<?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">6.0.1</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">17s11p7d1f 10s7p1d 7s4p1d 7s4p1d 4s</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">10s6p4d1f 6s3p1d 3s2p1d 3s2p1d 2s</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="110">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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="110">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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
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                        z3="1.918891"/>
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                        z3="2.130878"/>
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                        z3="1.829408"/>
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                        z3="0.034292"/>
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                        y3="0.283382"
                        z3="-0.392052"/>
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                        x3="0.877993"
                        y3="0.221918"
                        z3="-1.539865"/>
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                        y3="1.12769"
                        z3="-2.111104"/>
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                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a65 a71" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a80" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a91" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a91 a94" 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 a109" order="S"/>
                  <bond atomRefs2="a107 a110" order="S"/>
                  <bond atomRefs2="a107 a108" order="S"/>
               </bondArray>
               <formula concise="C41H63FeN2P3">
                  <atomArray count="41 63 1 2 3" elementType="C H Fe N P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">669.2183830000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C39H60NP3.C2H3N.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/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">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">4356</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-1e</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">4</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">393</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">843</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8831.9575529541 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">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">24</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    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</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>
                  </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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 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">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
               </module>
               <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">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">4356</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-1e</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">4</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">393</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">843</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8857.5251746157 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">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">1</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">24</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    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</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>
                  </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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 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">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="11">PBE0 D4 DKH2 DKH-def2-SV(P) def2-tzvp/c Opt Freq UNO UCO NormalPrint CPCM(acetonitrile)</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs=16 end</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%maxcore 3000</scalar>
                     </module>
                     <module cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="5">%basis newgto Fe "DKH-def2-TZVP" end</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
                     </module>
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Fe"
                                 id="a1"
                                 x3="-0.3213993"
                                 y3="1.45199262"
                                 z3="2.64423187">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-1.08569268"
                                 y3="-0.77714862"
                                 z3="1.9188914">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-1.94279791"
                                 y3="3.18730972"
                                 z3="2.13087752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="1.89820497"
                                 y3="2.14216503"
                                 z3="1.82940766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.49141668"
                                 y3="1.52921452"
                                 z3="0.03429236">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.08630912"
                                 y3="0.28338165"
                                 z3="-0.39205171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.87799336"
                                 y3="0.22191801"
                                 z3="-1.53986498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.07256061"
                                 y3="1.12768978"
                                 z3="-2.11110376">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.42006992"
                                 y3="-0.98898877"
                                 z3="-1.96038996">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.04117643"
                                 y3="-1.01102758"
                                 z3="-2.85636662">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.16568147"
                                 y3="-2.17489035"
                                 z3="-1.26386626">
                              <scalar dataType="" dictRef="cc:basis"/>
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                                 x3="2.70791599"
                                 y3="3.01399207"
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                                 y3="2.02227021"
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                                 x3="3.93004466"
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                                 x3="4.69628596"
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                                 x3="3.36572706"
                                 y3="1.57639093"
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                           </atom>
