<?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">5.0.2</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">
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                     <array dataType="xsd:string" dictRef="o:primitive" size="6">10s7p1d 7s4p1d 10s7p1d 14s9p5d1f 14s10p6d 4s1p</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">4s3p1d 3s2p1d 4s3p1d 5s3p2d1f 5s4p3d 2s1p</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="128">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="128">Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Al Al Co Ga H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="128">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                  </list>
               </module>
            </parameterList>
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                        y3="15.763228"
                        z3="6.532018"/>
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                        z3="-1.553928"/>
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                        y3="14.52384"
                        z3="1.580149"/>
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                        id="a5"
                        x3="1.590273"
                        y3="10.544839"
                        z3="11.545847"/>
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                        x3="3.764029"
                        y3="11.782221"
                        z3="-1.620369"/>
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                        id="a7"
                        x3="-1.477677"
                        y3="10.509362"
                        z3="8.421517"/>
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                        y3="14.505264"
                        z3="-1.538443"/>
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                        z3="11.577757"/>
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                        z3="8.410302"/>
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                        z3="1.486601"/>
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                        y3="3.859441"
                        z3="3.501995"/>
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                        z3="11.571805"/>
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                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a4 a75" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a72" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a6 a71" order="S"/>
                  <bond atomRefs2="a6 a95" order="S"/>
                  <bond atomRefs2="a7 a64" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a96" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a67" order="S"/>
                  <bond atomRefs2="a9 a69" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a9 a53" order="S"/>
                  <bond atomRefs2="a9 a48" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a11 a68" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a96" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a63" order="S"/>
                  <bond atomRefs2="a13 a57" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a68" order="S"/>
                  <bond atomRefs2="a14 a61" order="S"/>
                  <bond atomRefs2="a14 a66" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a14 a74" order="S"/>
                  <bond atomRefs2="a15 a57" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a59" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a16 a63" order="S"/>
                  <bond atomRefs2="a16 a70" order="S"/>
                  <bond atomRefs2="a16 a64" order="S"/>
                  <bond atomRefs2="a16 a72" order="S"/>
                  <bond atomRefs2="a17 a61" order="S"/>
