<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:o="http://www.iochem-bd.org/dictionary/orca/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">14s9p5d1f 10s7p1d 7s4p1d 4s1p 7s4p1d 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">5s3p2d1f 4s3p1d 3s2p1d 2s1p 3s2p1d 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="37">Fe P P N N H H H C H C H H C C H C H H H H H C O O C C C H H H H H H H C H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="37">1 2 2 3 3 4 4 4 5 4 5 4 4 5 5 4 5 4 4 4 4 4 5 6 6 5 5 5 4 4 4 4 4 4 4 5 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Fe" id="a1" x3="-1.287279" y3="-0.056735" z3="-0.405041"/>
                  <atom elementType="P" id="a2" x3="-1.26131" y3="-1.711893" z3="-1.910683"/>
                  <atom elementType="P" id="a3" x3="-1.28681" y3="1.889954" z3="-1.499653"/>
                  <atom elementType="N" id="a4" x3="-0.980695" y3="-1.507193" z3="0.877815"/>
                  <atom elementType="N" id="a5" x3="-0.932709" y3="1.030354" z3="1.164607"/>
                  <atom elementType="H" id="a6" x3="-0.679983" y3="-1.794499" z3="2.958019"/>
                  <atom elementType="H" id="a7" x3="-0.904191" y3="0.808208" z3="3.277212"/>
                  <atom elementType="H" id="a8" x3="-2.232816" y3="-1.051265" z3="2.467696"/>
                  <atom elementType="C" id="a9" x3="-1.152094" y3="-1.093628" z3="2.247236"/>
                  <atom elementType="H" id="a10" x3="0.546522" y3="0.209726" z3="2.436545"/>
                  <atom elementType="C" id="a11" x3="-0.556024" y3="0.311619" z3="2.351557"/>
                  <atom elementType="H" id="a12" x3="0.039228" y3="-3.288621" z3="1.190134"/>
                  <atom elementType="H" id="a13" x3="-0.544116" y3="2.928887" z3="1.940335"/>
                  <atom elementType="C" id="a14" x3="-0.356545" y3="-2.554829" z3="0.468754"/>
                  <atom elementType="C" id="a15" x3="-0.794759" y3="2.346152" z3="1.038611"/>
                  <atom elementType="H" id="a16" x3="0.361485" y3="-3.606282" z3="-1.312115"/>
                  <atom elementType="C" id="a17" x3="-0.037624" y3="-2.656716" z3="-0.942157"/>
                  <atom elementType="H" id="a18" x3="0.701415" y3="-1.5557" z3="-0.949324"/>
                  <atom elementType="H" id="a19" x3="-0.339705" y3="2.062933" z3="-2.549628"/>
                  <atom elementType="H" id="a20" x3="-2.42938" y3="2.361586" z3="-2.211733"/>
                  <atom elementType="H" id="a21" x3="-0.678772" y3="-1.626892" z3="-3.200526"/>
                  <atom elementType="H" id="a22" x3="-2.356507" y3="-2.567283" z3="-2.224813"/>
                  <atom elementType="C" id="a23" x3="-3.015002" y3="0.015358" z3="-0.189699"/>
                  <atom elementType="O" id="a24" x3="-4.153664" y3="0.081235" z3="-0.06029"/>
                  <atom elementType="O" id="a25" x3="0.703096" y3="-0.236662" z3="-0.840653"/>
                  <atom elementType="C" id="a26" x3="1.794705" y3="0.411245" z3="-0.249374"/>
                  <atom elementType="C" id="a27" x3="2.76119" y3="-0.610425" z3="0.338855"/>
                  <atom elementType="C" id="a28" x3="2.482885" y3="1.313526" z3="-1.263752"/>
                  <atom elementType="H" id="a29" x3="1.433232" y3="1.05217" z3="0.576586"/>
                  <atom elementType="H" id="a30" x3="2.259681" y3="-1.2386" z3="1.091647"/>
                  <atom elementType="H" id="a31" x3="3.153793" y3="-1.272469" z3="-0.450728"/>
                  <atom elementType="H" id="a32" x3="3.617281" y3="-0.117908" z3="0.825199"/>
                  <atom elementType="H" id="a33" x3="1.788193" y3="2.089181" z3="-1.616606"/>
                  <atom elementType="H" id="a34" x3="3.358786" y3="1.818049" z3="-0.825664"/>
                  <atom elementType="H" id="a35" x3="2.816832" y3="0.723621" z3="-2.132553"/>
                  <atom elementType="C" id="a36" x3="-0.949529" y3="3.004563" z3="-0.166679"/>
