<?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="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="104">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="104">Fe P P P N C C C H C H C C 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 C C H C H C C 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 C C H C H C C 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="104">1 2 2 2 3 4 4 4 5 4 5 4 4 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 4 4 5 4 5 4 4 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 4 4 5 4 5 4 4 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="-0.051529"
                        y3="-0.018472"
                        z3="0.133968"/>
                  <atom elementType="P"
                        id="a2"
                        x3="2.244562"
                        y3="-0.079534"
                        z3="0.67113"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-1.149281"
                        y3="-1.997345"
                        z3="0.674086"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-1.245649"
                        y3="1.896145"
                        z3="0.778049"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.001068"
                        y3="-0.077582"
                        z3="2.696676"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.196957"
                        y3="0.912395"
                        z3="2.217066"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.041522"
                        y3="0.853839"
                        z3="3.019532"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.92717"
                        y3="1.696485"
                        z3="4.125875"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.034008"
                        y3="1.652079"
                        z3="4.74694"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.941189"
                        y3="2.600215"
                        z3="4.43625"/>
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                        id="a11"
                        x3="1.824247"
                        y3="3.258069"
                        z3="5.298268"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.108395"
                        y3="2.662875"
                        z3="3.669959"/>
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                        id="a13"
                        x3="3.217276"
                        y3="1.796752"
                        z3="2.574554"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.125589"
                        y3="1.83764"
                        z3="1.972849"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.205387"
                        y3="3.640288"
                        z3="3.982796"/>
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                        id="a16"
                        x3="4.213108"
                        y3="4.467403"
                        z3="3.256751"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.193055"
                        y3="3.16122"
                        z3="3.936871"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.079723"
                        y3="4.075888"
                        z3="4.982051"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.196804"
                        y3="-1.616017"
                        z3="1.20463"/>
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                        id="a20"
                        x3="2.410028"
                        y3="-2.234358"
                        z3="1.659339"/>
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                        x3="3.804506"
                        y3="-2.403873"
                        z3="0.046845"/>
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                        y3="-2.554453"
                        z3="-0.786219"/>
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                        y3="-3.396719"
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                        x3="4.707678"
                        y3="-1.912334"
                        z3="-0.339482"/>
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                        y3="-1.33074"
                        z3="2.260658"/>
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                        y3="-0.629344"
                        z3="1.888943"/>
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                        x3="4.77192"
                        y3="-2.268853"
                        z3="2.523147"/>
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                        id="a28"
                        x3="3.832152"
                        y3="-0.914341"
                        z3="3.180379"/>
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                        x3="3.362505"
                        y3="0.883754"
                        z3="-0.473198"/>
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                        z3="-0.056716"/>
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                        z3="-0.621478"/>
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                        z3="-1.092415"/>
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                        z3="-1.279144"/>
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                        z3="0.32727"/>
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                        y3="0.239809"
                        z3="-1.863006"/>
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                        y3="-0.745354"
                        z3="-1.886179"/>
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                        id="a37"
                        x3="3.936738"
                        y3="0.88998"
                        z3="-2.555136"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.358477"
                        y3="0.134785"
                        z3="-2.256538"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-0.239117"
                        y3="-2.475824"
                        z3="2.197702"/>
                  <atom elementType="C"
                        id="a40"
                        x3="0.303073"
                        y3="-1.450451"
                        z3="2.994592"/>
                  <atom elementType="C"
                        id="a41"
                        x3="1.119653"
                        y3="-1.77491"
                        z3="4.0800"/>
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                        y3="-0.978329"
                        z3="4.695442"/>
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                        z3="4.376241"/>
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                        y3="-5.579009"
                        z3="3.919842"/>
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                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a78 a101" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a95" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a85 a91" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a91 a94" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
                  <bond atomRefs2="a95 a97" order="S"/>
                  <bond atomRefs2="a95 a96" order="S"/>
                  <bond atomRefs2="a97 a99" order="S"/>
                  <bond atomRefs2="a97 a98" order="S"/>
                  <bond atomRefs2="a97 a100" order="S"/>
                  <bond atomRefs2="a101 a103" order="S"/>
                  <bond atomRefs2="a101 a104" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
               </bondArray>
               <formula concise="C39H60FeNP3">