                  <bond atomRefs2="a17 a75" order="S"/>
                  <bond atomRefs2="a17 a71" order="S"/>
                  <bond atomRefs2="a17 a94" order="S"/>
                  <bond atomRefs2="a18 a70" order="S"/>
                  <bond atomRefs2="a18 a62" order="S"/>
                  <bond atomRefs2="a18 a58" order="S"/>
                  <bond atomRefs2="a18 a69" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a78" order="S"/>
                  <bond atomRefs2="a19 a89" order="S"/>
                  <bond atomRefs2="a19 a92" order="S"/>
                  <bond atomRefs2="a20 a83" order="S"/>
                  <bond atomRefs2="a20 a59" order="S"/>
                  <bond atomRefs2="a20 a76" order="S"/>
                  <bond atomRefs2="a20 a81" order="S"/>
                  <bond atomRefs2="a21 a85" order="S"/>
                  <bond atomRefs2="a21 a86" order="S"/>
                  <bond atomRefs2="a21 a84" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a22 a80" order="S"/>
                  <bond atomRefs2="a22 a88" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a87" order="S"/>
                  <bond atomRefs2="a23 a82" order="S"/>
                  <bond atomRefs2="a23 a89" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a77" order="S"/>
                  <bond atomRefs2="a24 a60" order="S"/>
                  <bond atomRefs2="a24 a92" order="S"/>
                  <bond atomRefs2="a24 a90" order="S"/>
                  <bond atomRefs2="a24 a85" order="S"/>
                  <bond atomRefs2="a25 a93" order="S"/>
                  <bond atomRefs2="a25 a76" order="S"/>
                  <bond atomRefs2="a25 a79" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a26 a91" order="S"/>
                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a66" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a27 a101" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a30 a97" order="S"/>
                  <bond atomRefs2="a31 a102" order="S"/>
                  <bond atomRefs2="a32 a103" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a38 a106" order="S"/>
                  <bond atomRefs2="a40 a107" order="S"/>
                  <bond atomRefs2="a42 a108" order="S"/>
                  <bond atomRefs2="a45 a109" order="S"/>
                  <bond atomRefs2="a46 a110" order="S"/>
                  <bond atomRefs2="a47 a111" order="S"/>
                  <bond atomRefs2="a49 a112" order="S"/>
                  <bond atomRefs2="a50 a113" order="S"/>
                  <bond atomRefs2="a52 a114" order="S"/>
                  <bond atomRefs2="a53 a115" order="S"/>
                  <bond atomRefs2="a56 a97" order="S"/>
                  <bond atomRefs2="a62 a99" order="S"/>
                  <bond atomRefs2="a62 a98" order="S"/>
                  <bond atomRefs2="a65 a97" order="S"/>
                  <bond atomRefs2="a67 a98" order="S"/>
                  <bond atomRefs2="a73 a98" order="S"/>
                  <bond atomRefs2="a74 a97" order="S"/>
                  <bond atomRefs2="a77 a116" order="S"/>
                  <bond atomRefs2="a78 a117" order="S"/>
                  <bond atomRefs2="a79 a118" order="S"/>
                  <bond atomRefs2="a80 a119" order="S"/>
                  <bond atomRefs2="a81 a120" order="S"/>
                  <bond atomRefs2="a82 a121" order="S"/>
                  <bond atomRefs2="a83 a122" order="S"/>
                  <bond atomRefs2="a84 a123" order="S"/>
                  <bond atomRefs2="a86 a124" order="S"/>
                  <bond atomRefs2="a87 a125" order="S"/>
                  <bond atomRefs2="a90 a126" order="S"/>
                  <bond atomRefs2="a91 a127" order="S"/>
                  <bond atomRefs2="a94 a98" order="S"/>
                  <bond atomRefs2="a95 a128" order="S"/>
                  <bond atomRefs2="a99 a100" order="S"/>
               </bondArray>