                           <atom elementType="H"
                                 id="a102"
                                 x3="4.19225476"
                                 y3="-0.83596123"
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                                 id="a103"
                                 x3="3.13749282"
                                 y3="-0.07072581"
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                           </atom>
                           <atom elementType="H"
                                 id="a104"
                                 x3="4.61907476"
                                 y3="0.74628579"
                                 z3="2.72775155">
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                           </atom>
                           <atom elementType="C"
                                 id="a105"
                                 x3="-0.2761499"
                                 y3="1.19974582"
                                 z3="5.83401948">
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                           </atom>
                           <atom elementType="N"
                                 id="a106"
                                 x3="-0.27400595"
                                 y3="1.30367598"
                                 z3="4.68369197">
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                           </atom>
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                                 id="a107"
                                 x3="-0.2778881"
                                 y3="1.06822806"
                                 z3="7.2695633">
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                           </atom>
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                           </atom>
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                                 id="a109"
                                 x3="-0.37885166"
                                 y3="0.00929712"
                                 z3="7.54207701">
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                           </atom>
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                                 id="a110"
                                 x3="-1.11754799"
                                 y3="1.63624746"
                                 z3="7.69133024">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a106" order="S"/>
                           <bond atomRefs2="a2 a55" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a75" order="S"/>
                           <bond atomRefs2="a3 a65" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a85" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a4 a95" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
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                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
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                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
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                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a65 a71" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a67 a70" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a67 a69" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a75 a81" order="S"/>
                           <bond atomRefs2="a75 a76" order="S"/>
                           <bond atomRefs2="a75 a77" order="S"/>
                           <bond atomRefs2="a77 a79" order="S"/>
                           <bond atomRefs2="a77 a80" order="S"/>
                           <bond atomRefs2="a77 a78" order="S"/>
                           <bond atomRefs2="a81 a84" order="S"/>
                           <bond atomRefs2="a81 a83" order="S"/>
                           <bond atomRefs2="a81 a82" order="S"/>
                           <bond atomRefs2="a85 a87" order="S"/>
                           <bond atomRefs2="a85 a86" order="S"/>
                           <bond atomRefs2="a85 a91" order="S"/>
                           <bond atomRefs2="a87 a89" order="S"/>
                           <bond atomRefs2="a87 a88" order="S"/>
                           <bond atomRefs2="a87 a90" order="S"/>
                           <bond atomRefs2="a91 a93" order="S"/>
                           <bond atomRefs2="a91 a92" order="S"/>
                           <bond atomRefs2="a91 a94" 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 a109" order="S"/>
                           <bond atomRefs2="a107 a110" order="S"/>
                           <bond atomRefs2="a107 a108" order="S"/>
                        </bondArray>
                        <formula concise="C41H63FeN2P3">
                           <atomArray count="41 63 1 2 3" elementType="C H Fe N P"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">669.2183830000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C39H60NP3.C2H3N.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/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>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">4</scalar>
                     <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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 200</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxstep 0.1</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
                              id="a1"
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                              id="a94"
                              x3="3.151866"
                              y3="3.807951"
                              z3="4.924438"/>
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                              id="a95"
                              x3="2.958178"
                              y3="0.769867"
                              z3="1.239662"/>
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                              y3="0.013653"
                              z3="0.86222"/>
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                              id="a97"
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                              y3="1.148643"
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                              id="a98"
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                              y3="1.890731"
                              z3="0.383421"/>
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                              id="a99"
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                              y3="1.550973"
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                              id="a100"
                              x3="4.417929"
                              y3="0.251781"
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                        <atom elementType="C"
                              id="a101"
                              x3="3.719183"
                              y3="0.1438"
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                              id="a102"
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                              id="a103"