                  <atomArray count="39 60 1 1 3" elementType="C H Fe N P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">631.190283</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C39H60NP3.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;/h16-30H,1-15H3;/rC39H60FeNP3/c1-25(2)42(26(3)4)37-22-31(13)16-19-34(37)41-35-20-17-32(14)23-38(35)43(27(5)6,28(7)8)40(42)44(29(9)10,30(11)12)39-24-33(15)18-21-36(39)41/h16-30H,1-15H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,31,35,54,58,64,68,81,97,87,91,15,48,101,10,43,76,8,41,74,13,46,79,19,29,52,62,95,85,12,45,78,7,40,73,6,39,72,5,2,3,4;1/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27,28,29,30)(31,32,33)(34,35,36)(37,38,39)(41,42,43);/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3;/rA:104nFeP4P4P4NC3C3C3HC3HC3C3HCHHHCHCHHHCHHHCHCHHHCHHHC3C3C3HC3HC3C3HCHHHCHCHHHCHHHCHCHHHCHHHC3C3C3HC3HC3C3HCHHHCHCHHHCHHHCHCHHHCHHH/rB:s1;s1;s1;;s2;s5s6;s7;s8;s8;s10;s10;s6s12;s13;s12;s15;s15;s15;s2;s19;s19;s21;s21;s21;s19;s25;s25;s25;s2;s29;s29;s31;s31;s31;s29;s35;s35;s35;s3;s5s39;s40;s41;s41;s43;s43;s39s45;s46;s45;s48;s48;s48;s3;s52;s52;s54;s54;s54;s52;s58;s58;s58;s3;s62;s62;s64;s64;s64;s62;s68;s68;s68;s4;s5s72;s73;s74;s74;s76;s76;s72s78;s79;;s81;s81;s81;s4;s85;s85;s87;s87;s87;s85;s91;s91;s91;s4s81;s95;s95;s97;s97;s97;s78;s101;s101;s101;/rC:-.0515,-.0185,.134;2.2446,-.0795,.6711;-1.1493,-1.9973,.6741;-1.2456,1.8961,.778;-.0011,-.0776,2.6967;2.197,.9124,2.2171;1.0415,.8538,3.0195;.9272,1.6965,4.1259;.034,1.6521,4.7469;1.9412,2.6002,4.4363;1.8242,3.2581,5.2983;3.1084,2.6629,3.67;3.2173,1.7968,2.5746;4.1256,1.8376,1.9728;4.2054,3.6403,3.9828;4.2131,4.4674,3.2568;5.1931,3.1612,3.9369;4.0797,4.0759,4.9821;3.1968,-1.616,1.2046;2.41,-2.2344,1.6593;3.8045,-2.4039,.0468;3.1089,-2.5545,-.7862;4.1054,-3.3967,.4127;4.7077,-1.9123,-.3395;4.2596,-1.3307,2.2607;5.0212,-.6293,1.8889;4.7719,-2.2689,2.5231;3.8322,-.9143,3.1804;3.3625,.8838,-.4732;4.3816,.8904,-.0567;2.8434,2.3117,-.6215;1.8506,2.2985,-1.0924;3.5147,2.8836,-1.2791;2.7574,2.8532,.3273;3.3815,.2398,-1.863;3.8546,-.7454,-1.8862;3.9367,.89,-2.5551;2.3585,.1348,-2.2565;-.2391,-2.4758,2.1977;.3031,-1.4505,2.9946;1.1197,-1.7749,4.08;1.5348,-.9783,4.6954;1.4087,-3.1036,4.3762;2.0557,-3.3336,5.2237;.8701,-4.1441,3.6111;.0429,-3.8038,2.5344;-.3681,-4.6114,1.929;1.1903,-5.579,3.9198;2.2267,-5.8196,3.6391;.5293,-6.2632,3.3731;1.0903,-5.7879,4.994;-.9241,-3.4517,-.4667;-1.2671,-4.3617,.047;-1.7585,-3.2633,-1.733;-2.8351,-3.3418,-1.5433;-1.4958,-4.0409,-2.4652;-1.5634,-2.286,-2.2012;.5521,-3.596,-.8182;.915,-2.7003,-1.344;.6988,-4.4593,-1.4843;1.1799,-3.745,.069;-2.9371,-2.0469,1.233;-2.9042,-1.4322,2.1431;-3.879,-1.3545,.2521;-3.4639,-.4027,-.1005;-4.8372,-1.1388,.7473;-4.0948,-1.9741,-.6275;-3.4261,-3.4379,1.619;-3.5002,-4.1004,.7449;-4.4305,-3.3672,2.0634;-2.7693,-3.9163,2.3581;-2.023,1.2789,2.3224;-1.3238,.3269,3.0858;-1.9359,-.2475,4.2031;-1.3949,-.9872,4.7911;-3.2386,.0925,4.5532;-3.7002,-.3824,5.4199;-3.9611,1.0289,3.8053;-3.327,1.6131,2.7038;-3.8917,2.3329,2.115;.0332,4.3308,.0965;.3933,3.7504,-.761;.8355,5.025,.386;-.816,4.9361,-.2412;-2.6889,2.3566,-.3242;-3.4239,1.5759,-.0783;-3.3728,3.7099,-.1378;-3.6814,3.906,.8953;-4.2791,3.7377,-.7612;-2.7344,4.5409,-.4585;-2.2713,2.1509,-1.7819;-1.4859,2.8581,-2.0835;-3.1344,2.3079,-2.4459;-1.8939,1.1321,-1.9552;-.3304,3.4527,1.2933;.6051,3.0357,1.6924;-.9956,4.2525,2.4076;-1.9516,4.6883,2.09;-.3353,5.0809,2.707;-1.1802,3.6363,3.2967;-5.3663,1.4042,4.1808;-5.3787,2.0172,5.0947;-5.9769,.5133,4.3818;-5.8527,1.9819,3.3848;/R:/0/N:21,25,31,35,54,58,64,68,81,97,87,91,15,48,101,10,43,76,8,41,74,13,46,79,19,29,52,62,95,85,12,45,78,7,40,73,6,39,72,1,5,2,3,4/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27,28,29,30)(31,32,33)(34,35,36)(37,38,39)(42,43,44)/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,42.4,43.4,44.4</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">4098</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">mab193-ox</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">370</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">795</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8039.4820257305 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">1.925e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.150 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">0.124 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.279 sec</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">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">4098</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">mab193-ox</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">370</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">795</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8021.7566955909 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">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">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">1.915e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.131 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">0.125 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.261 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="12">PBE0 D4 DKH2 RIJCOSX 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 1000</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="-0.051529"
                                 y3="-0.018472"
                                 z3="0.133968">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="2.244562"
                                 y3="-0.079534"
                                 z3="0.67113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-1.149281"
                                 y3="-1.997345"
                                 z3="0.674086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-1.245649"
                                 y3="1.896145"
                                 z3="0.778049">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.001068"
                                 y3="-0.077582"
                                 z3="2.696676">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.196957"
                                 y3="0.912395"
                                 z3="2.217066">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.041522"
                                 y3="0.853839"
                                 z3="3.019532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.92717"
                                 y3="1.696485"
                                 z3="4.125875">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.034008"
                                 y3="1.652079"
                                 z3="4.74694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.941189"
                                 y3="2.600215"
                                 z3="4.43625">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.824247"
                                 y3="3.258069"
                                 z3="5.298268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.108395"
                                 y3="2.662875"
                                 z3="3.669959">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.217276"
                                 y3="1.796752"
                                 z3="2.574554">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.125589"
                                 y3="1.83764"
                                 z3="1.972849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.205387"
                                 y3="3.640288"
                                 z3="3.982796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.213108"
                                 y3="4.467403"
                                 z3="3.256751">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.193055"
                                 y3="3.16122"
                                 z3="3.936871">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="C"
                                 id="a95"
                                 x3="-0.330368"
                                 y3="3.452684"
                                 z3="1.29327">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a96"
                                 x3="0.60508"
                                 y3="3.035739"
                                 z3="1.692361">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a97"
                                 x3="-0.995555"
                                 y3="4.25251"
                                 z3="2.407628">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a98"
                                 x3="-1.951572"
                                 y3="4.688257"
                                 z3="2.089951">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a99"