               <formula concise="H28Al2CoGaO70Si26">
                  <atomArray count="28 2 1 1 70 26" elementType="H Al Co Ga O Si"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2032.800275999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2Al.Co.Ga.H28O70Si26/c;;;;1-71(2,3)37-81(23)53-87(29)43-75(11,12)39-73(7,8)41-83(25)45-77(15,16)47-85(27)59-86(28)48-78(17,18)46-84(26,58-94(36,61-86)63-93(35,57-83)60-85)42-74(9,10)40-76(13,14)44-88(30)54-82(24,38-72(4,5)6)56-90(32)50-80(21,22)52-92(34)62-91(33)51-79(19,20)49-89(31,55-81)66-95(64-87,68-91)70-96(65-88,67-90)69-92/h;;;;1-2,4-5,7,9,11-28,31-34H/q2*+3;;;-6">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:97;98;99;100;40,46,73,84,86,65,33,67,79,56,42,49,81,83,47,50,80,87,27,52,77,82,53,90,31,91,95,37,62,30,32,78,45,38,94,74,48,85,39,76,41,93,58,59,43,88,34,36,96,89,29,28,69,60,44,92,75,66,35,71,54,51,61,70,57,64,55,72,68,63,1,21,8,25,2,20,10,22,12,23,9,24,4,26,6,3,18,15,7,19,5,11,17,14,16,13/E:;;;;(1,2,4,5)(3,6)(7,9)(8,10)(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)(60,61)(64,65)(66,67)(68,69)(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)/CRV:;;;;3-1,6-1,8-1,10-1,29.1,30.1,35-1,36-1/rA:128SiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiOOOO3OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO3OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOAl4Al4CoGa2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;s12;s11s23;s5s12;s15;s4;s7;s8;s6s10;s3s6;s3s22;s3;s11;s2s8;s1;s4s8;s2;s4s10;s7s9;s5;s1;s10;s1s9;s2;s10;s5s11;s12;s9;s3s14;s13s19;s25;s13s15;s2s18;s15s20;s15s24;s14s17;s18;s13s16;s7s16;s21;s14s26;s8;s11s13;s9s18;s16s18;s6s17;s5s16;s1;s14;s4s17;s20s25;s23;s19;s25;s22;s20;s23;s20;s21;s21s24;s21;s22;s22s26;s19s23;s24;s26;s19s24;s25s26;s17;s6;s7s12;s30s56s65s74;s62s67s73s94;s62;s30s99;s27;s31;s32;s33;s37;s38;s40;s42;s45;s46;s47;s49;s50;s52;s53;s77;s78;s79;s80;s81;s82;s83;s84;s86;s87;s90;s91;s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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>
                     <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">6.400000</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">5313</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">coga_ba_ms0</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">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1036</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1687</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">43549.1300727542 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">5.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">1.000e-10 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-11 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-03 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.071e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.593 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">0.448 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.061 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
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                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">3</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="4">QMMM pbe d3bj def2-svp</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">1800</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="finalspenergy">
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            </module>
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         <module dictRef="cc:finalization" id="finalization">
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                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a67" order="S"/>
                  <bond atomRefs2="a9 a69" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a9 a53" order="S"/>