                  <atom elementType="H" id="a37" x3="-0.88881" y3="4.089234" z3="-0.249137"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C10H20FeN2O2P2">
                  <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.9117219999999</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C9H20N2OP2.CO.Fe/c1-8(2)12-15-9(14)7-11-4-3-10-5-6-13;1-2;/h5-9H,3-4,13-14H2,1-2H3;;/q-2;;+2/rC10H20FeN2O2P2/c1-9(2)15-11(8-14)12(5-6-16-11)3-4-13(11)7-10(17-11)18-15/h5-7,9-10H,3-4,16-17H2,1-2H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,11,9,15,36,14,26,17,5,4,25,3,2,18;23,24;1/E:(1,2);;/CRV:5.3,6.3,7.3,10-1,11-1,15.2;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HCH2HHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;s17;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-1.2873,-.0567,-.405;-1.2613,-1.7119,-1.9107;-1.2868,1.89,-1.4997;-.9807,-1.5072,.8778;-.9327,1.0304,1.1646;-.68,-1.7945,2.958;-.9042,.8082,3.2772;-2.2328,-1.0513,2.4677;-1.1521,-1.0936,2.2472;.5465,.2097,2.4365;-.556,.3116,2.3516;.0392,-3.2886,1.1901;-.5441,2.9289,1.9403;-.3565,-2.5548,.4688;-.7948,2.3462,1.0386;.3615,-3.6063,-1.3121;-.0376,-2.6567,-.9422;.7014,-1.5557,-.9493;-.3397,2.0629,-2.5496;-2.4294,2.3616,-2.2117;-.6788,-1.6269,-3.2005;-2.3565,-2.5673,-2.2248;-3.015,.0154,-.1897;-4.1537,.0812,-.0603;.7031,-.2367,-.8407;1.7947,.4112,-.2494;2.7612,-.6104,.3389;2.4829,1.3135,-1.2638;1.4332,1.0522,.5766;2.2597,-1.2386,1.0916;3.1538,-1.2725,-.4507;3.6173,-.1179,.8252;1.7882,2.0892,-1.6166;3.3588,1.818,-.8257;2.8168,.7236,-2.1326;-.9495,3.0046,-.1667;-.8888,4.0892,-.2491;/R:/0/N:27,28,11,9,15,36,14,23,26,17,1,5,4,24,25,3,2,18/E:(1,2)/CRV:5.3,6.3,7.3,8.2,14.1,15.3,16.4,17.4,18.2</scalar>
</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">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</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">1097</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="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">reaction-5_nebtsh_cc_freq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">166</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">363</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2218.9478603086 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</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">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.411e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.019 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.009 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.029 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 EnGrad Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  <atom elementType="C" id="a17" x3="-0.037624" y3="-2.656716" z3="-0.942157"/>
                  <atom elementType="H" id="a18" x3="0.701415" y3="-1.5557" z3="-0.949324"/>
                  <atom elementType="H" id="a19" x3="-0.339705" y3="2.062933" z3="-2.549628"/>
                  <atom elementType="H" id="a20" x3="-2.42938" y3="2.361586" z3="-2.211733"/>
                  <atom elementType="H" id="a21" x3="-0.678772" y3="-1.626892" z3="-3.200526"/>
                  <atom elementType="H" id="a22" x3="-2.356507" y3="-2.567283" z3="-2.224813"/>
                  <atom elementType="C" id="a23" x3="-3.015002" y3="0.015358" z3="-0.189699"/>
                  <atom elementType="O" id="a24" x3="-4.153664" y3="0.081235" z3="-0.06029"/>
                  <atom elementType="O" id="a25" x3="0.703096" y3="-0.236662" z3="-0.840653"/>
                  <atom elementType="C" id="a26" x3="1.794705" y3="0.411245" z3="-0.249374"/>
                  <atom elementType="C" id="a27" x3="2.76119" y3="-0.610425" z3="0.338855"/>
                  <atom elementType="C" id="a28" x3="2.482885" y3="1.313526" z3="-1.263752"/>
                  <atom elementType="H" id="a29" x3="1.433232" y3="1.05217" z3="0.576586"/>