                                 x3="-0.335298"
                                 y3="5.080938"
                                 z3="2.707049">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a100"
                                 x3="-1.180169"
                                 y3="3.636271"
                                 z3="3.296663">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="C"
                                 id="a101"
                                 x3="-5.366298"
                                 y3="1.404241"
                                 z3="4.180789">
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                           </atom>
                           <atom elementType="H"
                                 id="a102"
                                 x3="-5.378724"
                                 y3="2.017156"
                                 z3="5.094671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a103"
                                 x3="-5.976909"
                                 y3="0.513255"
                                 z3="4.38179">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a104"
                                 x3="-5.852687"
                                 y3="1.981899"
                                 z3="3.384785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a62" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a85" order="S"/>
                           <bond atomRefs2="a4 a72" order="S"/>
                           <bond atomRefs2="a4 a95" order="S"/>
                           <bond atomRefs2="a5 a73" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a39 a46" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
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                           <bond atomRefs2="a52 a58" order="S"/>
                           <bond atomRefs2="a54 a57" order="S"/>
                           <bond atomRefs2="a54 a56" order="S"/>
                           <bond atomRefs2="a54 a55" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                           <bond atomRefs2="a58 a61" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a62 a63" order="S"/>
                           <bond atomRefs2="a62 a68" order="S"/>
                           <bond atomRefs2="a62 a64" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a72 a79" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                           <bond atomRefs2="a76 a77" order="S"/>
                           <bond atomRefs2="a76 a78" order="S"/>
                           <bond atomRefs2="a78 a101" order="S"/>
                           <bond atomRefs2="a78 a79" order="S"/>
                           <bond atomRefs2="a79 a80" order="S"/>
                           <bond atomRefs2="a81 a84" order="S"/>
                           <bond atomRefs2="a81 a95" order="S"/>
                           <bond atomRefs2="a81 a83" order="S"/>
                           <bond atomRefs2="a81 a82" order="S"/>
                           <bond atomRefs2="a85 a91" order="S"/>
                           <bond atomRefs2="a85 a87" order="S"/>
                           <bond atomRefs2="a85 a86" order="S"/>
                           <bond atomRefs2="a87 a88" order="S"/>
                           <bond atomRefs2="a87 a90" order="S"/>
                           <bond atomRefs2="a87 a89" order="S"/>
                           <bond atomRefs2="a91 a92" order="S"/>
                           <bond atomRefs2="a91 a94" order="S"/>
                           <bond atomRefs2="a91 a93" order="S"/>
                           <bond atomRefs2="a95 a97" order="S"/>
                           <bond atomRefs2="a95 a96" order="S"/>
                           <bond atomRefs2="a97 a99" order="S"/>
                           <bond atomRefs2="a97 a98" order="S"/>
                           <bond atomRefs2="a97 a100" order="S"/>
                           <bond atomRefs2="a101 a103" order="S"/>
                           <bond atomRefs2="a101 a104" order="S"/>
                           <bond atomRefs2="a101 a102" order="S"/>
                        </bondArray>
                        <formula concise="C39H60FeNP3">
                           <atomArray count="39 60 1 1 3" elementType="C H Fe N P"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">631.190283</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C39H60NP3.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;/h16-30H,1-15H3;/rC39H60FeNP3/c1-25(2)42(26(3)4)37-22-31(13)16-19-34(37)41-35-20-17-32(14)23-38(35)43(27(5)6,28(7)8)40(42)44(29(9)10,30(11)12)39-24-33(15)18-21-36(39)41/h16-30H,1-15H3">
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                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">5</scalar>
                     <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>
                     </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"
                              x3="-0.05438"
                              y3="-0.013139"
                              z3="0.166582"/>
                        <atom elementType="P"
                              id="a2"
                              x3="2.254723"
                              y3="-0.078073"
                              z3="0.681778"/>
                        <atom elementType="P"
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                              x3="-1.158631"
                              y3="-2.009089"
                              z3="0.684869"/>
                        <atom elementType="P"
                              id="a4"
                              x3="-1.254647"
                              y3="1.912697"
                              z3="0.799439"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.004134"
                              y3="-0.074675"
                              z3="2.689073"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.190072"
                              y3="0.93222"
                              z3="2.210969"/>
                        <atom elementType="C"
                              id="a7"
                              x3="1.033837"
                              y3="0.868392"
                              z3="3.012404"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.914518"
                              y3="1.708961"
                              z3="4.118634"/>
                        <atom elementType="H"
                              id="a9"
                              x3="0.021989"
                              y3="1.661101"
                              z3="4.740115"/>
                        <atom elementType="C"
                              id="a10"
                              x3="1.927301"
                              y3="2.612265"
                              z3="4.430054"/>
                        <atom elementType="H"
                              id="a11"
                              x3="1.808835"
                              y3="3.267433"
                              z3="5.293258"/>
                        <atom elementType="C"
                              id="a12"
                              x3="3.095734"
                              y3="2.679715"
                              z3="3.663921"/>
                        <atom elementType="C"
                              id="a13"
                              x3="3.207156"
                              y3="1.820969"
                              z3="2.564335"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.115249"
                              y3="1.865519"
                              z3="1.963327"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.190239"
                              y3="3.656447"
                              z3="3.981103"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.193911"
                              y3="4.487021"
                              z3="3.259366"/>
                        <atom elementType="H"
                              id="a17"
                              x3="5.17827"
                              y3="3.179272"
                              z3="3.930358"/>
                        <atom elementType="H"
                              id="a18"