                              x3="3.078018"
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                              id="a104"
                              x3="4.562539"
                              y3="0.765971"
                              z3="2.7305"/>
                        <atom elementType="C"
                              id="a105"
                              x3="-0.271477"
                              y3="1.188232"
                              z3="5.914842"/>
                        <atom elementType="N"
                              id="a106"
                              x3="-0.269673"
                              y3="1.291193"
                              z3="4.760551"/>
                        <atom elementType="C"
                              id="a107"
                              x3="-0.275596"
                              y3="1.057707"
                              z3="7.355429"/>
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                              id="a108"
                              x3="0.658133"
                              y3="1.459455"
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                              y3="-0.000441"
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                              id="a110"
                              x3="-1.12263"
                              y3="1.612507"
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                        <bond atomRefs2="a1 a106" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a55" order="S"/>
                        <bond atomRefs2="a2 a45" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a3 a75" order="S"/>
                        <bond atomRefs2="a3 a65" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a4 a85" order="S"/>
                        <bond atomRefs2="a4 a40" order="S"/>
                        <bond atomRefs2="a4 a95" order="S"/>
                        <bond atomRefs2="a5 a19" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a32" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
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                        <bond atomRefs2="a19 a27" order="S"/>
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                        <bond atomRefs2="a20 a21" order="S"/>
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                        <bond atomRefs2="a28 a31" order="S"/>
                        <bond atomRefs2="a32 a40" order="S"/>
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                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
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                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a41" order="S"/>
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                        <bond atomRefs2="a38 a40" order="S"/>
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                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
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                        <bond atomRefs2="a57 a60" order="S"/>
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                        <bond atomRefs2="a61 a62" order="S"/>
                        <bond atomRefs2="a65 a71" order="S"/>
                        <bond atomRefs2="a65 a66" order="S"/>
                        <bond atomRefs2="a65 a67" order="S"/>
                        <bond atomRefs2="a67 a70" order="S"/>
                        <bond atomRefs2="a67 a68" order="S"/>
                        <bond atomRefs2="a67 a69" order="S"/>
                        <bond atomRefs2="a71 a73" order="S"/>
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                        <bond atomRefs2="a71 a72" order="S"/>
                        <bond atomRefs2="a75 a81" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a75 a77" order="S"/>
                        <bond atomRefs2="a77 a79" order="S"/>
                        <bond atomRefs2="a77 a80" order="S"/>
                        <bond atomRefs2="a77 a78" order="S"/>
                        <bond atomRefs2="a81 a84" order="S"/>
                        <bond atomRefs2="a81 a83" order="S"/>
                        <bond atomRefs2="a81 a82" order="S"/>
                        <bond atomRefs2="a85 a87" order="S"/>
                        <bond atomRefs2="a85 a86" order="S"/>
                        <bond atomRefs2="a85 a91" order="S"/>
                        <bond atomRefs2="a87 a89" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a87 a90" order="S"/>
                        <bond atomRefs2="a91 a93" order="S"/>
                        <bond atomRefs2="a91 a92" order="S"/>
                        <bond atomRefs2="a91 a94" 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 a109" order="S"/>
                        <bond atomRefs2="a107 a110" order="S"/>
                        <bond atomRefs2="a107 a108" order="S"/>
                     </bondArray>
                     <formula concise="C41H63FeN2P3">
                        <atomArray count="41 63 1 2 3" elementType="C H Fe N P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">669.2183830000001</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C39H60NP3.C2H3N.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;/rC41H63FeN2P3/c1-17-43-42-45(27(2)3,28(4)5)39-24-33(14)18-21-36(39)44(37-22-19-34(15)25-40(37)46(42,29(6)7)30(8)9)38-23-20-35(16)26-41(38)47(42,31(10)11)32(12)13/h18-32H,1-16H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.590691040698</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.593897351784</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.595985211542</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.596956318104</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.597969457631</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.598450753516</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.598838939330</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.599100198443</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.599252357571</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.599231813536</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.599309027520</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.599335732843</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.599313738983</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.599348097493</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.599324223022</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.599376770237</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.599387026708</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.599395501380</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.599397589156</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.599399571017</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.599400109523</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="110">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</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="110">-1.230053 0.805693 0.820353 0.812184 0.021474 0.011747 -0.155857 0.163764 -0.137735 0.158246 -0.057493 -0.138530 0.154953 -0.163785 -0.385671 0.153238 0.154196 0.160315 0.010780 -0.154621 0.164254 -0.136425 0.158825 -0.056236 -0.145736 0.154688 -0.162198 -0.385735 0.158545 0.151458 0.158518 0.006326 -0.155936 0.164679 -0.138714 0.158966 -0.054562 -0.146293 0.154793 -0.160577 -0.385552 0.151843 0.157312 0.159887 -0.289073 0.147680 -0.394570 0.149793 0.142802 0.147390 -0.396754 0.146422 0.144116 0.145367 -0.288594 0.157527 -0.398813 0.141433 0.141434 0.143722 -0.395931 0.147503 0.142776 0.142544 -0.291045 0.147381 -0.395210 0.150053 0.143178 0.146597 -0.395803 0.147279 0.143468 0.145615 -0.291868 0.161126 -0.399671 0.142102 0.142199 0.144790 -0.395850 0.146506 0.144757 0.141315 -0.294433 0.154912 -0.400261 0.147451 0.141064 0.142677 -0.393417 0.142983 0.149246 0.144424 -0.287453 0.158299 -0.399380 0.141371 0.141272 0.143610 -0.396668 0.148185 0.143849 0.140877 0.074147 0.135577 -0.399597 0.197897 0.196895 0.197451</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="110">2.922565 0.010055 0.008913 0.007468 0.017642 0.002269 -0.002120 0.000058 0.000416 0.000004 0.000227 -0.001217 0.000139 0.002347 0.000003 0.000043 -0.000036 -0.000012 0.002709 -0.002776 0.000079 0.000939 -0.000012 -0.000340 -0.000837 0.000113 0.001189 -0.000006 0.000046 -0.000000 -0.000035 0.002401 -0.002058 0.000055 0.000096 0.000021 0.000384 -0.001586 0.000093 0.001196 -0.000035 0.000005 -0.000002 0.000074 0.000860 0.000363 0.002375 0.000670 -0.000035 0.000150 0.000178 0.000010 0.000001 -0.000031 0.000440 0.000041 0.000739 -0.000007 0.000001 0.000243 0.000221 -0.000084 0.000110 -0.000002 0.000192 0.000462 0.002122 0.000512 -0.000009 0.000184 0.000196 0.000014 0.000001 0.000042 -0.000732 -0.000065 0.000274 0.000004 0.000024 0.000197 0.001676 -0.000088 0.000751 -0.000015 0.001063 -0.000031 0.000790 0.000240 0.000029 -0.000031 0.001027 0.000028 0.000163 -0.000010 0.000175 0.000081 0.000880 -0.000038 0.000013 0.000209 0.000379 -0.000094 0.000155 -0.000008 0.011526 0.000202 0.000674 0.000234 -0.000049 -0.000070</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="110">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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="110">25.8671 14.5935 14.5862 14.5790 7.3866 5.8980 6.1844 0.8078 6.2186 0.8254 5.9455 6.2879 0.8209 6.0956 6.4822 0.8103 0.8084 0.8003 5.9231 6.1793 0.8069 6.2142 0.8246 5.9442 6.3045 0.8196 6.0666 6.4838 0.8042 0.8098 0.8042 5.9342 6.1797 0.8101 6.2162 0.8241 5.9384 6.3001 0.8216 6.0664 6.4852 0.8093 0.8059 0.8017 6.4162 0.7860 6.5244 0.7909 0.7883 0.8126 6.4823 0.8169 0.8127 0.8053 6.4383 0.7482 6.4688 0.8176 0.8039 0.8212 6.4887 0.8145 0.7986 0.8057 6.4244 0.7838 6.5199 0.7909 0.7903 0.8136 6.4842 0.8152 0.8033 0.8089 6.4356 0.7462 6.4669 0.8154 0.8132 0.8194 6.4920 0.8172 0.7852 0.8171 6.4653 0.7709 6.4811 0.8168 0.7950 0.8091 6.4815 0.8161 0.7904 0.8189 6.4526 0.7467 6.4576 0.8185 0.8070 0.8242 6.4886 0.8135 0.7975 0.8101 6.0396 7.0965 6.4973 0.7486 0.7489 0.7485</array>
                     <array dataType="xsd:double" dictRef="o:za" size="110">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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="110">0.1329 0.4065 0.4138 0.4210 -0.3866 0.1020 -0.1844 0.1922 -0.2186 0.1746 0.0545 -0.2879 0.1791 -0.0956 -0.4822 0.1897 0.1916 0.1997 0.0769 -0.1793 0.1931 -0.2142 0.1754 0.0558 -0.3045 0.1804 -0.0666 -0.4838 0.1958 0.1902 0.1958 0.0658 -0.1797 0.1899 -0.2162 0.1759 0.0616 -0.3001 0.1784 -0.0664 -0.4852 0.1907 0.1941 0.1983 -0.4162 0.2140 -0.5244 0.2091 0.2117 0.1874 -0.4823 0.1831 0.1873 0.1947 -0.4383 0.2518 -0.4688 0.1824 0.1961 0.1788 -0.4887 0.1855 0.2014 0.1943 -0.4244 0.2162 -0.5199 0.2091 0.2097 0.1864 -0.4842 0.1848 0.1967 0.1911 -0.4356 0.2538 -0.4669 0.1846 0.1868 0.1806 -0.4920 0.1828 0.2148 0.1829 -0.4653 0.2291 -0.4811 0.1832 0.2050 0.1909 -0.4815 0.1839 0.2096 0.1811 -0.4526 0.2533 -0.4576 0.1815 0.1930 0.1758 -0.4886 0.1865 0.2025 0.1899 -0.0396 -0.0965 -0.4973 0.2514 0.2511 0.2515</array>
                     <array dataType="xsd:double" dictRef="o:va" size="110">5.1924 3.6285 3.6604 3.6126 3.0690 3.9831 3.7994 0.9358 3.8303 0.9413 3.9007 3.8695 0.9449 3.8506 3.8168 0.9311 0.9294 0.9215 3.9931 3.7970 0.9348 3.8130 0.9399 3.9002 3.8970 0.9470 3.8411 3.8165 0.9242 0.9344 0.9242 4.0022 3.7947 0.9363 3.8131 0.9396 3.9039 3.8846 0.9498 3.8409 3.8172 0.9338 0.9257 0.9227 3.9174 0.9053 3.7863 0.9338 0.9254 0.9288 3.8028 0.9314 0.9392 0.9401 3.9163 0.8738 3.7959 0.9335 0.9304 0.9320 3.8085 0.9282 0.9288 0.9264 3.9270 0.9049 3.7905 0.9333 0.9243 0.9289 3.7984 0.9317 0.9318 0.9397 3.9093 0.8703 3.8016 0.9330 0.9351 0.9300 3.7972 0.9304 0.9316 0.9384 3.9189 0.9004 3.7903 0.9295 0.9254 0.9373 3.8120 0.9352 0.9287 0.9306 3.9224 0.8721 3.7897 0.9386 0.9322 0.9340 3.7929 0.9289 0.9325 0.9364 3.9647 3.2720 3.8311 0.9100 0.9107 0.9103</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="110">2.5548 3.6279 3.6596 3.6120 3.0686 3.9831 3.7994 0.9358 3.8303 0.9413 3.9007 3.8695 0.9449 3.8506 3.8168 0.9311 0.9294 0.9215 3.9931 3.7969 0.9348 3.8130 0.9399 3.9002 3.8970 0.9470 3.8411 3.8165 0.9242 0.9344 0.9242 4.0022 3.7947 0.9363 3.8131 0.9396 3.9039 3.8846 0.9498 3.8408 3.8172 0.9338 0.9257 0.9227 3.9174 0.9053 3.7863 0.9338 0.9254 0.9288 3.8028 0.9314 0.9392 0.9401 3.9163 0.8738 3.7959 0.9335 0.9304 0.9320 3.8085 0.9282 0.9288 0.9264 3.9270 0.9049 3.7905 0.9333 0.9243 0.9289 3.7984 0.9317 0.9318 0.9397 3.9093 0.8703 3.8016 0.9330 0.9351 0.9300 3.7972 0.9304 0.9316 0.9384 3.9189 0.9004 3.7903 0.9295 0.9254 0.9373 3.8120 0.9352 0.9287 0.9306 3.9224 0.8721 3.7897 0.9386 0.9322 0.9340 3.7929 0.9289 0.9325 0.9364 3.9646 3.2718 3.8311 0.9100 0.9107 0.9103</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="110">2.6376 0.0006 0.0008 0.0006 0.0003 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 0.0000 0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="116">0.5588 0.5922 0.5694 0.1118 0.1054 0.3713 0.9952 0.9962 0.9912 0.9917 0.9979 0.9912 0.9898 0.9796 0.9881 0.9731 0.9740 0.9754 1.4155 1.4202 0.9238 1.3587 0.9445 1.4103 1.3941 1.0319 0.9313 1.3605 0.9413 0.9406 0.9278 1.4093 1.4280 0.9250 1.3670 0.9473 1.3917 1.4155 1.0274 0.9245 1.3505 0.9330 0.9444 0.9333 1.4032 1.4312 0.9284 1.3703 0.9464 1.3888 1.4238 1.0283 0.9166 1.3488 0.9435 0.9357 0.9305 0.8915 1.0154 1.0185 0.9120 0.9214 0.9380 0.9430 0.9346 0.9289 0.8801 1.0165 1.0222 0.9395 0.9308 0.9410 0.9369 0.9272 0.9335 0.8880 1.0189 1.0184 0.9114 0.9239 0.9383 0.9420 0.9320 0.9310 0.8764 1.0143 1.0209 0.9382 0.9396 0.9409 0.9405 0.9118 0.9365 0.8884 1.0084 1.0283 0.9383 0.9223 0.9306 0.9391 0.9226 0.9414 0.8771 1.0159 1.0205 0.9374 0.9321 0.9411 0.9384 0.9231 0.9301 2.7323 1.0739 0.9035 0.9023 0.9043</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="116">0 1 0 2 0 3 0 4 0 104 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 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 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 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="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">3.