                  <bond atomRefs2="a9 a48" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a11 a68" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a96" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a63" order="S"/>
                  <bond atomRefs2="a13 a57" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a68" order="S"/>
                  <bond atomRefs2="a14 a61" order="S"/>
                  <bond atomRefs2="a14 a66" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a14 a74" order="S"/>
                  <bond atomRefs2="a15 a57" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a59" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a16 a63" order="S"/>
                  <bond atomRefs2="a16 a70" order="S"/>
                  <bond atomRefs2="a16 a64" order="S"/>
                  <bond atomRefs2="a16 a72" order="S"/>
                  <bond atomRefs2="a17 a61" order="S"/>
                  <bond atomRefs2="a17 a75" order="S"/>
                  <bond atomRefs2="a17 a71" order="S"/>
                  <bond atomRefs2="a17 a94" order="S"/>
                  <bond atomRefs2="a18 a70" order="S"/>
                  <bond atomRefs2="a18 a62" order="S"/>
                  <bond atomRefs2="a18 a58" order="S"/>
                  <bond atomRefs2="a18 a69" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a78" order="S"/>
                  <bond atomRefs2="a19 a89" order="S"/>
                  <bond atomRefs2="a19 a92" order="S"/>
                  <bond atomRefs2="a20 a83" order="S"/>
                  <bond atomRefs2="a20 a59" order="S"/>
                  <bond atomRefs2="a20 a76" order="S"/>
                  <bond atomRefs2="a20 a81" order="S"/>
                  <bond atomRefs2="a21 a85" order="S"/>
                  <bond atomRefs2="a21 a86" order="S"/>
                  <bond atomRefs2="a21 a84" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a22 a80" order="S"/>
                  <bond atomRefs2="a22 a88" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a87" order="S"/>
                  <bond atomRefs2="a23 a82" order="S"/>
                  <bond atomRefs2="a23 a89" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a77" order="S"/>
                  <bond atomRefs2="a24 a60" order="S"/>
                  <bond atomRefs2="a24 a92" order="S"/>
                  <bond atomRefs2="a24 a90" order="S"/>
                  <bond atomRefs2="a24 a85" order="S"/>
                  <bond atomRefs2="a25 a93" order="S"/>
                  <bond atomRefs2="a25 a76" order="S"/>
                  <bond atomRefs2="a25 a79" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a26 a91" order="S"/>
                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a66" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a27 a101" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a30 a97" order="S"/>
                  <bond atomRefs2="a31 a102" order="S"/>
                  <bond atomRefs2="a32 a103" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a38 a106" order="S"/>
                  <bond atomRefs2="a40 a107" order="S"/>
                  <bond atomRefs2="a42 a108" order="S"/>
                  <bond atomRefs2="a45 a109" order="S"/>
                  <bond atomRefs2="a46 a110" order="S"/>
                  <bond atomRefs2="a47 a111" order="S"/>
                  <bond atomRefs2="a49 a112" order="S"/>
                  <bond atomRefs2="a50 a113" order="S"/>
                  <bond atomRefs2="a52 a114" order="S"/>
                  <bond atomRefs2="a53 a115" order="S"/>
                  <bond atomRefs2="a56 a97" order="S"/>
                  <bond atomRefs2="a62 a99" order="S"/>
                  <bond atomRefs2="a62 a98" order="S"/>
                  <bond atomRefs2="a65 a97" order="S"/>
                  <bond atomRefs2="a67 a98" order="S"/>
                  <bond atomRefs2="a73 a98" order="S"/>
                  <bond atomRefs2="a74 a97" order="S"/>