                              x3="4.064343"
                              y3="4.085473"
                              z3="4.982783"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.181819"
                              y3="-1.62376"
                              z3="1.223532"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.388781"
                              y3="-2.234011"
                              z3="1.678681"/>
                        <atom elementType="C"
                              id="a21"
                              x3="3.790494"
                              y3="-2.419834"
                              z3="0.07172"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.100251"
                              y3="-2.570749"
                              z3="-0.765358"/>
                        <atom elementType="H"
                              id="a23"
                              x3="4.080563"
                              y3="-3.411492"
                              z3="0.446757"/>
                        <atom elementType="H"
                              id="a24"
                              x3="4.699846"
                              y3="-1.93692"
                              z3="-0.309597"/>
                        <atom elementType="C"
                              id="a25"
                              x3="4.236191"
                              y3="-1.328365"
                              z3="2.283414"/>
                        <atom elementType="H"
                              id="a26"
                              x3="5.004053"
                              y3="-0.635167"
                              z3="1.910366"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.739009"
                              y3="-2.267673"
                              z3="2.554163"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.805044"
                              y3="-0.903707"
                              z3="3.197674"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.349009"
                              y3="0.864331"
                              z3="-0.497339"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.369715"
                              y3="0.872565"
                              z3="-0.087807"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.831963"
                              y3="2.292191"
                              z3="-0.662778"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.835164"
                              y3="2.278176"
                              z3="-1.12622"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.499106"
                              y3="2.848256"
                              z3="-1.336335"/>
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                              y3="4.302267"
                              z3="2.462255"/>
                        <atom elementType="H"
                              id="a98"
                              x3="-1.99053"
                              y3="4.73593"
                              z3="2.115912"/>
                        <atom elementType="H"
                              id="a99"
                              x3="-0.396721"
                              y3="5.129296"
                              z3="2.790366"/>
                        <atom elementType="H"
                              id="a100"
                              x3="-1.251663"
                              y3="3.674637"
                              z3="3.338035"/>
                        <atom elementType="C"
                              id="a101"
                              x3="-5.36237"
                              y3="1.408596"
                              z3="4.194007"/>
                        <atom elementType="H"
                              id="a102"
                              x3="-5.352391"
                              y3="2.031221"
                              z3="5.101133"/>
                        <atom elementType="H"
                              id="a103"
                              x3="-5.963516"
                              y3="0.517469"
                              z3="4.419144"/>
                        <atom elementType="H"
                              id="a104"
                              x3="-5.866424"
                              y3="1.97674"
                              z3="3.402722"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a29" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a19" order="S"/>
                        <bond atomRefs2="a3 a62" order="S"/>
                        <bond atomRefs2="a3 a52" order="S"/>
                        <bond atomRefs2="a3 a39" order="S"/>
                        <bond atomRefs2="a4 a95" order="S"/>
                        <bond atomRefs2="a4 a85" order="S"/>
                        <bond atomRefs2="a4 a72" order="S"/>
                        <bond atomRefs2="a5 a73" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a40" order="S"/>
                        <bond atomRefs2="a6 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a35" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a46" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a48" order="S"/>
                        <bond atomRefs2="a46 a47" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a52 a54" order="S"/>
                        <bond atomRefs2="a52 a53" order="S"/>
                        <bond atomRefs2="a52 a58" order="S"/>
                        <bond atomRefs2="a54 a57" order="S"/>
                        <bond atomRefs2="a54 a56" order="S"/>
                        <bond atomRefs2="a54 a55" order="S"/>
                        <bond atomRefs2="a58 a61" order="S"/>
                        <bond atomRefs2="a58 a60" order="S"/>
                        <bond atomRefs2="a58 a59" order="S"/>
                        <bond atomRefs2="a62 a63" order="S"/>
                        <bond atomRefs2="a62 a68" order="S"/>
                        <bond atomRefs2="a62 a64" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a68 a70" order="S"/>
                        <bond atomRefs2="a68 a71" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a72 a79" order="S"/>
                        <bond atomRefs2="a72 a73" order="S"/>
                        <bond atomRefs2="a73 a74" order="S"/>
                        <bond atomRefs2="a74 a75" order="S"/>
                        <bond atomRefs2="a74 a76" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a76 a78" order="S"/>
                        <bond atomRefs2="a78 a101" order="S"/>
                        <bond atomRefs2="a78 a79" order="S"/>
                        <bond atomRefs2="a79 a80" order="S"/>
                        <bond atomRefs2="a81 a82" order="S"/>
                        <bond atomRefs2="a81 a83" order="S"/>
                        <bond atomRefs2="a81 a95" order="S"/>
                        <bond atomRefs2="a81 a84" order="S"/>
                        <bond atomRefs2="a85 a91" order="S"/>
                        <bond atomRefs2="a85 a86" order="S"/>
                        <bond atomRefs2="a85 a87" order="S"/>
                        <bond atomRefs2="a87 a89" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a87 a90" order="S"/>
                        <bond atomRefs2="a91 a92" order="S"/>
                        <bond atomRefs2="a91 a94" order="S"/>
                        <bond atomRefs2="a91 a93" order="S"/>
                        <bond atomRefs2="a95 a97" order="S"/>
                        <bond atomRefs2="a95 a96" order="S"/>
                        <bond atomRefs2="a97 a99" order="S"/>
                        <bond atomRefs2="a97 a98" order="S"/>
                        <bond atomRefs2="a97 a100" order="S"/>
                        <bond atomRefs2="a101 a103" order="S"/>
                        <bond atomRefs2="a101 a104" order="S"/>
                        <bond atomRefs2="a101 a102" order="S"/>
                     </bondArray>
                     <formula concise="C39H60FeNP3">
