -0.157059 0.171386 -0.141286 -0.452412 0.143841 0.142905 0.143904 -0.004991 0.122755 -0.451297 0.129006 0.153885 0.147946 -0.448329 0.139164 0.135621 0.152009 0.096086 0.079877 -0.433671 0.141730 0.145085 0.141115 -0.475585 0.145157 0.164742 0.145713 -0.033357 0.128558 -0.468198 0.160661 0.149120 0.137385 -0.430111 0.143723 0.141722 0.130729 0.089389 0.079609 -0.440655 0.140859 0.145022 0.140781 -0.424014 0.143075 0.126946 0.143995 -0.052486 0.127964 -0.419685 0.145764 0.146182 0.135811 -0.421473 0.143325 0.133443 0.143409 0.065557 0.080415 -0.416453 0.143483 0.145379 0.138315 -0.435924 0.147404 0.150263 0.143312 0.337493 -0.419254 -0.363886 0.199498 0.198678 0.206720 -0.928327</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="111">4.075395 0.039637 0.041421 0.036254 -0.118160 0.540059 -0.550297 0.040904 0.560351 -0.042142 -0.534632 0.539028 -0.043068 -0.524500 0.062451 -0.007218 -0.008681 -0.025088 0.532317 -0.545931 0.040778 0.560752 -0.042025 -0.536913 0.533445 -0.042070 -0.526801 0.062122 -0.018936 -0.002920 -0.018984 0.535410 -0.545954 0.040337 0.557313 -0.041273 -0.532360 0.532049 -0.042498 -0.517940 0.060935 -0.003458 -0.014937 -0.021897 -0.002471 0.001465 0.001785 0.000616 -0.001673 0.000335 0.000491 -0.000123 0.000004 -0.000086 -0.027241 0.001834 -0.001785 -0.000073 0.001026 0.000525 -0.000129 -0.001034 -0.000081 0.000110 -0.002777 0.001651 0.001802 0.000171 -0.001555 0.000133 -0.000036 -0.000053 -0.000010 0.000083 -0.025765 0.002990 0.000898 0.000024 -0.000506 0.000023 -0.000389 -0.000590 -0.000345 0.000199 -0.003513 -0.000311 0.001049 0.000101 -0.000123 -0.000108 0.001329 0.000007 -0.000150 -0.000098 -0.026998 0.001261 -0.001294 -0.000099 0.001394 0.000614 0.000442 -0.000902 -0.000179 0.000119 0.061943 -0.065233 -0.006756 0.002352 0.001927 0.001484 0.000024</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="111">0 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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="111">Fe P P P N C C H C H C C H C C H H H C C H C H C C H C C H H H C C H C H C C H C C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C N C H H H Cl</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="111">-0.025365 0.849579 0.850799 0.852886 0.219647 -0.175559 -0.100283 0.161563 -0.091949 0.154421 -0.162465 -0.090920 0.156951 -0.221932 -0.236668 0.126004 0.126296 0.127512 -0.174549 -0.101227 0.161653 -0.089229 0.155044 -0.161916 -0.096740 0.156512 -0.218600 -0.236606 0.127119 0.125690 0.127168 -0.176186 -0.101003 0.162490 -0.091037 0.155051 -0.161067 -0.092470 0.156105 -0.221665 -0.236109 0.125906 0.126861 0.127797 -0.382090 0.146570 -0.283321 0.121689 0.120047 0.124155 -0.287988 0.122691 0.116456 0.112775 -0.387660 0.155921 -0.281460 0.120058 0.118574 0.123166 -0.288604 0.122176 0.111905 0.119431 -0.386749 0.146536 -0.291950 0.113831 0.119022 0.121809 -0.278033 0.124358 0.115781 0.119715 -0.389816 0.160443 -0.280640 0.120203 0.120325 0.122705 -0.281835 0.123004 0.117639 