                  <bond atomRefs2="a77 a116" order="S"/>
                  <bond atomRefs2="a78 a117" order="S"/>
                  <bond atomRefs2="a79 a118" order="S"/>
                  <bond atomRefs2="a80 a119" order="S"/>
                  <bond atomRefs2="a81 a120" order="S"/>
                  <bond atomRefs2="a82 a121" order="S"/>
                  <bond atomRefs2="a83 a122" order="S"/>
                  <bond atomRefs2="a84 a123" order="S"/>
                  <bond atomRefs2="a86 a124" order="S"/>
                  <bond atomRefs2="a87 a125" order="S"/>
                  <bond atomRefs2="a90 a126" order="S"/>
                  <bond atomRefs2="a91 a127" order="S"/>
                  <bond atomRefs2="a94 a98" order="S"/>
                  <bond atomRefs2="a95 a128" order="S"/>
                  <bond atomRefs2="a99 a100" order="S"/>
               </bondArray>
               <formula concise="H28Al2CoGaO70Si26">
                  <atomArray count="28 2 1 1 70 26" elementType="H Al Co Ga O Si"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2032.800275999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2Al.Co.Ga.H28O70Si26/c;;;;1-71(2,3)37-81(23)53-87(29)43-75(11,12)39-73(7,8)41-83(25)45-77(15,16)47-85(27)59-86(28)48-78(17,18)46-84(26,58-94(36,61-86)63-93(35,57-83)60-85)42-74(9,10)40-76(13,14)44-88(30)54-82(24,38-72(4,5)6)56-90(32)50-80(21,22)52-92(34)62-91(33)51-79(19,20)49-89(31,55-81)66-95(64-87,68-91)70-96(65-88,67-90)69-92/h;;;;1-2,4-5,7,9,11-28,31-34H/q2*+3;;;-6">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:97;98;99;100;40,46,73,84,86,65,33,67,79,56,42,49,81,83,47,50,80,87,27,52,77,82,53,90,31,91,95,37,62,30,32,78,45,38,94,74,48,85,39,76,41,93,58,59,43,88,34,36,96,89,29,28,69,60,44,92,75,66,35,71,54,51,61,70,57,64,55,72,68,63,1,21,8,25,2,20,10,22,12,23,9,24,4,26,6,3,18,15,7,19,5,11,17,14,16,13/E:;;;;(1,2,4,5)(3,6)(7,9)(8,10)(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)(60,61)(64,65)(66,67)(68,69)(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)/CRV:;;;;3-1,6-1,8-1,10-1,29.1,30.1,35-1,36-1/rA:128SiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiOOOO3OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO3OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOAl4Al4CoGa2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;s12;s11s23;s5s12;s15;s4;s7;s8;s6s10;s3s6;s3s22;s3;s11;s2s8;s1;s4s8;s2;s4s10;s7s9;s5;s1;s10;s1s9;s2;s10;s5s11;s12;s9;s3s14;s13s19;s25;s13s15;s2s18;s15s20;s15s24;s14s17;s18;s13s16;s7s16;s21;s14s26;s8;s11s13;s9s18;s16s18;s6s17;s5s16;s1;s14;s4s17;s20s25;s23;s19;s25;s22;s20;s23;s20;s21;s21s24;s21;s22;s22s26;s19s23;s24;s26;s19s24;s25s26;s17;s6;s7s12;s30s56s65s74;s62s67s73s94;s62;s30s99;s27;s31;s32;s33;s37;s38;s40;s42;s45;s46;s47;s49;s50;s52;s53;s77;s78;s79;s80;s81;s82;s83;s84;s86;s87;s90;s91;s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-16590.21469575</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">43549.13007275</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-60139.34476850</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-109691.20655911</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">49551.86179061</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-33112.38577731</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">16522.17108157</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00411832</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">518.999804213042</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">516.999811790150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">1035.999616003191</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-1285.148604769547</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-38.159735392880</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-1323.308340162427</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.038715</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.038715</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1687">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 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                     <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">0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">2.0000000</scalar>