                        <atomArray count="39 60 1 1 3" elementType="C H Fe N P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">631.190283</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C39H60NP3.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;/h16-30H,1-15H3;/rC39H60FeNP3/c1-25(2)42(26(3)4)37-22-31(13)16-19-34(37)41-35-20-17-32(14)23-38(35)43(27(5)6,28(7)8)40-44(29(9)10,30(11)12)39-24-33(15)18-21-36(39)41/h16-30H,1-15H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,31,35,54,58,64,68,81,97,87,91,15,48,101,10,43,76,8,41,74,13,46,79,19,29,52,62,95,85,12,45,78,7,40,73,6,39,72,5,2,3,4;1/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27,28,29,30)(31,32,33)(34,35,36)(37,38,39)(41,42,43);/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3;/rA:104nFeP4PP4NC3C3C3HC3HC3C3HCHHHCHCHHHCHHHCHCHHHCHHHC3C3C3HC3HC3C3HCHHHCHCHHHCHHHCHCHHHCHHHC3C3C3HC3HC3C3HCHHHCHCHHHCHHHCHCHHHCHHH/rB:s1;;s1;;s2;s5s6;s7;s8;s8;s10;s10;s6s12;s13;s12;s15;s15;s15;s2;s19;s19;s21;s21;s21;s19;s25;s25;s25;s2;s29;s29;s31;s31;s31;s29;s35;s35;s35;s3;s5s39;s40;s41;s41;s43;s43;s39s45;s46;s45;s48;s48;s48;s3;s52;s52;s54;s54;s54;s52;s58;s58;s58;s3;s62;s62;s64;s64;s64;s62;s68;s68;s68;s4;s5s72;s73;s74;s74;s76;s76;s72s78;s79;;s81;s81;s81;s4;s85;s85;s87;s87;s87;s85;s91;s91;s91;s4s81;s95;s95;s97;s97;s97;s78;s101;s101;s101;/rC:-.0387,-.0283,.3744;2.3317,-.1133,.6677;-1.2415,-2.1063,.7161;-1.2572,2.0014,.8039;-.0145,-.0887,2.6196;2.2069,.912,2.1827;1.0378,.8495,2.9671;.901,1.6836,4.0752;.0004,1.6356,4.6843;1.9076,2.5878,4.4019;1.7768,3.2377,5.2673;3.0825,2.668,3.6467;3.2131,1.8104,2.5488;4.1281,1.8592,1.9582;4.1619,3.6571,3.9762;4.114,4.5212,3.2964;5.1591,3.2111,3.8655;4.0594,4.0336,5.0014;3.2441,-1.6539,1.2203;2.4512,-2.2604,1.6796;3.8463,-2.452,.067;3.1439,-2.6185,-.7572;4.1509,-3.4364,.4499;4.7448,-1.9624,-.3312;4.3014,-1.3435,2.2748;5.0676,-.6561,1.8879;4.8043,-2.2797,2.558;3.8718,-.9061,3.1838;3.3668,.8495,-.5357;4.3934,.8908,-.1406;2.8002,2.2588,-.6884;1.7846,2.2168,-1.1079;3.4234,2.8259,-1.3946;2.7584,2.8214,.2508;3.3658,.1657,-1.9061;3.8688,-.8048,-1.9123;3.8886,.8139,-2.6238;2.3385,.0233,-2.2739;-.2449,-2.5151,2.1947;.2959,-1.4658,2.9609;1.1176,-1.7545,4.0494;1.5317,-.9439,4.6461;1.4158,-3.0743,4.3722;2.065,-3.2784,5.2239;.8929,-4.1388,3.6281;.0598,-3.8341,2.5464;-.3451,-4.657,1.9577;1.2342,-5.5599,3.9677;2.272,-5.7882,3.6826;.5789,-6.2659,3.4432;1.1475,-5.7405,5.0477;-.9558,-3.4672,-.5039;-1.2697,-4.4063,-.0247;-1.8012,-3.2405,-1.7567;-2.8753,-3.344,-1.5652;-1.5276,-3.9908,-2.5119;-1.6191,-2.2463,-2.1916;.5278,-3.5427,-.8482;.868,-2.6173,-1.3369;.6991,-4.3708,-1.5505;1.1541,-3.7177,.0348;-3.0085,-2.1463,1.3019;-2.956,-1.5659,2.2334;-3.9736,-1.4326,.3609;-3.6278,-.4233,.11;-4.9483,-1.3361,.8596;-4.1324,-1.9843,-.5736;-3.4617,-3.5616,1.6454;-3.5534,-4.1908,.7494;-4.4534,-3.5138,2.1182;-2.7816,-4.0564,2.3516;-2.0445,1.2945,2.298;-1.3434,.3242,3.0384;-1.9397,-.2591,4.1563;-1.3994,-1.009,4.731;-3.2341,.0901,4.5264;-3.6849,-.3891,5.3958;-3.9654,1.033,3.7949;-3.3456,1.6256,2.6906;-3.9128,2.3547,2.1162;.065,4.419,.183;.4936,3.8536,-.6518;.8268,5.1339,.5248;-.7825,4.9998,-.1985;-2.6153,2.4156,-.3998;-3.3221,1.5862,-.2465;-3.3641,3.7308,-.1912;-3.7615,3.8545,.8222;-4.2171,3.7584,-.8844;-2.7348,4.5999,-.4134;-2.0722,2.3035,-1.8262;-1.3076,3.0635,-2.0353;-2.8952,2.4535,-2.5396;-1.6368,1.3131,-2.0217;-.3307,3.5279,1.359;.5924,3.1053,1.7789;-1.0436,4.3023,2.4623;-1.9905,4.7359,2.1159;-.3967,5.1293,2.7904;-1.2517,3.6746,3.338;-5.3624,1.4086,4.194;-5.3524,2.0312,5.1011;-5.9635,.5175,4.4191;-5.8664,1.9767,3.4027;/R:/0/N:54,58,64,68,21,25,31,35,81,97,87,91,48,15,101,43,10,76,41,8,74,46,13,79,52,62,19,29,95,85,45,12,78,40,7,73,39,6,72,1,5,3,2,4/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(14,15)(17,18)(20,21)(23,24)(25,26)(27,28,29,30)(32,33)(35,36)(38,39)(43,44)/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,43.4,44.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.852756073325</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.857113007116</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.860538270568</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.862106624907</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.862836403824</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.863516363826</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.863726097999</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.863826290260</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.863803184603</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.864080607724</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.864060431636</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.864148123036</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.864173574469</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.864201031176</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.864195407450</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.864202062538</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.864233577410</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.864223727639</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="104">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="104">Fe P P P N C C C H C H C C 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 C C H C H C C 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 C C H C H C C 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</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="104">-0.619323 0.839452 0.848869 0.846658 0.015594 -0.162061 0.000145 -0.144162 0.171742 -0.119520 0.166787 -0.041218 -0.120889 0.164779 -0.384190 0.164649 0.160745 0.156016 -0.273446 0.160644 -0.396536 0.146575 0.156508 0.149041 -0.394752 0.148410 0.156443 0.146690 -0.281283 0.164203 -0.395247 0.151428 0.158496 0.147117 -0.394967 0.149224 0.155764 0.152385 -0.159049 0.001429 -0.142175 0.172019 -0.115770 0.167469 -0.040156 -0.129057 0.163752 -0.384024 0.165097 0.155818 0.161332 -0.280240 0.164156 -0.394812 0.148145 0.157159 0.152485 -0.395940 0.153866 0.158714 0.147620 -0.278612 0.165111 -0.392758 0.143144 0.156309 0.148049 -0.395634 0.149097 0.158416 0.148490 -0.160993 -0.000710 -0.145002 0.172317 -0.117930 0.167276 -0.039737 -0.127749 0.162104 -0.396093 0.147327 0.157313 0.146857 -0.283661 0.162674 -0.394966 0.146867 0.159325 0.148457 -0.388272 0.151733 0.157052 0.155330 -0.275709 0.162703 -0.395562 0.147710 0.156597 0.147025 -0.384129 0.165006 0.161055 0.155564</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="104">3.754882 0.033667 0.038234 0.034546 0.041192 0.005296 0.002531 0.000839 -0.000010 0.003246 -0.000053 0.002369 0.001054 0.000037 -0.000044 0.000151 0.000116 0.000003 0.006568 0.000032 -0.000013 0.000031 0.000236 0.000012 0.001642 -0.000002 0.000757 -0.000007 0.004459 0.000977 0.002206 0.000621 -0.000163 -0.000072 0.000765 -0.000011 0.000074 0.000281 0.004412 -0.000075 0.000878 -0.000010 0.001691 0.000003 0.001224 0.001451 0.000047 0.000012 0.000081 0.000013 0.000043 0.009895 0.001328 0.000535 0.000005 0.000126 0.000308 0.002252 0.000690 0.000020 -0.000041 0.006023 -0.000204 0.001401 0.000469 -0.000014 0.000045 0.001184 0.000008 0.000843 0.000079 0.000215 0.000426 0.001076 -0.000040 0.001219 0.000022 0.001097 0.000375 0.000039 0.000122 0.000093 0.000262 -0.000001 0.006957 -0.000248 0.001643 0.000068 0.000906 -0.000043 0.002498 0.000129 0.000235 0.000524 0.008120 0.000062 0.002100 -0.000059 0.000896 0.000062 -0.000045 0.000083 0.000031 0.000002</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
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                     <array dataType="xsd:string" dictRef="cc:elementType" size="104">Fe P P P N C C C H C H C C 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 C C H C H C C 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 C C H C H C C 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</array>
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                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
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                  </module>
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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                        id="a100"
                        x3="-1.253853"
                        y3="3.676015"
                        z3="3.337746"/>
                  <atom elementType="C"
                        id="a101"
                        x3="-5.361174"
                        y3="1.409332"
                        z3="4.195951"/>