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="110">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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="110">0.132852 0.406505 0.413808 0.421049 -0.386595 0.101999 -0.184369 0.192190 -0.218616 0.174572 0.054546 -0.287921 0.179086 -0.095599 -0.482248 0.189711 0.191625 0.199660 0.076860 -0.179291 0.193069 -0.214153 0.175421 0.055817 -0.304469 0.180406 -0.066619 -0.483792 0.195754 0.190207 0.195754 0.065805 -0.179718 0.189912 -0.216166 0.175920 0.061577 -0.300107 0.178395 -0.066416 -0.485156 0.190675 0.194110 0.198281 -0.416157 0.213984 -0.524356 0.209073 0.211703 0.187402 -0.482272 0.183099 0.187307 0.194704 -0.438305 0.251828 -0.468822 0.182372 0.196145 0.178772 -0.488732 0.185519 0.201427 0.194329 -0.424417 0.216150 -0.519872 0.209107 0.209698 0.186370 -0.484196 0.184824 0.196660 0.191115 -0.435551 0.253776 -0.466938 0.184649 0.186821 0.180563 -0.492034 0.182811 0.214813 0.182887 -0.465278 0.229091 -0.481114 0.183213 0.205028 0.190941 -0.481508 0.183939 0.209566 0.181124 -0.452595 0.253347 -0.457596 0.181452 0.192993 0.175849 -0.488558 0.186540 0.202453 0.189854 -0.039558 -0.096506 -0.497265 0.251389 0.251120 0.251497</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="110">2.974493 -0.003053 -0.001178 -0.004130 0.011282 0.001462 -0.003091 0.000131 0.000789 0.000002 0.000347 -0.001894 0.000178 0.006487 -0.000017 0.000055 -0.000040 -0.000028 0.002003 -0.004049 0.000177 0.001577 -0.000031 -0.000503 -0.001228 0.000121 0.005269 0.000022 0.000067 0.000006 -0.000049 0.002210 -0.002879 0.000141 0.000340 0.000034 0.000623 -0.002278 0.000157 0.005109 -0.000075 0.000009 -0.000010 0.000096 0.000495 0.000407 0.001777 -0.000954 -0.000165 0.000306 0.000130 0.000035 -0.000044 -0.000012 0.000815 -0.000045 0.000603 -0.000032 -0.000059 0.000418 0.000159 -0.000135 0.000258 -0.000006 0.000263 0.000506 0.001559 -0.001080 -0.000167 0.000358 0.000079 0.000044 -0.000032 0.000211 -0.000422 -0.000101 0.000195 -0.000025 -0.000020 0.000312 0.001356 -0.000068 0.000433 0.000009 0.000780 -0.000080 0.000641 0.000417 -0.000038 -0.000069 0.000827 0.000016 -0.000326 0.000029 0.000486 -0.000059 0.000789 -0.000053 -0.000059 0.000378 0.000322 -0.000154 0.000330 -0.000021 0.013433 -0.014303 0.000551 0.000273 -0.000041 -0.000083</array>
                  </module>
               </module>
               <module cmlx:templateRef="natural">
                  <array dataType="xsd:double" dictRef="cc:occup" size="211">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99998 1.99997 1.99994 1.99994 1.99993 1.99965 1.99933 1.99859 1.99833 1.98995 1.98872 1.00000 1.00000 1.00000 0.01128 0.01005 0.00167 0.00141 0.00067 0.00035 0.00007 0.00006 0.00006 0.00003 0.00002 0.00001 0.00000</array>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="209">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="209">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
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               </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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8052</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5894.4297</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2488.3674</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-4005.40462845962793</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">8831.95755295408708</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-12837.30464419756572</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-23064.10807182550343</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">10226.80342762793771</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.05727519749088</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8076.97538421766421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">4071.57075575803628</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">1.98374923800481</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">198.000398157236</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">195.000378906203</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">393.000777063438</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-277.533711033729</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-13.620507106539</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-291.154218140268</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.801189</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.051189</scalar>
               </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     =  843</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">Mult    =    4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">NEl     =  393</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">N(DOMO) =  195</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">N(SOMO) =    3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">N(VMO)  =  645</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.186062581</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8065</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5898.7394</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2490.8970</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.800292</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.050292</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.185656265</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8065</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5902.8896</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2496.7066</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.798388</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.048388</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.185710897</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5886.1485</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2482.8488</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.797011</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.047011</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.186599187</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7998</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5884.0949</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2469.6676</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.796735</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.046735</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.186766291</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5887.6327</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2465.9176</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.796663</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.046663</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.186816299</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7957</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5876.6210</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2458.3639</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.2s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.796287</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.046287</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187477729</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7946</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5872.9662</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2452.6210</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.795963</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045963</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