0.118263 -0.387423 0.153102 -0.283373 0.124102 0.113370 0.117594 -0.281920 0.119994 0.118661 0.122873 -0.389932 0.155799 -0.280179 0.119228 0.119650 0.123135 -0.281940 0.124121 0.118382 0.117317 -0.054533 0.093606 -0.233896 0.161255 0.161786 0.143053 -0.842440</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="111">3.906244 -0.006088 -0.005104 -0.007652 0.061082 0.240283 -0.245021 0.005243 0.257866 -0.006479 -0.223065 0.256936 -0.005698 -0.233728 -0.009016 -0.003626 -0.004499 -0.013361 0.242370 -0.241885 0.005256 0.261220 -0.006505 -0.224031 0.248223 -0.005647 -0.237063 -0.009008 -0.010218 -0.001084 -0.010260 0.240863 -0.242494 0.005023 0.256688 -0.006472 -0.221778 0.249066 -0.005166 -0.229593 -0.008930 -0.001423 -0.008063 -0.011782 0.000858 0.000461 0.003039 0.000444 0.000605 0.000120 0.000076 -0.000058 0.000002 -0.000029 -0.013521 0.000507 -0.001323 0.000134 -0.000241 0.000205 -0.000657 -0.000568 -0.000008 0.000044 0.001508 0.000607 0.002513 0.000261 0.000613 0.000040 0.000161 -0.000017 0.000003 -0.000026 -0.011776 0.000164 0.000739 0.000009 0.000480 -0.000016 -0.000068 -0.000226 0.000220 0.000074 0.001522 0.000415 0.000164 0.000043 -0.000042 -0.000063 0.000512 0.000063 0.000064 -0.000038 -0.010717 0.000554 -0.001565 0.000019 -0.000445 0.000313 -0.000371 -0.000474 0.000030 0.000041 0.040918 -0.013285 0.002133 0.001321 0.001065 0.000797 0.000047</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="111">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="111">Fe P P P N C C H C H C C H C C H H H C C H C H C C H C C H H H C C H C H C C H C C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C N C H H H Cl</array>
                     <array dataType="xsd:double" dictRef="o:na" size="111">25.1151 14.9897 14.9352 14.9801 6.9875 5.8638 6.2550 0.8391 6.1812 0.8358 5.8189 6.2304 0.8240 6.1144 6.4453 0.8561 0.8551 0.8574 5.8596 6.2454 0.8367 6.1705 0.8358 5.8031 6.2731 0.8209 6.0863 6.4475 0.8573 0.8560 0.8577 5.8686 6.2709 0.8391 6.1370 0.8338 5.8737 6.1571 0.8286 6.1413 6.4524 0.8562 0.8571 0.8561 6.0050 0.8772 6.4513 0.8710 0.8461 0.8521 6.4483 0.8608 0.8644 0.8480 5.9039 0.9201 6.4337 0.8583 0.8549 0.8589 6.4756 0.8548 0.8353 0.8543 6.0334 0.8714 6.4682 0.8393 0.8509 0.8626 6.4301 0.8563 0.8583 0.8693 5.9106 0.9204 6.4407 0.8591 0.8550 0.8592 6.4240 0.8569 0.8731 0.8560 6.0525 0.8720 6.4197 0.8542 0.8538 0.8642 6.4215 0.8567 0.8666 0.8566 5.9344 0.9196 6.4165 0.8565 0.8546 0.8617 6.4359 0.8526 0.8497 0.8567 5.6625 7.4193 6.3639 0.8005 0.8013 0.7933 17.9283</array>
                     <array dataType="xsd:double" dictRef="o:za" size="111">26.0000 15.0000 15.0000 15.0000 7.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 7.0000 6.0000 1.0000 1.0000 1.0000 17.