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                     <array dataType="xsd:string" dictRef="cc:elementType" size="128">Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Al Al Co Ga H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="128">0.792869 0.779619 0.834791 0.798371 0.835863 0.830814 0.815764 0.824195 0.811175 0.772431 0.833116 0.802876 0.896613 0.880661 0.946571 0.898935 0.905021 0.940730 0.810966 0.774933 0.789957 0.783519 0.796855 0.805785 0.822759 0.798521 -0.308654 -0.423563 -0.426396 -0.606647 -0.316750 -0.318291 -0.325353 -0.420626 -0.464086 -0.424910 -0.319352 -0.314082 -0.460029 -0.305086 -0.407017 -0.369280 -0.446643 -0.409144 -0.319540 -0.373828 -0.369003 -0.444690 -0.321190 -0.303460 -0.460702 -0.363510 -0.322588 -0.452456 -0.473885 -0.508826 -0.460029 -0.424487 -0.416236 -0.451967 -0.504034 -0.605434 -0.510702 -0.477165 -0.477052 -0.479616 -0.503874 -0.436310 -0.463863 -0.423738 -0.431530 -0.447982 -0.474205 -0.479979 -0.467300 -0.457788 -0.303621 -0.311319 -0.331419 -0.373802 -0.318512 -0.360030 -0.365344 -0.305857 -0.445514 -0.375243 -0.311665 -0.449699 -0.445378 -0.313203 -0.323889 -0.403959 -0.408342 -0.504846 -0.308267 -0.447690 0.767072 0.804798 0.342627 0.423235 0.212535 0.123519 0.147284 0.163161 0.187695 0.179013 0.190022 0.164330 0.180322 0.155283 0.115517 0.189481 0.188628 0.136992 0.176860 0.210081 0.148031 0.164409 0.115364 0.190311 0.137685 0.163298 0.190753 0.155692 0.192516 0.174552 0.120871 0.184831</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="128">0.000267 0.000067 0.000082 0.000219 0.000010 0.000134 -0.000011 0.000212 0.000030 -0.000003 -0.000033 0.000001 0.000495 0.001883 0.000802 0.001755 -0.001564 0.004764 -0.000040 -0.000065 0.000008 0.000003 0.000003 0.000001 -0.000036 0.000078 0.000000 0.000003 0.000006 0.007759 -0.000011 -0.000000 0.000000 -0.000002 0.000078 0.000021 0.000023 0.000005 0.000016 0.000036 -0.000017 0.000007 -0.000009 0.000031 0.000004 -0.000006 -0.000000 0.000030 0.000059 -0.000000 -0.000002 -0.000000 0.000049 0.000395 -0.000005 0.000378 0.001290 0.000906 0.000148 0.000129 0.009283 0.022321 0.001524 -0.000011 0.000189 0.000087 0.000716 0.000000 0.000849 -0.000177 0.001417 0.000197 0.000613 -0.000384 0.000204 0.000000 0.000000 0.000001 0.000024 -0.000000 0.000018 -0.000000 0.000002 0.000014 -0.000007 0.000000 0.000001 0.000010 0.000007 0.000018 0.000007 0.000020 0.000041 0.032436 -0.000002 -0.000001 0.002617 -0.005572 2.012216 -0.099108 0.000000 -0.000006 0.000004 0.000001 0.000011 0.000001 -0.000002 0.000008 0.000003 -0.000008 -0.000000 0.000001 -0.000000 0.000000 0.000008 -0.000000 0.000002 0.000005 0.000001 0.000002 0.000000 0.000004 0.000000 0.000001 -0.000000 0.000002 0.000006 0.000002</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="128">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="128">Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Al Al Co Ga H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="128">0.421298 0.436172 0.463287 0.448922 0.465369 0.455062 0.462536 0.444944 0.464177 0.432944 0.461282 0.449365 0.468917 0.461298 0.496751 0.481449 0.450454 0.494236 0.457323 0.433786 0.421964 0.437683 0.446256 0.460694 0.448974 0.453917 -0.160445 -0.237204 -0.239558 -0.229403 -0.186477 -0.181766 -0.185503 -0.234613 -0.255894 -0.238627 -0.177090 -0.172339 -0.262592 -0.158510 -0.227777 -0.198260 -0.255072 -0.231406 -0.176745 -0.194515 -0.205988 -0.251548 -0.173325 -0.160388 -0.252584 -0.196732 -0.180969 -0.241831 -0.251512 -0.269521 -0.233137 -0.239932 -0.235430 -0.241057 -0.229084 -0.255590 -0.233577 -0.257763 -0.257806 -0.258911 -0.266682 -0.238694 -0.244662 -0.242685 -0.227859 -0.244916 -0.254063 -0.258458 -0.250059 -0.262588 -0.155605 -0.175297 -0.189374 -0.211016 -0.170706 -0.193155 -0.194522 -0.158823 -0.252129 -0.196353 -0.167716 -0.257319 -0.252127 -0.173488 -0.192759 -0.227587 -0.230707 -0.222661 -0.168146 -0.254428 0.207967 0.182971 0.334286 0.343775 0.127808 0.057535 0.078888 0.084940 0.111204 0.102150 0.101576 0.082131 0.104172 0.073135 0.046272 0.105010 0.106137 0.062673 0.099560 0.124479 0.078791 0.087792 0.046645 0.105276 0.063054 0.080313 0.102662 0.073866 0.111515 0.096076 0.056104 0.107247</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="128">0.000022 0.000070 0.000081 -0.000028 0.000020 0.000144 0.000003 0.000046 0.000096 -0.000008 0.000013 0.000000 0.000625 0.001513 0.001409 0.000224 -0.000165 0.003075 0.000008 0.000010 0.000011 0.000003 0.000001 0.000015 0.000041 0.000051 0.000000 0.000003 0.000007 0.009178 -0.000014 0.000001 0.000003 -0.000002 0.000082 0.000025 0.000030 0.000005 0.000017 0.000031 -0.000021 0.000009 -0.000013 0.000036 0.000005 -0.000007 -0.000000 0.000028 0.000064 -0.000001 -0.000003 0.000000 0.000058 0.000537 0.000025 0.000430 0.001634 0.000979 0.000215 0.000185 0.014860 0.028017 0.002273 0.000013 0.000203 0.000206 0.000717 0.000035 0.001042 -0.000195 0.001575 0.000228 0.000520 -0.000485 0.000013 -0.000005 0.000000 0.000002 0.000027 0.000000 0.000020 0.000000 0.000002 0.000015 -0.000008 0.000001 0.000001 0.000010 0.000006 0.000020 0.000008 0.000025 0.000046 0.034473 -0.000002 -0.000001 0.001026 -0.003223 1.970571 -0.072886 0.000000 -0.000005 0.000002 0.000001 0.000009 0.000001 0.000000 0.000005 0.000002 -0.000006 -0.000000 0.000003 -0.000000 0.000000 0.000008 0.000000 0.000001 0.000004 0.000001 0.000002 0.000000 0.000002 0.000001 0.000001 0.000000 0.000002 0.000004 0.000001</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="128">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="128">Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Al Al Co Ga H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="128">13.2071 13.2204 13.1652 13.2016 13.1641 13.1692 13.1842 13.1758 13.1888 13.2276 13.1669 13.1971 13.1034 13.1193 13.0534 13.1011 13.0950 13.0593 13.1890 13.2251 13.2100 13.2165 13.2031 13.1942 13.1772 13.2015 8.3087 8.4236 8.4264 8.6066 8.3167 8.3183 8.3254 8.4206 8.4641 8.4249 8.3194 8.3141 8.4600 8.3051 8.4070 8.3693 8.4466 8.4091 8.3195 8.3738 8.3690 8.4447 8.3212 8.3035 8.4607 8.3635 8.3226 8.4525 8.4739 8.5088 8.4600 8.4245 8.4162 8.4520 8.5040 8.6054 8.5107 8.4772 8.4771 8.4796 8.5039 8.4363 8.4639 8.4237 8.4315 8.4480 8.4742 8.4800 8.4673 8.4578 8.3036 8.3113 8.3314 8.3738 8.3185 8.3600 8.3653 8.3059 8.4455 8.3752 8.3117 8.4497 8.4454 8.3132 8.3239 8.4040 8.4083 8.5048 8.3083 8.4477 12.2329 12.1952 26.6574 30.5768 0.7875 0.8765 0.8527 0.8368 0.8123 0.8210 0.8100 0.8357 0.8197 0.8447 0.8845 0.8105 0.8114 0.8630 0.8231 0.7899 0.8520 0.8356 0.8846 0.8097 0.8623 0.8367 0.8092 0.8443 0.8075 0.8254 0.8791 0.8152</array>
                     <array dataType="xsd:double" dictRef="o:za" size="128">14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 14.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 13.0000 13.0000 27.0000 31.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="128">0.7929 0.7796 0.8348 0.7984 0.8359 0.8308 0.8158 0.8242 0.8112 0.7724 0.8331 0.8029 0.8966 0.8807 0.9466 0.8989 0.9050 0.9407 0.8110 0.7749 0.7900 0.7835 0.7969 0.8058 0.8228 0.7985 -0.3087 -0.4236 -0.4264 -0.6066 -0.3167 -0.3183 -0.3254 -0.4206 -0.4641 -0.4249 -0.3194 -0.3141 -0.4600 -0.3051 -0.4070 -0.3693 -0.4466 -0.4091 -0.3195 -0.3738 -0.3690 -0.4447 -0.3212 -0.3035 -0.4607 -0.3635 -0.3226 -0.4525 -0.4739 -0.5088 -0.4600 -0.4245 -0.4162 -0.4520 -0.5040 -0.6054 -0.5107 -0.4772 -0.4771 -0.4796 -0.5039 -0.4363 -0.4639 -0.4237 -0.4315 -0.4480 -0.4742 -0.4800 -0.4673 -0.4578 -0.3036 -0.3113 -0.3314 -0.3738 -0.3185 -0.3600 -0.3653 -0.3059 -0.4455 -0.3752 -0.3117 -0.4497 -0.4454 -0.3132 -0.3239 -0.4040 -0.4083 -0.5048 -0.3083 -0.4477 0.7671 0.8048 0.3426 0.4232 0.2125 0.1235 0.1473 0.1632 0.1877 0.1790 0.1900 0.1643 0.1803 0.1553 0.1155 0.1895 0.1886 0.1370 0.1769 0.2101 0.1480 0.1644 0.1154 0.1903 0.1377 0.1633 0.1908 0.1557 0.1925 0.1746 0.1209 0.1848</array>