                  <atom elementType="H"
                        id="a102"
                        x3="-5.350726"
                        y3="2.032983"
                        z3="5.102368"/>
                  <atom elementType="H"
                        id="a103"
                        x3="-5.962087"
                        y3="0.518393"
                        z3="4.42242"/>
                  <atom elementType="H"
                        id="a104"
                        x3="-5.865751"
                        y3="1.976575"
                        z3="3.40435"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a62" order="S"/>
                  <bond atomRefs2="a3 a52" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a95" order="S"/>
                  <bond atomRefs2="a4 a85" order="S"/>
                  <bond atomRefs2="a4 a72" order="S"/>
                  <bond atomRefs2="a5 a73" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a72 a79" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a78 a101" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a95" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a85 a91" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a91 a94" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
                  <bond atomRefs2="a95 a97" order="S"/>
                  <bond atomRefs2="a95 a96" order="S"/>
                  <bond atomRefs2="a97 a99" order="S"/>
                  <bond atomRefs2="a97 a98" order="S"/>
                  <bond atomRefs2="a97 a100" order="S"/>
                  <bond atomRefs2="a101 a103" order="S"/>
                  <bond atomRefs2="a101 a104" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
               </bondArray>
               <formula concise="C39H60FeNP3">
                  <atomArray count="39 60 1 1 3" elementType="C H Fe N P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">631.190283</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C39H60NP3.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;/h16-30H,1-15H3;/rC39H60FeNP3/c1-25(2)42(26(3)4)37-22-31(13)16-19-34(37)41-35-20-17-32(14)23-38(35)43(27(5)6,28(7)8)40-44(29(9)10,30(11)12)39-24-33(15)18-21-36(39)41/h16-30H,1-15H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,31,35,54,58,64,68,81,97,87,91,15,48,101,10,43,76,8,41,74,13,46,79,19,29,52,62,95,85,12,45,78,7,40,73,6,39,72,5,2,3,4;1/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27,28,29,30)(31,32,33)(34,35,36)(37,38,39)(41,42,43);/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3;/rA:104nFeP4PP4NC3C3C3HC3HC3C3HCHHHCHCHHHCHHHCHCHHHCHHHC3C3C3HC3HC3C3HCHHHCHCHHHCHHHCHCHHHCHHHC3C3C3HC3HC3C3HCHHHCHCHHHCHHHCHCHHHCHHH/rB:s1;;s1;;s2;s5s6;s7;s8;s8;s10;s10;s6s12;s13;s12;s15;s15;s15;s2;s19;s19;s21;s21;s21;s19;s25;s25;s25;s2;s29;s29;s31;s31;s31;s29;s35;s35;s35;s3;s5s39;s40;s41;s41;s43;s43;s39s45;s46;s45;s48;s48;s48;s3;s52;s52;s54;s54;s54;s52;s58;s58;s58;s3;s62;s62;s64;s64;s64;s62;s68;s68;s68;s4;s5s72;s73;s74;s74;s76;s76;s72s78;s79;;s81;s81;s81;s4;s85;s85;s87;s87;s87;s85;s91;s91;s91;s4s81;s95;s95;s97;s97;s97;s78;s101;s101;s101;/rC:-.0383,-.0283,.3739;2.332,-.1137,.6684;-1.2421,-2.1052,.716;-1.2567,2.0011,.8046;-.014,-.0887,2.6201;2.2075,.9119,2.1832;1.0384,.8493,2.9677;.9017,1.6835,4.0758;.0011,1.6354,4.6849;1.908,2.5881,4.4021;1.7771,3.2382,5.2673;3.0827,2.6687,3.6464;3.2133,1.8108,2.5487;4.1281,1.8599,1.9578;4.1615,3.6585,3.9753;4.111,4.5239,3.2973;5.1591,3.2141,3.8614;4.061,4.033,5.0014;3.2441,-1.6544,1.2208;2.4508,-2.2615,1.6785;3.8483,-2.4511,.0676;3.1469,-2.6176,-.7575;4.1533,-3.4355,.4501;4.7468,-1.9604,-.3293;4.2999,-1.3446,2.2771;5.0662,-.6564,1.892;4.8029,-2.2808,2.5601;3.8688,-.9084,3.1859;3.3673,.8488,-.5353;4.394,.8903,-.1405;2.8008,2.2581,-.6885;1.7858,2.216,-1.1096;3.425,2.8254,-1.3934;2.7574,2.8205,.2508;3.3662,.1644,-1.9054;3.8698,-.8059,-1.9113;3.8883,.8125,-2.6237;2.3388,.0212,-2.2727;-.2455,-2.5149,2.1944;.2961,-1.466,2.9607;1.1182,-1.7555,4.0487;1.533,-.9452,4.6455;1.416,-3.0755,4.371;2.0655,-3.2802,5.2224;.8922,-4.1395,3.6268;.0588,-3.8341,2.5457;-.3468,-4.6566,1.9568;1.2331,-5.5609,3.9658;2.2705,-5.7897,3.6796;.5769,-6.2664,3.4418;1.1473,-5.7417,5.0458;-.9559,-3.4654,-.5048;-1.269,-4.4051,-.0264;-1.8016,-3.2383,-1.7574;-2.8755,-3.3435,-1.5658;-1.5271,-3.9873,-2.5135;-1.6209,-2.2433,-2.191;.5277,-3.5395,-.8494;.8671,-2.6138,-1.3379;.6996,-4.3674,-1.5519;1.1543,-3.7143,.0335;-3.009,-2.1453,1.3017;-2.9567,-1.5642,2.2327;-3.9744,-1.4326,.36;-3.6294,-.423,.1091;-4.9495,-1.337,.8582;-4.1321,-1.9846,-.5744;-3.4619,-3.5605,1.6462;-3.5542,-4.1899,.7504;-4.4532,-3.5126,2.1199;-2.7812,-4.055,2.352;-2.0439,1.2947,2.299;-1.3428,.3242,3.0391;-1.9389,-.259,4.1571;-1.3984,-1.0089,4.7317;-3.2331,.0904,4.5277;-3.6837,-.3888,5.3972;-3.9644,1.0335,3.7964;-3.3448,1.626,2.6921;-3.912,2.3552,2.1177;.0645,4.4194,.1833;.4942,3.8539,-.6508;.8255,5.1349,.5254;-.7831,4.9994,-.1992;-2.6149,2.4135,-.3995;-3.3219,1.5846,-.2444;-3.3631,3.7294,-.1931;-3.7602,3.855,.8202;-4.2161,3.7566,-.8864;-2.7331,4.5977,-.4166;-2.0723,2.2984,-1.8259;-1.3077,3.0579,-2.037;-2.8955,2.4469,-2.5393;-1.637,1.3076,-2.0195;-.3317,3.5286,1.3594;.5913,3.1067,1.7803;-1.0459,4.3031,2.4616;-1.9931,4.7355,2.1143;-.4001,5.1311,2.7894;-1.2539,3.676,3.3377;-5.3612,1.4093,4.196;-5.3507,2.033,5.1024;-5.9621,.5184,4.4224;-5.8658,1.9766,3.4043;/R:/0/N:54,58,64,68,21,25,31,35,81,97,87,91,48,15,101,43,10,76,41,8,74,46,13,79,52,62,19,29,95,85,45,12,78,40,7,73,39,6,72,1,5,3,2,4/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(14,15)(17,18)(20,21)(23,24)(25,26)(27,28,29,30)(32,33)(35,36)(38,39)(43,44)/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,43.4,44.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4983</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5500.7157</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2310.3216</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-3872.67903567</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">8039.48202573</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-11912.16106140</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-21254.22369340</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">9342.06263200</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.20172525</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7811.09371989</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">3938.41468422</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">1.98330911</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">187.000381980624</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">183.000399234841</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">370.000781215465</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-263.848246253106</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-12.855388442435</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-276.703634695541</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.023153</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.023153</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     =  795</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">Mult    =    5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">NEl     =  370</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">N(DOMO) =  183</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">N(SOMO) =    4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">N(VMO)  =  608</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.173720406</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4974</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5496.9681</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2313.7264</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.023196</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.023196</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.173795282</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4996</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5500.8954</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2318.5416</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.023073</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.023073</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.173436476</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5012</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5504.2444</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2333.0041</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</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">1.