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="111">0.8849 0.0103 0.0648 0.0199 0.0125 0.1362 -0.2550 0.1609 -0.1812 0.1642 0.1811 -0.2304 0.1760 -0.1144 -0.4453 0.1439 0.1449 0.1426 0.1404 -0.2454 0.1633 -0.1705 0.1642 0.1969 -0.2731 0.1791 -0.0863 -0.4475 0.1427 0.1440 0.1423 0.1314 -0.2709 0.1609 -0.1370 0.1662 0.1263 -0.1571 0.1714 -0.1413 -0.4524 0.1438 0.1429 0.1439 -0.0050 0.1228 -0.4513 0.1290 0.1539 0.1479 -0.4483 0.1392 0.1356 0.1520 0.0961 0.0799 -0.4337 0.1417 0.1451 0.1411 -0.4756 0.1452 0.1647 0.1457 -0.0334 0.1286 -0.4682 0.1607 0.1491 0.1374 -0.4301 0.1437 0.1417 0.1307 0.0894 0.0796 -0.4407 0.1409 0.1450 0.1408 -0.4240 0.1431 0.1269 0.1440 -0.0525 0.1280 -0.4197 0.1458 0.1462 0.1358 -0.4215 0.1433 0.1334 0.1434 0.0656 0.0804 -0.4165 0.1435 0.1454 0.1383 -0.4359 0.1474 0.1503 0.1433 0.3375 -0.4193 -0.3639 0.1995 0.1987 0.2067 -0.9283</array>
                     <array dataType="xsd:double" dictRef="o:va" size="111">5.9026 3.6733 3.6295 3.6508 2.0991 3.5095 3.8337 0.9762 3.7442 0.9630 3.6078 3.6355 0.9388 3.8812 3.8505 0.9582 0.9581 0.9557 3.5199 3.7969 0.9743 3.7463 0.9620 3.5851 3.6554 0.9385 4.0223 3.8546 0.9549 0.9632 0.9554 3.5608 3.8568 0.9745 3.7065 0.9612 3.6576 3.6118 0.9296 3.9258 3.8582 0.9625 0.9555 0.9544 3.7543 0.9535 3.9001 0.9701 0.9415 0.9656 3.8703 0.9601 0.9674 0.9659 3.6577 0.9574 3.8954 0.9612 0.9565 0.9625 3.8642 0.9613 0.9573 0.9549 3.7678 0.9508 3.9028 0.9554 0.9419 0.9713 3.8760 0.9625 0.9617 0.9692 3.7185 0.9479 3.8781 0.9588 0.9544 0.9624 3.8741 0.9633 0.9624 0.9614 3.7497 0.9550 3.8752 0.9639 0.9541 0.9590 3.8570 0.9595 0.9693 0.9624 3.7607 0.9441 3.8669 0.9586 0.9586 0.9659 3.8666 0.9631 0.9493 0.9580 3.5202 3.0373 3.7066 0.9469 0.9483 0.9964 0.1203</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="111">2.0697 3.6674 3.6241 3.6452 2.0898 3.3473 3.6705 0.9743 3.5720 0.9610 3.4477 3.4672 0.9368 3.7204 3.8482 0.9582 0.9580 0.9551 3.3563 3.6363 0.9725 3.5726 0.9600 3.4264 3.4936 0.9366 3.8629 3.8524 0.9546 0.9632 0.9550 3.4008 3.6979 0.9727 3.5375 0.9593 3.5018 3.4519 0.9277 3.7715 3.8560 0.9625 0.9552 0.9539 3.7543 0.9535 3.9001 0.9701 0.9415 0.9656 3.8703 0.9601 0.9674 0.9659 3.6571 0.9574 3.8954 0.9612 0.9565 0.9625 3.8642 0.9613 0.9573 0.9549 3.7678 0.9508 3.9028 0.9554 0.9419 0.9713 3.8760 0.9625 0.9617 0.9692 3.7181 0.9479 3.8781 0.9588 0.9544 0.9624 3.8741 0.9633 0.9624 0.9614 3.7497 0.9550 3.8752 0.9639 0.9541 0.9590 3.8570 0.9595 0.9693 0.9624 3.7603 0.9440 3.8669 0.9586 0.9586 0.9659 3.8666 0.9631 0.9493 0.9580 3.5184 3.0357 3.7066 0.9469 0.9483 0.9964 0.1203</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="111">3.8330 0.0059 0.0054 0.0056 0.0094 0.1622 0.1631 0.0019 0.1722 0.0020 0.1601 0.1683 0.0020 0.1608 0.0023 0.0001 0.0001 0.0007 0.1636 0.1606 0.0018 0.1737 0.0020 0.1587 0.1618 0.0019 0.1594 0.0022 0.0004 0.0000 0.0004 0.1600 0.1589 0.0018 0.1690 0.0019 0.1559 0.1598 0.0019 0.1543 0.0022 0.0000 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="117">0.4825 0.4919 0.5082 0.3273 1.1874 0.9661 0.9044 1.1812 0.9723 0.9277 1.1735 0.9339 0.9681 0.8116 0.7431 0.8120 1.4052 -0.1208 1.2354 1.0131 1.3150 0.9881 1.2739 1.2830 0.9247 0.9865 1.2596 0.9905 0.9947 0.9648 1.3907 -0.1003 1.3175 1.0105 