                     <array dataType="xsd:double" dictRef="o:va" size="128">4.7874 4.8133 4.7674 4.7965 4.7644 4.7734 4.7766 4.7660 4.7837 4.8145 4.7671 4.7792 4.6985 4.7125 4.6112 4.6972 4.6813 4.6356 4.7823 4.8178 4.7930 4.8014 4.7866 4.7899 4.7671 4.7961 2.2518 2.2777 2.2745 2.1425 2.1815 2.1984 2.2103 2.2797 2.2560 2.2751 2.2279 2.2299 2.2362 2.2497 2.2996 2.1595 2.2468 2.2959 2.2230 2.1462 2.1174 2.2551 2.2197 2.2384 2.2578 2.1463 2.2199 2.2732 2.2572 2.2544 2.2635 2.2821 2.2919 2.2754 2.2397 2.1786 2.2202 2.2520 2.2815 2.2454 2.2636 2.2881 2.2639 2.2970 2.2985 2.2744 2.2895 2.2788 2.2620 2.2376 2.2576 2.2095 2.2013 2.1108 2.2246 2.1515 2.1643 2.2481 2.2549 2.1441 2.2293 2.2440 2.2511 2.2315 2.1677 2.3013 2.2964 2.2605 2.2415 2.2483 3.7240 3.6552 4.1431 2.1031 0.9874 1.0335 1.0229 1.0159 1.0019 1.0070 1.0011 1.0162 1.0060 1.0214 1.0411 1.0007 1.0012 1.0318 1.0084 0.9892 1.0229 1.0147 1.0408 1.0004 1.0317 1.0171 1.0005 1.0210 0.9984 1.0102 1.0341 1.0040</array>
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                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="147">1.2707 1.1218 1.0021 1.1743 1.0920 1.1562 1.2491 1.0639 1.0672 1.0809 1.2531 1.0695 1.1894 1.2117 1.0652 1.0472 1.1312 1.2453 1.0692 1.0232 1.0832 1.0994 1.0315 1.2668 1.2124 1.1518 1.0173 1.1056 1.2253 1.0537 0.9871 1.2387 1.0529 1.1696 1.2445 1.0269 1.1098 1.0939 1.0936 1.2665 1.1277 1.2518 1.0971 0.9979 1.2903 1.0574 1.1301 1.0558 1.1383 1.0601 0.9748 1.1865 1.0852 0.9412 1.0498 1.3214 1.0140 0.9714 1.1629 1.1555 0.9586 1.1290 1.1337 1.1439 0.9519 1.1540 1.0999 1.1229 1.1215 1.0453 1.1087 1.0514 1.0028 1.2234 1.1164 1.1517 1.0330 1.1196 1.2539 1.1601 1.2003 1.2692 0.9783 1.1225 1.1086 1.0890 1.2597 1.0960 1.0637 1.2944 1.1352 1.0474 0.9944 1.1924 1.2542 1.0594 1.2466 1.0309 1.2184 1.0096 1.0842 1.0620 1.1747 1.1926 0.9244 0.6070 0.4093 0.9663 0.9545 0.9544 0.9357 0.9428 0.9445 0.9551 0.9410 0.9600 0.9734 0.9405 0.9394 0.9664 0.9437 0.9044 0.1257 0.2537 0.6171 0.4246 0.1803 0.9975 0.9289 1.0294 0.8266 0.9270 0.9551 0.9515 0.9732 0.9406 0.9662 0.9569 0.9435 0.9593 0.9351 0.9466 0.9669 0.6852 0.3609 0.9388 1.1276</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="147">0 39 0 45 0 47 0 72 1 38 1 41 1 48 1 57 2 34 2 35 2 36 2 53 3 30 3 40 3 42 3 74 4 28 4 44 4 50 4 71 5 33 5 34 5 70 5 94 6 31 6 43 6 63 6 95 7 32 7 38 7 40 7 66 8 43 8 47 8 52 8 68 9 33 9 42 9 46 9 49 10 27 10 37 10 50 10 67 11 26 11 28 11 51 11 95 12 54 12 56 12 62 12 67 13 53 13 60 13 65 13 73 14 29 14 56 14 58 14 59 15 62 15 63 15 69 15 71 16 60 16 70 16 74 16 93 17 57 17 61 17 68 17 69 18 54 18 77 18 88 18 91 19 58 19 75 19 80 19 82 20 64 20 83 20 84 20 85 21 35 21 79 21 86 21 87 22 27 22 76 22 81 22 88 23 59 23 84 23 89 23 91 24 55 24 75 24 78 24 92 25 65 25 87 25 90 25 92 26 100 29 96 29 99 30 101 31 102 32 103 36 104 37 105 39 106 41 107 44 108 45 109 46 110 48 111 49 112 51 113 52 114 55 96 56 99 60 98 61 97 61 98 62 99 64 96 66 97 72 97 73 96 76 115 77 116 78 117 79 118 80 119 81 120 82 121 83 122 85 123 86 124 89 125 90 126 93 97 93 98 94 127 98 99</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.255113606</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.29988 -2.68990 -2.98978 -0.45632 -1.40093 -1.85725 3.82625 -0.34151 3.48474</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.95294</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">12.58936</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