187900244</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7946</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5876.3820</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2454.3335</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.795873</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045873</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187632105</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7952</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5875.4679</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2452.1326</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.2s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.795871</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045871</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187552242</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7929</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5874.2342</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2450.0509</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.795791</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045791</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187930174</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7942</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5876.1087</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2452.9883</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.795862</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045862</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187711106</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7936</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5876.6878</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2453.8915</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.2s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.795803</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045803</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187665293</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7935</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5875.4826</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2452.0229</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.795762</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045762</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187718336</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7934</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5877.1391</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2450.0530</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.2s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.795897</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045897</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187773394</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7937</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5876.4573</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2453.5292</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.795836</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045836</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187684345</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7935</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5876.7534</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2452.4480</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.795800</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045800</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187676444</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7932</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5876.5945</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2452.2356</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.2s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.795830</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045830</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187688583</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7941</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5876.9307</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2452.6968</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.2s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.795838</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045838</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187671333</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7940</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5877.0750</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2452.8266</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.1s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.795839</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045839</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187658178</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7935</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5877.3502</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2452.8900</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! (  1.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.795850</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045850</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187640188</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="5">Fe P N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4000 2.1600 1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7934</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5877.3090</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2452.8538</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! (  1.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.1s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">3.795853</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">3.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045853</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="209">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="209">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="209"
                            units="nonsi:electronvolt">-7034.6752 -2107.1677 -2107.1433 -2107.0816 -831.7261 -707.3309 -707.3026 -707.2421 -392.7495 -392.5455 -280.3829 -279.7602 -279.7564 -279.7457 -279.2327 -278.8831 -278.8420 -278.8410 -278.8252 -278.8215 -278.7876 -278.7251 -278.6777 -278.6268 -278.6266 -278.6256 -278.5898 -278.5719 -278.5655 -278.5562 -278.5506 -278.5424 -278.5249 -278.5176 -278.5124 -278.4980 -278.0032 -278.0005 -277.9925 -277.9201 -277.9087 -277.8891 -277.8724 -277.8720 -277.8714 -277.8657 -277.8637 -277.8631 -277.8557 -277.8252 -277.8052 -181.2264 -181.2009 -181.1473 -129.7222 -129.7083 -129.6970 -129.6809 -129.6434 -129.6259 -129.6255 -129.6021 -129.5484 -97.0788 -61.8840 -61.7575 -61.6162 -27.2504 -26.0194 -24.2264 -24.2132 -23.7332 -22.5958 -22.5650 -22.5487 -21.8691 -21.8483 -21.7873 -21.7681 -21.7482 -21.5659 -21.0781 -21.0226 -21.0031 -20.9696 -19.4067 -19.3967 -19.1239 -19.0787 -19.0596 -18.9827 -18.9517 -18.8265 -18.6011 -18.3477 -18.3215 -18.2128 -17.2111 -17.2104 -17.1791 -16.4833 -16.4689 -16.2927 -16.2175 -16.1918 -15.8370 -15.2294 -15.2092 -14.9280 -14.7356 -14.6956 -14.6087 -14.0188 -13.4789 -13.4526 -13.4257 -13.2351 -13.2060 -13.0996 -13.0221 -12.9899 -12.9070 -12.8885 -12.8336 -12.6817 -12.6767 -12.6709 -12.5019 -12.4259 -12.3652 -12.3141 -12.2548 -12.2402 -12.0350 -11.9549 -11.9108 -11.8846 -11.8246 -11.8057 -11.6284 -11.5670 -11.5328 -11.5093 -11.2940 -11.2536 -11.2110 -10.9590 -10.9431 -10.9209 -10.8659 -10.8652 -10.8332 -10.7952 -10.7620 -10.7311 -10.6872 -10.6540 -10.5367 -10.4903 -10.4045 -10.3535 -10.3319 -10.2796 -10.0887 -10.0794 -9.9968 -9.8971 -9.8380 -9.8160 -9.7496 -9.6859 -9.6516 -9.6391 -9.6097 -9.6013 -9.4984 -9.4377 -9.1987 -8.9824 -8.9728 -8.8266 -8.5844 -8.5424 -8.4881 -8.3307 -8.3003 -8.2187 -7.5861 -7.5268 -7.4821 -7.3116 -7.2850 -6.3965 -6.3696 -6.3249 -5.8529 -5.7480 -5.6276 -0.9820 -0.9470 -0.9121 -0.3666 -0.3446 0.2029 0.3175 0.3239 0.8819 1.3183 1.4109</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