                  <atom elementType="H" id="a30" x3="2.259681" y3="-1.2386" z3="1.091647"/>
                  <atom elementType="H" id="a31" x3="3.153793" y3="-1.272469" z3="-0.450728"/>
                  <atom elementType="H" id="a32" x3="3.617281" y3="-0.117908" z3="0.825199"/>
                  <atom elementType="H" id="a33" x3="1.788193" y3="2.089181" z3="-1.616606"/>
                  <atom elementType="H" id="a34" x3="3.358786" y3="1.818049" z3="-0.825664"/>
                  <atom elementType="H" id="a35" x3="2.816832" y3="0.723621" z3="-2.132553"/>
                  <atom elementType="C" id="a36" x3="-0.949529" y3="3.004563" z3="-0.166679"/>
                  <atom elementType="H" id="a37" x3="-0.88881" y3="4.089234" z3="-0.249137"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C10H20FeN2O2P2">
                  <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.9117219999999</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C9H20N2OP2.CO.Fe/c1-8(2)12-15-9(14)7-11-4-3-10-5-6-13;1-2;/h5-9H,3-4,13-14H2,1-2H3;;/q-2;;+2/rC10H20FeN2O2P2/c1-9(2)15-11(8-14)12(5-6-16-11)3-4-13(11)7-10(17-11)18-15/h5-7,9-10H,3-4,16-17H2,1-2H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,11,9,15,36,14,26,17,5,4,25,3,2,18;23,24;1/E:(1,2);;/CRV:5.3,6.3,7.3,10-1,11-1,15.2;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HCH2HHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;s17;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-1.2873,-.0567,-.405;-1.2613,-1.7119,-1.9107;-1.2868,1.89,-1.4997;-.9807,-1.5072,.8778;-.9327,1.0304,1.1646;-.68,-1.7945,2.958;-.9042,.8082,3.2772;-2.2328,-1.0513,2.4677;-1.1521,-1.0936,2.2472;.5465,.2097,2.4365;-.556,.3116,2.3516;.0392,-3.2886,1.1901;-.5441,2.9289,1.9403;-.3565,-2.5548,.4688;-.7948,2.3462,1.0386;.3615,-3.6063,-1.3121;-.0376,-2.6567,-.9422;.7014,-1.5557,-.9493;-.3397,2.0629,-2.5496;-2.4294,2.3616,-2.2117;-.6788,-1.6269,-3.2005;-2.3565,-2.5673,-2.2248;-3.015,.0154,-.1897;-4.1537,.0812,-.0603;.7031,-.2367,-.8407;1.7947,.4112,-.2494;2.7612,-.6104,.3389;2.4829,1.3135,-1.2638;1.4332,1.0522,.5766;2.2597,-1.2386,1.0916;3.1538,-1.2725,-.4507;3.6173,-.1179,.8252;1.7882,2.0892,-1.6166;3.3588,1.818,-.8257;2.8168,.7236,-2.1326;-.9495,3.0046,-.1667;-.8888,4.0892,-.2491;/R:/0/N:27,28,11,9,15,36,14,23,26,17,1,5,4,24,25,3,2,18/E:(1,2)/CRV:5.3,6.3,7.3,8.2,14.1,15.3,16.4,17.4,18.2</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2597.39322587</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2218.94786031</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4816.34108617</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-7998.27640741</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3181.93532123</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-5184.02355625</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">2586.63033038</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00416097</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">83.000009970571</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">83.000009970571</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">166.000019941143</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-140.547936944741</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-6.048616788133</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-146.596553732875</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="363">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="363">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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</array>