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.022740</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.022740</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.172978572</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5024</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5513.3540</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2346.7156</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.2s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.022323</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.022323</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.172628252</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5057</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5522.3921</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2352.8657</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.021968</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.021968</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.172120516</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5067</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5520.5143</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2355.4607</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</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">2.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.021824</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.021824</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.171676251</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5048</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5518.7709</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2355.9588</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</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">1.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.021750</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.021750</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.171868821</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5021</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5518.9319</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2355.3472</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</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">1.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.021744</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.021744</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.172433195</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5041</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5520.5988</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2355.4254</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</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">1.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.021742</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.021742</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.171880028</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5049</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5518.5272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2353.2762</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</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">2.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.021760</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.021760</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.172018719</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5034</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5517.9179</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2352.4967</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.021767</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.021767</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.172014461</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5037</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5517.7507</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2351.8717</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</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">1.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.021786</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.021786</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.171985533</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5023</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5519.3114</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2351.2046</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.021823</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.021823</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.172037881</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5019</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5517.5723</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2348.2271</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.021866</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.021866</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.172164319</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5017</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5517.0684</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2350.5090</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</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">2.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.021880</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.021880</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.172059736</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5024</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5517.7056</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2349.5916</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</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">1.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.021873</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.021873</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.172100120</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5022</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5517.6912</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2348.7945</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.021882</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.021882</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.172134999</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">36.6000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5024</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5517.4855</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2348.8649</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</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">1.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.021885</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.021885</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="795">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794</array>
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