                  </list>
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="206">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="206"
                            units="nonsi:electronvolt">-7034.6654 -2107.1701 -2107.1450 -2107.0835 -830.2142 -706.0253 -706.0148 -705.9933 -392.7328 -392.5567 -280.3606 -279.7592 -279.7558 -279.7449 -279.2330 -278.8835 -278.8424 -278.8406 -278.8252 -278.8217 -278.7876 -278.7234 -278.6766 -278.6268 -278.6258 -278.6255 -278.5895 -278.5729 -278.5656 -278.5562 -278.5509 -278.5429 -278.5246 -278.5170 -278.5127 -278.4976 -278.0032 -278.0004 -277.9924 -277.9195 -277.9085 -277.8888 -277.8713 -277.8710 -277.8702 -277.8637 -277.8629 -277.8622 -277.8556 -277.8247 -277.8045 -181.2290 -181.2026 -181.1491 -129.7240 -129.7105 -129.6981 -129.6825 -129.6446 -129.6329 -129.6276 -129.6080 -129.5549 -93.1818 -57.5883 -57.5680 -57.5143 -27.2297 -25.9976 -24.2253 -24.2120 -23.7301 -22.5918 -22.5616 -22.5454 -21.8672 -21.8466 -21.7858 -21.7666 -21.7463 -21.5604 -21.0766 -21.0217 -21.0019 -20.9673 -19.4049 -19.3949 -19.1220 -19.0766 -19.0577 -18.9808 -18.9499 -18.8252 -18.5960 -18.3429 -18.3158 -18.2070 -17.2099 -17.2093 -17.1741 -16.4808 -16.4667 -16.2906 -16.2147 -16.1894 -15.8342 -15.2257 -15.2052 -14.9022 -14.7286 -14.6867 -14.5530 -14.0029 -13.4770 -13.4499 -13.4223 -13.2220 -13.1832 -13.0869 -13.0056 -12.9752 -12.8782 -12.8395 -12.7375 -12.6747 -12.6720 -12.6497 -12.4933 -12.4191 -12.3594 -12.3066 -12.2516 -12.2296 -12.0331 -11.9482 -11.9091 -11.8824 -11.8231 -11.8036 -11.6147 -11.5563 -11.5187 -11.5031 -11.2865 -11.2433 -11.2032 -10.9550 -10.9388 -10.9170 -10.8637 -10.8525 -10.8288 -10.7897 -10.7561 -10.7259 -10.6767 -10.6416 -10.5321 -10.4849 -10.3985 -10.3241 -10.2894 -10.2650 -10.0854 -10.0759 -9.9919 -9.8949 -9.8340 -9.8090 -9.7461 -9.6797 -9.6424 -9.6323 -9.6051 -9.5908 -9.4907 -9.4267 -9.1448 -8.9663 -8.9600 -8.7292 -8.4836 -8.4367 -8.3471 -7.9905 -7.6573 -7.5954 -7.4746 -7.4644 -7.3918 -6.9913 -6.9572 -6.0127 -4.5643 -4.5489 -1.0573 -1.0276 -1.0003 -0.5161 -0.5054 -0.2421 -0.2191 0.1108 0.3557 1.0931 1.1222</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">3.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="110">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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="110">0.082760 0.446663 0.446572 0.464693 -0.375009 0.107003 -0.183185 0.188211 -0.219171 0.174621 0.056815 -0.292109 0.179190 -0.108966 -0.483182 0.189634 0.191195 0.199443 0.077776 -0.178096 0.189645 -0.215285 0.175897 0.057250 -0.306627 0.180712 -0.072949 -0.484799 0.195478 0.190223 0.195788 0.066295 -0.177409 0.187500 -0.216943 0.176492 0.062607 -0.299850 0.178572 -0.079444 -0.485862 0.190598 0.193690 0.198328 -0.424989 0.215152 -0.522736 0.208610 0.211841 0.186932 -0.483576 0.182432 0.186618 0.195123 -0.439563 0.250879 -0.468885 0.181845 0.196054 0.180024 -0.491017 0.184755 0.200982 0.193586 -0.429145 0.216741 -0.521041 0.212025 0.209605 0.185625 -0.485281 0.183964 0.195085 0.192278 -0.436404 0.252508 -0.469456 0.184430 0.187139 0.181837 -0.492744 0.182457 0.214647 0.182784 -0.473421 0.227434 -0.480719 0.183931 0.205413 0.189943 -0.485279 0.184382 0.211664 0.181078 -0.454002 0.251582 -0.457293 0.180608 0.192399 0.176754 -0.490029 0.186086 0.201472 0.188829 -0.026868 -0.113674 -0.497516 0.254006 0.253262 0.254074</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="110">2.952523 -0.001423 0.000719 -0.003447 0.011756 0.001013 -0.001892 0.000080 0.001409 -0.000038 -0.000400 0.000164 0.000124 0.004717 0.000063 0.000044 -0.000028 -0.000045 0.001544 -0.002424 0.000105 0.001973 -0.000063 -0.000925 0.000693 0.000064 0.003657 0.000092 0.000035 0.000002 -0.000058 0.001391 -0.001631 0.000079 0.001162 -0.000020 -0.000198 -0.000075 0.000081 0.003677 0.000023 0.000004 -0.000032 0.000050 0.001473 0.000545 0.002148 -0.001193 -0.000136 0.000165 0.000220 0.000022 -0.000038 -0.000109 0.000816 0.000006 0.000580 -0.000034 -0.000039 0.000391 0.000131 -0.000129 0.000178 0.000004 0.001661 0.000538 0.002305 -0.001499 -0.000159 0.000262 0.000205 0.000033 -0.000027 0.000146 -0.000690 -0.000022 0.000216 -0.000023 0.000009 0.000261 0.001523 -0.000077 0.000306 0.000012 0.002294 -0.000133 0.000614 0.000449 -0.000011 -0.000074 0.001557 0.000013 -0.000715 -0.000017 0.000540 0.000020 0.000720 -0.000041 -0.000038 0.000388 0.000395 -0.000150 0.000320 -0.000000 0.038546 -0.030045 -0.002026 0.001199 0.000704 0.000964</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="110">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</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="110">-1.281114 0.831389 0.847451 0.837708 0.000279 0.003600 -0.154560 0.162387 -0.138107 0.158134 -0.058116 -0.139142 0.154658 -0.164603 -0.385789 0.153382 0.153683 0.159974 0.002354 -0.153117 0.162933 -0.136202 0.158866 -0.056779 -0.145190 0.154466 -0.164422 -0.385876 0.158209 0.151386 0.158380 -0.001031 -0.155367 0.163487 -0.137719 0.159085 -0.055390 -0.145029 0.155060 -0.163033 -0.385616 0.151734 0.156899 0.159717 -0.287826 0.147864 -0.394573 0.148995 0.141838 0.147183 -0.396785 0.145792 0.143579 0.145686 -0.287524 0.156023 -0.397417 0.140595 0.141279 0.144476 -0.396349 0.146708 0.141859 0.141795 -0.288713 0.147305 -0.394535 0.150116 0.142523 0.146148 -0.395228 0.146633 0.142483 0.146357 -0.291046 0.159413 -0.398568 0.141633 0.142036 0.145742 -0.395527 0.145760 0.143677 0.140816 -0.293081 0.152980 -0.399357 0.148261 0.140756 0.142317 -0.391927 0.142857 0.150106 0.144349 -0.287330 0.156403 -0.398110 0.140832 0.141060 0.144335 -0.396661 0.147345 0.143002 0.140306 0.092689 0.141547 -0.398988 0.199498 0.198465 0.199107</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="110">2.890194 0.012106 0.011295 0.009543 0.016237 0.001780 -0.001250 0.000025 0.000937 -0.000017 -0.000124 0.000395 0.000140 0.002145 0.000044 0.000033 -0.000027 -0.000031 0.002084 -0.001603 0.000035 0.001331 -0.000029 -0.000461 0.000718 0.000114 0.001246 0.000042 0.000021 -0.000002 -0.000046 0.001768 -0.001113 0.000018 0.000781 -0.000007 -0.000004 0.000113 0.000083 0.001148 0.000016 0.000001 -0.000024 0.000034 0.001969 0.000427 0.002574 0.000736 -0.000045 0.000052 0.000219 0.000009 0.000003 0.000001 0.000500 0.000076 0.000722 -0.000011 0.000013 0.000222 0.000154 -0.000081 0.000088 0.000005 0.001712 0.000434 0.002785 0.000667 -0.000037 0.000111 0.000228 0.000021 0.000002 0.000107 -0.000879 -0.000005 0.000295 -0.000004 0.000045 0.000157 0.001805 -0.000088 0.000800 -0.000015 0.002438 -0.000108 0.000738 0.000283 0.000049 -0.000035 0.001902 0.000033 0.000375 -0.000046 0.000394 0.000118 0.000843 -0.000036 0.000032 0.000212 0.000424 -0.000089 0.000209 0.000005 0.033027 -0.008703 -0.000057 0.001062 0.000611 0.000854</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="110">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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="110">25.9172 14.5533 14.5534 14.5353 7.3750 5.8930 6.1832 0.8118 6.2192 0.8254 5.9432 6.2921 0.8208 6.1090 6.4832 0.8104 0.8088 0.8006 5.9222 6.1781 0.8104 6.2153 0.8241 5.9427 6.3066 0.8193 6.0729 6.4848 0.8045 0.8098 0.8042 5.9337 6.1774 0.8125 6.2169 0.8235 5.9374 6.2999 0.8214 6.0794 6.4859 0.8094 0.8063 0.8017 6.4250 0.7848 6.5227 0.7914 0.7882 0.8131 6.4836 0.8176 0.8134 0.8049 6.4396 0.7491 6.4689 0.8182 0.8039 0.8200 6.4910 0.8152 0.7990 0.8064 6.4291 0.7833 6.5210 0.7880 0.7904 0.8144 6.4853 0.8160 0.8049 0.8077 6.4364 0.7475 6.4695 0.8156 0.8129 0.8182 6.4927 0.8175 0.7854 0.8172 6.4734 0.7726 6.4807 0.8161 0.7946 0.8101 6.4853 0.8156 0.7883 0.8189 6.4540 0.7484 6.4573 0.8194 0.8076 0.8232 6.4900 0.8139 0.7985 0.8112 6.0269 7.1137 6.4975 0.7460 0.7467 0.7459</array>
                     <array dataType="xsd:double" dictRef="o:za" size="110">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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="110">0.0828 0.4467 0.4466 0.4647 -0.3750 0.1070 -0.1832 0.1882 -0.2192 0.1746 0.0568 -0.2921 0.1792 -0.1090 -0.4832 0.1896 0.1912 0.1994 0.0778 -0.1781 0.1896 -0.2153 0.1759 0.0573 -0.3066 0.1807 -0.0729 -0.4848 0.1955 0.1902 0.1958 0.0663 -0.1774 0.1875 -0.2169 0.1765 0.0626 -0.2999 0.1786 -0.0794 -0.4859 0.1906 0.1937 0.1983 -0.4250 0.2152 -0.5227 0.2086 0.2118 0.1869 -0.4836 0.1824 0.1866 0.1951 -0.4396 0.2509 -0.4689 0.1818 0.1961 0.1800 -0.4910 0.1848 0.2010 0.1936 -0.4291 0.2167 -0.5210 0.2120 0.2096 0.1856 -0.4853 0.1840 0.1951 0.1923 -0.4364 0.2525 -0.4695 0.1844 0.1871 0.1818 -0.4927 0.1825 0.2146 0.1828 -0.4734 0.2274 -0.4807 0.1839 0.2054 0.1899 -0.4853 0.1844 0.2117 0.1811 -0.4540 0.2516 -0.4573 0.1806 0.1924 0.1768 -0.4900 0.1861 0.2015 0.1888 -0.0269 -0.1137 -0.4975 0.2540 0.2533 0.2541</array>
                     <array dataType="xsd:double" dictRef="o:va" size="110">5.3190 3.6767 3.7182 3.6674 3.0896 3.9955 3.7994 0.9377 3.8282 0.9411 3.9006 3.8771 0.9442 3.8393 3.8175 0.9306 0.9299 0.9215 4.0058 3.7974 0.9369 3.8145 0.9396 3.9015 3.9055 0.9468 3.8248 3.8169 0.9242 0.9343 0.9240 4.0141 3.7940 0.9377 3.8144 0.9395 3.9038 3.8905 0.9493 3.8271 3.8178 0.9336 0.9259 0.9225 3.9156 0.9069 3.7818 0.9330 0.9252 0.9294 3.8009 0.9316 0.9395 0.9411 3.9157 0.8727 3.8018 0.9342 0.9292 0.9318 3.8097 0.9282 0.9287 0.9255 3.9275 0.9065 3.7868 0.9320 0.9236 0.9295 3.7961 0.9320 0.9328 0.9405 3.9062 0.8700 3.8086 0.9328 0.9352 0.9297 3.7974 0.9303 0.9290 0.9382 3.9215 0.9008 3.7927 0.9295 0.9247 0.9377 3.8109 0.9341 0.9279 0.9309 3.9229 0.8715 3.7970 0.9391 0.9319 0.9335 3.7922 0.9287 0.9332 0.9367 3.9771 3.2881 3.8275 0.9091 0.9097 0.9094</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="110">2.7547 3.6760 3.7173 3.6668 3.0893 3.9955 3.7994 0.9377 3.8282 0.9411 3.9006 3.8771 0.9442 3.8393 3.8175 0.9306 0.9299 0.9215 4.0058 3.7974 0.9369 3.8145 0.9396 3.9015 3.9055 0.9468 3.8248 3.8169 0.9242 0.9343 0.9240 4.0141 3.7940 0.9377 3.8144 0.9395 3.9038 3.8905 0.9493 3.8271 3.8178 0.9336 0.9259 0.9225 3.9156 0.9069 3.7818 0.9330 0.9252 0.9294 3.8009 0.9316 0.9395 0.9411 3.9157 0.8727 3.8018 0.9342 0.9292 0.9318 3.8097 0.9282 0.9287 0.9255 3.9275 0.9065 3.7867 0.9320 0.9236 0.9295 3.7961 0.9320 0.9328 0.9405 3.9062 0.8700 3.8086 0.9328 0.9352 0.9297 3.7974 0.9303 0.9290 0.9382 3.9215 0.9008 3.7927 0.9295 0.9247 0.9377 3.8109 0.9341 0.9279 0.9309 3.9229 0.8715 3.7970 0.9391 0.9319 0.9335 3.7922 0.9287 0.9332 0.9367 3.9765 3.2876 3.8275 0.9091 0.9097 0.9094</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="110">2.5644 0.0006 0.0009 0.0006 0.0003 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="115">0.6151 0.6609 0.6355 0.1108 0.3811 0.9841 0.9969 0.9866 0.9782 0.9999 0.9853 0.9790 0.9762 0.9841 0.9919 0.9935 0.9941 1.4087 1.4204 0.9258 1.3656 0.9448 1.4048 1.3993 1.0320 0.9287 1.3591 0.9408 0.9412 0.9279 1.4054 1.4235 0.9266 1.3717 0.9470 1.3906 1.4179 1.0271 0.9218 1.3535 0.9332 0.9444 0.9332 1.3998 1.4248 0.9293 1.3746 0.9460 1.3875 1.4250 1.0284 0.9142 1.3523 0.9434 0.9361 0.9302 0.8910 1.0130 1.0165 0.9121 0.9202 0.9381 0.9431 0.9344 0.9273 0.8799 1.0208 1.0221 0.9388 0.9297 0.9409 0.9368 0.9267 0.9338 0.8869 1.0178 1.0177 0.9072 0.9233 0.9380 0.9419 0.9320 0.9287 0.8779 1.0183 1.0197 0.9373 0.9384 0.9407 0.9404 0.9086 0.9365 0.8870 1.0107 1.0284 0.9380 0.9206 0.9306 0.9385 0.9183 0.9407 0.8773 1.0209 1.0190 0.9370 0.9314 0.9411 0.9385 0.9229 0.9301 2.7320 1.0758 0.9017 0.9008 0.9026</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="115">0 1 0 2 0 3 0 104 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 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 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 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="natural" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:occup" size="211">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99997 1.99997 1.99996 1.99994 1.99994 1.99993 1.99954 1.99922 1.99825 1.99791 1.99172 1.99067 1.00000 1.00000 1.00000 0.00933 0.00828 0.00209 0.00175 0.00078 0.00046 0.00007 0.00006 0.00006 0.00004 0.00003 0.00003 0.00000</array>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.187639625</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4005.599400725560</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">3.731237491 -3.771840872 -0.040603381 -1.115279954 0.878476038 -0.236803915 13.205828082 -10.453573414 2.752254668</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.762721572</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.022280167</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">732.74</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-4005.59940073</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.95967199</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.05323964</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-4004.58365655</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.05607218</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.95967199</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">1.01574417</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-4004.58365655</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-4004.58271234</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00130891</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.09538537</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01819138</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02169192</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.13657758</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-4004.58271234</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.13657758</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-4004.71928993</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.88011080</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