1.3214 0.9930 1.2604 1.3012 0.9119 0.9848 1.2469 0.9764 1.0016 0.9751 1.4021 -0.1133 1.2460 1.0004 1.3285 0.9892 1.2526 1.3261 0.9102 0.9757 1.2314 1.0039 0.9808 0.9698 0.9533 0.9337 0.9284 0.9720 0.9785 0.9772 0.9819 0.9857 0.9733 0.9679 0.9329 0.9038 0.9784 0.9799 0.9795 0.9811 0.9741 0.9847 0.9576 0.9370 0.9243 0.9621 0.9812 0.9793 0.9811 0.9881 0.9769 0.9598 0.9086 0.9295 0.9817 0.9833 0.9790 0.9815 0.9878 0.9787 0.9645 0.9402 0.9312 0.9798 0.9878 0.9744 0.9792 0.9772 0.9804 0.9596 0.9352 0.9168 0.9780 0.9809 0.9810 0.9827 0.9827 0.9760 2.6528 0.8767 0.9472 0.9505 0.9274</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="117">0 1 0 2 0 3 0 105 1 13 1 44 1 54 2 26 2 64 2 74 3 39 3 84 3 94 4 5 4 18 4 31 5 6 5 11 5 13 6 7 6 8 8 9 8 10 10 11 10 14 11 12 11 13 14 15 14 16 14 17 18 19 18 24 18 26 19 20 19 21 21 22 21 23 23 24 23 27 24 25 24 26 27 28 27 29 27 30 31 32 31 37 31 39 32 33 32 34 34 35 34 36 36 37 36 40 37 38 37 39 40 41 40 42 40 43 44 45 44 46 44 50 46 47 46 48 46 49 50 51 50 52 50 53 54 55 54 56 54 60 56 57 56 58 56 59 60 61 60 62 60 63 64 65 64 66 64 70 66 67 66 68 66 69 70 71 70 72 70 73 74 75 74 76 74 80 76 77 76 78 76 79 80 81 80 82 80 83 84 85 84 86 84 90 86 87 86 88 86 89 90 91 90 92 90 93 94 95 94 96 94 100 96 97 96 98 96 99 100 101 100 102 100 103 104 105 104 106 106 107 106 108 106 109</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="quasirestrictedmo" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="missingID">
                     <scalar dataType="xsd:string" dictRef="cc:dummy">QR-MO GENERATION</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">Dim     = 1957</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">Mult    =    5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">NEl     =  410</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">N(DOMO) =  203</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">N(SOMO) =    4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">N(VMO)  = 1750</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="ci" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="triplesCorr">
                     <scalar dataType="xsd:string" dictRef="o:corrType">DLPNO BASED</scalar>
                     <scalar dataType="xsd:double" dictRef="o:tripCorr">-0.380240883</scalar>
                     <scalar dataType="xsd:double" dictRef="o:finCorrEner">-8.988433260</scalar>
                     <scalar dataType="xsd:double" dictRef="o:ccsdEner">-4464.929656698</scalar>
                     <scalar dataType="xsd:double" dictRef="o:ccsdtEner">-4465.309897581</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4465.309897581071</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">14.10011 -8.58993 5.51017 5.68517 -2.64647 3.03870 -6.11535 0.71885 -5.39650</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">8.28962</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">21.07055</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