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49.3190 49.4813 49.7080 50.0069 50.3982 50.6177 50.8070 51.0428 51.1260 51.1889 51.2776 51.3831 51.4959 51.5347 51.5733 51.6465 51.7138 51.7549 51.8918 52.0168 52.0893 52.2415 52.2861 52.4431 52.6984 52.7529 53.0283 53.1536 53.3227 53.6012 53.7367 53.8883 54.0228 54.2569 54.5073 54.6422 54.9028 54.9887 55.1243 55.2157 55.2811 55.3689 55.5146 55.5657 55.7044 55.7823 56.0294 56.1134 56.1679 56.2455 56.4102 56.5125 56.5464 56.6779 56.7655 56.8664 57.0472 57.1377 57.1594 57.4290 57.7399 58.0018 58.1263 58.3905 58.5445 58.6514 58.8253 59.0677 59.3836 59.4377 59.6018 59.7377 59.8329 59.9847 60.0956 60.1981 60.5306 60.5612 60.6951 60.8046 60.8743 60.8873 61.0103 61.0284 61.1895 61.3729 61.3955 61.5478 61.7194 62.0487 62.1732 62.2476 62.3704 62.4160 62.4738 62.6495 62.7273 62.8949 62.9542 63.0618 63.2774 64.0263 64.0439 64.0998 64.2677 64.3451 64.5216 64.8595 64.9826 65.1879 65.5052 65.8105 65.9247 66.0620 66.1532 66.2708 66.3708 66.6419 66.9255 67.5483 67.6493 68.0928 69.4033 69.5776 69.6685 69.7327 69.8163 69.9614 70.1415 70.3245 70.4362 70.5894 70.6725 71.3749 71.6909 71.7501 72.5810 72.7161 72.8324 72.9333 73.3259 73.3717 73.8165 73.9977 74.0658 74.3009 74.6107 74.9453 75.0331 75.0898 75.9655 76.0195 77.8372 79.0060 79.1243 79.4428 83.2463 83.6856 83.7765 86.0188 86.1893 91.4808 92.9250 93.0157 100.0124 100.8063 103.0252 103.4397 103.6191 112.1389 112.3339 112.5113 112.8413 113.1965 113.6278 114.4362 159.9539 160.7340 163.5755 237.6000 240.5756 240.9348 444.4316 1582.6887 4010.8913 4018.8218 4019.1132 4992.8305 4993.0493 4993.9449 9355.0291 57811.2973</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">2.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">4.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="104">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="104">Fe P P P N C C C H C H C C 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 C C H C H C C 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 C C H C H C C 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="104">0.341200 0.434310 0.414304 0.436167 -0.500067 -0.109526 0.110487 -0.174028 0.211189 -0.202961 0.190916 0.060382 -0.269816 0.200878 -0.481346 0.207958 0.200435 0.196713 -0.435317 0.259348 -0.496313 0.217276 0.199814 0.204921 -0.473829 0.196309 0.197299 0.209208 -0.409033 0.237251 -0.538966 0.222596 0.205602 0.222675 -0.484200 0.200927 0.198759 0.202968 -0.077778 0.108166 -0.175464 0.211440 -0.191879 0.191450 0.052352 -0.277852 0.200361 -0.481844 0.207464 0.197537 0.201165 -0.421925 0.243130 -0.483301 0.210662 0.201497 0.200566 -0.532118 0.221615 0.206869 0.222062 -0.430436 0.262870 -0.498486 0.230680 0.197622 0.195012 -0.476159 0.199597 0.200325 0.200842 -0.080103 0.106092 -0.183731 0.209158 -0.192172 0.191636 0.057230 -0.270124 0.191421 -0.493670 0.215475 0.200230 0.201201 -0.471186 0.265374 -0.482294 0.217074 0.199145 0.200562 -0.491769 0.199728 0.200687 0.218523 -0.440875 0.260925 -0.468440 0.194707 0.195852 0.206414 -0.483107 0.207521 0.200611 0.197377</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="104">3.838340 0.010267 0.020108 0.015701 0.033253 0.005419 0.002632 0.001123 -0.000036 0.004463 -0.000179 0.004550 -0.000095 -0.000017 -0.000504 0.000308 0.000193 -0.000004 0.005142 -0.000187 -0.000010 0.000098 0.000237 -0.000011 0.001172 -0.000037 0.000921 -0.000075 0.001306 0.000760 0.001762 -0.000298 -0.000093 -0.000177 0.000408 -0.000051 0.000114 0.000433 0.006530 -0.000145 0.000980 -0.000023 0.002965 -0.000097 0.003095 0.000542 -0.000015 -0.000287 0.000226 0.000035 0.000056 0.006093 0.001525 0.000056 0.000017 0.000063 0.000666 0.001182 -0.000055 0.000021 -0.000164 0.004628 -0.000265 0.000760 -0.000034 0.000028 0.000017 0.000938 -0.000046 0.001094 -0.000010 0.002360 0.000072 -0.000187 0.000022 0.003997 -0.000140 0.001202 0.001790 -0.000042 0.000166 0.000085 0.000162 -0.000008 0.002787 -0.000130 0.001332 -0.000028 0.000928 -0.000080 0.001416 -0.000006 0.000349 0.000449 0.004424 -0.000315 0.001341 -0.000047 0.000853 -0.000054 -0.000161 0.000082 0.000068 -0.000003</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="104">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="104">Fe P P P N C C C H C H C C 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 C C H C H C C 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 C C H C H C C 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</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="104">-0.664767 0.828950 0.823976 0.831893 0.042554 -0.155024 0.012737 -0.142550 0.173665 -0.118296 0.167534 -0.038656 -0.120785 0.165457 -0.383805 0.165912 0.160494 0.156770 -0.275385 0.161919 -0.396289 0.147677 0.156637 0.149433 -0.396314 0.148779 0.154808 0.146662 -0.282506 0.163515 -0.395602 0.152749 0.158168 0.147694 -0.396011 0.149219 0.155280 0.151975 -0.156800 0.013456 -0.140638 0.173836 -0.114657 0.168082 -0.037926 -0.128139 0.164662 -0.383770 0.165866 0.156241 0.161729 -0.282951 0.163790 -0.395307 0.148868 0.157181 0.152190 -0.396015 0.154635 0.158681 0.148435 -0.281023 0.166153 -0.394092 0.145730 0.156270 0.147772 -0.397304 0.149606 0.157083 0.148592 -0.154005 0.012460 -0.144732 0.174103 -0.116557 0.167829 -0.037766 -0.125405 0.161952 -0.396174 0.148117 0.157561 0.146821 -0.283940 0.165496 -0.396111 0.146633 0.157759 0.148222 -0.391285 0.150203 0.155978 0.155050 -0.277285 0.164009 -0.397240 0.148255 0.155077 0.147038 -0.383868 0.165768 0.161264 0.156071</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="104">3.762048 0.027796 0.037216 0.031974 0.043983 0.005621 0.003922 0.001796 -0.000009 0.004064 -0.000076 0.003790 0.000599 -0.000009 -0.000118 0.000266 0.000173 -0.000005 0.005331 0.000071 0.000044 0.000039 0.000200 -0.000004 0.001501 -0.000014 0.000629 0.000004 0.001817 0.000570 0.002282 0.000624 -0.000127 -0.000086 0.000697 -0.000012 0.000050 0.000257 0.005933 0.001435 0.001308 0.000005 0.002721 -0.000035 0.002641 0.001093 0.000021 -0.000033 0.000201 0.000032 0.000050 0.006851 0.001146 0.000471 -0.000002 0.000060 0.000296 0.002109 0.000654 -0.000041 -0.000045 0.005322 -0.000217 0.000854 0.000314 0.000026 0.000025 0.001353 -0.000007 0.000803 0.000062 0.002718 0.001664 0.000389 0.000016 0.003349 -0.000057 0.001341 0.001691 -0.000003 0.000144 0.000039 0.000158 -0.000003 0.004378 -0.000131 0.001588 0.000057 0.000683 -0.000038 0.001819 0.000034 0.000189 0.000585 0.004676 0.000117 0.001614 -0.000042 0.000577 0.000032 -0.000025 0.000071 0.000065 -0.000003</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="104">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="104">Fe P P P N C C C H C H C C 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 C C H C H C C 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 C C H C H C C 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="104">25.6588 14.5657 14.5857 14.5638 7.5001 6.1095 5.8895 6.1740 0.7888 6.2030 0.8091 5.9396 6.2698 0.7991 6.4813 0.7920 0.7996 0.8033 6.4353 0.7407 6.4963 0.7827 0.8002 0.7951 6.4738 0.8037 0.8027 0.7908 6.4090 0.7627 6.5390 0.7774 0.7944 0.7773 6.4842 0.7991 0.8012 0.7970 6.0778 5.8918 6.1755 0.7886 6.1919 0.8086 5.9476 6.2779 0.7996 6.4818 0.7925 0.8025 0.7988 6.4219 0.7569 6.4833 0.7893 0.7985 0.7994 6.5321 0.7784 0.7931 0.7779 6.4304 0.7371 6.4985 0.7693 0.8024 0.8050 6.4762 0.8004 0.7997 0.7992 6.0801 5.8939 6.1837 0.7908 6.1922 0.8084 5.9428 6.2701 0.8086 6.4937 0.7845 0.7998 0.7988 6.4712 0.7346 6.4823 0.7829 0.8009 0.7994 6.4918 0.8003 0.7993 0.7815 6.4409 0.7391 6.4684 0.8053 0.8041 0.7936 6.4831 0.7925 0.7994 0.8026</array>
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               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.172138113</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3872.864231242487</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.33843 0.35548 0.01705 3.58561 -3.78786 -0.20225 -13.17137 12.35858 -0.81279</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.83775</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.12939</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">691.69</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-3872.86423124</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.91388269</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.04918647</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">-3871.89832954</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.05201901</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.91388269</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.96590170</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-3871.89832954</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-3871.89738533</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00151960</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.08786914</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01806038</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02161026</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.12905938</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-3871.89738533</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.12905938</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-3872.02644471</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.83778653</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