                     <array dataType="xsd:double" dictRef="cc:energy" size="363" units="nonsi:electronvolt">-6976.0830 -2101.5426 -2100.9838 -820.4553 -707.2544 -707.1322 -707.1086 -524.3647 -521.5090 -392.2772 -390.9350 -280.9946 -280.2525 -279.5186 -279.2085 -279.1302 -279.0945 -278.3667 -277.8947 -277.6199 -277.3910 -180.6676 -180.0997 -130.0531 -130.0470 -129.9867 -129.4835 -129.4745 -129.4365 -94.3564 -60.7089 -60.4601 -60.3763 -30.8221 -26.7237 -26.2458 -24.9593 -22.1399 -20.8917 -20.5197 -19.5955 -18.6382 -18.1054 -17.6092 -16.6977 -15.9096 -15.5127 -15.2473 -14.7675 -14.2366 -13.8505 -13.3011 -13.1493 -12.7671 -12.6797 -12.4897 -12.4259 -12.1072 -11.8752 -11.7748 -11.3733 -11.3342 -10.9564 -10.8170 -10.5832 -10.3932 -10.2929 -10.0830 -9.8116 -9.7913 -9.5032 -9.3645 -8.8117 -8.6278 -8.4348 -7.9745 -7.8775 -7.1946 -6.9857 -6.7066 -6.3907 -5.7721 -4.8355 -0.5528 0.1319 0.1500 0.3540 0.5274 0.9344 1.1594 1.5943 1.8165 2.0294 2.1233 2.3923 2.6628 2.8102 2.9060 3.0619 3.3649 3.5846 3.6982 3.8477 4.1340 4.2093 4.5468 4.8402 4.8526 5.0367 5.1079 5.2275 5.4269 5.9871 6.2332 6.4132 6.5784 6.8498 7.2041 7.3395 7.7972 8.2388 8.6491 8.9440 9.2295 9.5645 10.0388 10.1560 10.7470 11.2036 11.2977 11.7890 11.8433 12.1817 12.4291 12.5211 12.7124 13.1412 13.4698 13.5822 13.7617 13.9012 14.2031 14.5448 14.6208 15.1455 15.4542 15.6211 15.7769 15.8653 16.1341 16.2461 16.4711 16.6968 16.8985 16.9996 17.3125 17.4267 17.5904 17.8559 17.9634 18.0949 18.1848 18.3521 18.4976 18.6605 18.7726 18.9667 19.0355 19.1068 19.3532 19.4517 19.6403 19.7236 19.8600 20.0359 20.4022 20.4555 20.6681 20.7257 20.8283 21.1938 21.2245 21.3151 21.6727 21.9341 22.1727 22.4800 22.6474 23.0057 23.7848 24.1329 24.5200 24.7261 24.7752 25.0830 25.9950 26.8516 26.8710 27.1394 27.5983 27.9414 28.0846 28.5728 28.8361 29.1109 29.6495 30.2612 30.5546 30.6883 30.9853 31.4309 32.1465 32.7759 33.3874 33.4457 33.8265 34.3390 34.6081 34.8790 35.7149 35.8623 37.0237 37.3004 37.4904 38.4632 38.8119 39.1266 39.4346 39.7169 40.1548 40.4810 41.0971 41.6951 41.7775 41.9830 42.2561 42.5131 42.6076 42.7998 42.8818 43.3640 43.6644 43.9262 44.8032 45.0919 45.5499 45.7370 46.1218 46.4087 46.8197 47.0276 47.1240 47.5062 48.1113 48.2638 48.4413 48.6892 48.9605 49.1267 49.3074 49.6026 49.6367 49.8283 49.9965 50.4591 50.5023 50.6279 50.7940 50.8686 51.0136 51.6321 51.7082 51.9350 52.1849 52.4152 52.6126 52.8656 53.0680 53.6118 54.0024 54.2220 54.6633 54.8473 54.8838 55.4902 56.0267 56.3435 56.4153 56.7878 57.0950 57.6438 57.9657 58.3829 59.3246 59.6405 59.9448 60.1659 60.4263 60.8396 60.9953 61.2237 61.2970 62.5123 62.5819 62.8788 64.7129 65.3707 65.7026 65.9976 66.3555 66.4566 67.1337 68.2870 68.4122 69.4096 69.7450 70.1168 71.0100 71.2769 71.5286 71.8952 71.9471 72.1011 72.3089 73.1958 73.4949 74.2740 74.9560 75.7343 76.3158 77.0224 77.2565 77.8044 77.9201 78.3721 79.1875 79.6889 80.0907 80.3299 80.7641 82.0508 82.1030 82.7398 83.1633 83.7237 85.3123 86.9592 87.6001 87.7249 88.0035 89.2290 91.6609 92.1694 94.5540 97.5818 99.7936 113.2260 113.6269 114.3891 114.4920 116.2146 116.4566 121.3219</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="37">Fe P P N N H H H C H C H H C C H C H H H H H C O O C C C H H H H H H H C H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="37">-0.141162 0.293413 0.306227 -0.298913 -0.397231 0.029664 0.029905 0.057272 0.110278 0.028493 0.124920 0.042169 0.017123 0.144367 0.163666 0.063347 -0.449036 0.303043 0.005783 0.000438 0.027532 0.017884 0.267464 -0.089200 -0.536521 0.092591 -0.079100 -0.032055 0.029075 0.029814 0.035507 0.032598 0.037421 0.021102 0.022762 -0.339374 0.028735</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="37">Fe P P N N H H H C H C H H C C H C H H H H H C O O C C C H H H H H H H C H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="37">-0.453068 0.637145 0.651354 -0.024241 -0.124668 0.021768 0.021450 0.032849 0.021753 0.012206 0.019320 0.025462 0.021309 0.063403 0.027381 0.024098 -0.316313 0.083693 -0.063689 -0.067704 -0.045289 -0.057585 0.111077 -0.017256 -0.262016 0.039039 -0.085263 -0.079795 0.011330 0.018683 0.025150 0.028488 0.024810 0.024274 0.021815 -0.391149 0.020176</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="37">Fe P P N N H H H C H C H H C C H C H H H H H C O O C C C H H H H H H H C H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="37">26.1412 14.7066 14.6938 7.2989 7.3972 0.9703 0.9701 0.9427 5.8897 0.9715 5.8751 0.9578 0.9829 5.8556 5.8363 0.9367 6.4490 0.6970 0.9942 0.9996 0.9725 0.9821 5.7325 8.0892 8.5365 5.9074 6.0791 6.0321 0.9709 0.9702 0.9645 0.9674 0.9626 0.9789 0.9772 6.3394 0.9713</array>
                     <array dataType="xsd:double" dictRef="o:za" size="37">26.0000 15.0000 15.0000 7.0000 7.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 8.0000 8.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="37">-0.1412 0.2934 0.3062 -0.2989 -0.3972 0.0297 0.0299 0.0573 0.1103 0.0285 0.1249 0.0422 0.0171 0.1444 0.1637 0.0633 -0.4490 0.3030 0.0058 0.0004 0.0275 0.0179 0.2675 -0.0892 -0.5365 0.0926 -0.0791 -0.0321 0.0291 0.0298 0.0355 0.0326 0.0374 0.0211 0.0228 -0.3394 0.0287</array>
                     <array dataType="xsd:double" dictRef="o:va" size="37">5.4917 3.7679 3.8964 3.3307 3.2428 0.9864 0.9781 0.9839 3.9559 0.9833 3.9554 0.9926 0.9886 3.8763 3.9611 0.9846 3.6178 0.9339 0.9627 0.9594 0.9693 0.9623 3.6667 2.5221 2.0075 4.1227 3.9580 3.9316 0.9702 0.9908 0.9921 0.9872 0.9987 0.9880 0.9983 3.7345 0.9926</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="37">5.4917 3.7679 3.8964 3.3307 3.2428 0.9864 0.9781 0.9839 3.9559 0.9833 3.9554 0.9926 0.9886 3.8763 3.9611 0.9846 3.6178 0.9339 0.9627 0.9594 0.9693 0.9623 3.6667 2.5221 2.0075 4.1227 3.9580 3.9316 0.9702 0.9908 0.9921 0.9872 0.9987 0.9880 0.9983 3.7345 0.9926</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="37">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</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="42">0.8293 0.9176 0.6295 0.7429 1.3767 0.1788 0.4868 1.0232 0.9267 0.9133 0.8973 0.9096 1.0843 0.9634 1.6548 0.9963 1.3564 0.1131 0.9435 0.9367 0.9366 1.0571 0.9216 0.9594 0.9552 1.1022 1.5197 0.9428 0.4760 0.4144 2.3049 0.9608 1.0731 1.0658 0.9126 0.9631 0.9597 0.9623 0.9619 0.9594 0.9605 0.9539</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="42">0 1 0 2 0 3 0 4 0 22 0 23 0 24 1 16 1 20 1 21 2 18 2 19 2 35 3 8 3 13 4 10 4 14 4 35 5 8 6 10 7 8 8 10 9 10 11 13 12 14 13 16 14 35 15 16 16 17 17 24 22 23 24 25 25 26 25 27 25 28 26 29 26 30 26 31 27 32 27 33 27 34 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.052144576</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.445370442020</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">24.65510 -24.39347 0.26164 0.10220 -1.18407 -1.08188 6.61232 -6.39558 0.21673</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.13397</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.88232</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">318.08</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-2597.44537044</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.29020268</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.01632063</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">-2597.13601458</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01915317</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.29020268</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.30935586</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2597.13601458</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-2597.13507037</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.02798587</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01566710</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051006</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06416303</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-2597.13507037</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.06416303</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-2597.19923341</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.24613703</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
