<?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">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C 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="60">1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.57544"
                        y3="-1.000801"
                        z3="1.383348"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.120487"
                        y3="1.358925"
                        z3="2.476169"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.631683"
                        y3="2.071266"
                        z3="2.847908"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.637554"
                        y3="-0.176791"
                        z3="-1.241477"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.422169"
                        y3="1.480018"
                        z3="-2.116066"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.664627"
                        y3="0.709919"
                        z3="3.180542"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.090939"
                        y3="-1.522136"
                        z3="-1.946322"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.17624"
                        y3="0.819236"
                        z3="-0.380947"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.507106"
                        y3="2.431492"
                        z3="-2.130142"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.383333"
                        y3="-2.318932"
                        z3="1.236313"/>
                  <atom elementType="O"
                        id="a11"
                        x3="1.343435"
                        y3="-3.147068"
                        z3="-1.584281"/>
                  <atom elementType="O"
                        id="a12"
                        x3="4.056843"
                        y3="-0.051822"
                        z3="-0.887845"/>
                  <atom elementType="O"
                        id="a13"
                        x3="4.493873"
                        y3="2.080292"
                        z3="-0.302958"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-0.30874"
                        y3="-0.852109"
                        z3="1.836639"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-2.106585"
                        y3="0.37871"
                        z3="-1.244761"/>
                  <atom elementType="N"
                        id="a16"
                        x3="1.967229"
                        y3="-0.846323"
                        z3="2.199022"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-0.460475"
                        y3="1.968202"
                        z3="-2.507002"/>
                  <atom elementType="N"
                        id="a18"
                        x3="4.883839"
                        y3="0.353338"
                        z3="1.114647"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.506929"
                        y3="-0.138819"
                        z3="0.749844"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.285754"
                        y3="1.239538"
                        z3="1.362319"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.814752"
                        y3="1.190235"
                        z3="1.788437"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.645434"
                        y3="-0.303972"
                        z3="2.14394"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.327101"
                        y3="-0.204737"
                        z3="-0.778785"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.500451"
                        y3="0.475885"
                        z3="-1.466753"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.133448"
                        y3="-1.932687"
                        z3="1.017806"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.765167"
                        y3="-0.258034"
                        z3="2.444059"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.128635"
                        y3="-0.303478"
                        z3="-1.859613"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.043326"
                        y3="0.578398"
                        z3="-2.478011"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.274513"
                        y3="0.381461"
                        z3="-1.709526"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.062702"
                        y3="-2.483139"
                        z3="0.738383"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.454274"
                        y3="1.061244"
                        z3="-2.440998"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.243083"
                        y3="-1.920641"
                        z3="1.359973"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.185157"
                        y3="-3.598492"
                        z3="-0.26367"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.764404"
                        y3="0.316546"
                        z3="-2.227819"/>
                  <atom elementType="C"
                        id="a35"
                        x3="4.475985"
                        y3="0.889759"
                        z3="-0.047533"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.50989"
                        y3="-0.496533"
                        z3="0.993896"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.463713"
                        y3="2.049828"
                        z3="0.63935"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.165608"
                        y3="1.419471"
                        z3="0.934675"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.830681"
                        y3="-0.461622"
                        z3="3.213928"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.330327"
                        y3="-1.261398"
                        z3="-1.063397"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.022084"
                        y3="1.386852"
                        z3="-1.332774"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.665522"
                        y3="1.925743"
                        z3="3.110871"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.75991"
                        y3="1.867327"
                        z3="3.222368"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.036111"
                        y3="-2.331946"
                        z3="0.584207"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.12204"
                        y3="0.153679"
                        z3="-3.478794"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.466355"
                        y3="-0.692749"
                        z3="-1.670525"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.760364"
                        y3="-0.375145"
                        z3="2.610715"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.274861"
                        y3="0.97552"
                        z3="-3.521741"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.364462"
                        y3="0.302241"
                        z3="-1.662402"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.0441"
                        y3="2.159296"
                        z3="-3.309113"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.324455"
                        y3="2.6051"
                        z3="-2.53747"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.312493"
                        y3="-4.257295"
                        z3="-0.165593"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.06337"
                        y3="-4.198929"
                        z3="-0.028122"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.7037"
                        y3="-0.637344"
                        z3="-2.751402"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.592991"
                        y3="0.885438"
                        z3="-2.6622"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.246592"
                        y3="1.780673"
                        z3="-0.383695"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.246261"
                        y3="2.577393"
                        z3="-1.511157"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.523088"
                        y3="-2.708908"
                        z3="-1.85009"/>
                  <atom elementType="H"
                        id="a59"
                        x3="4.884419"
                        y3="-0.647322"
                        z3="1.247392"/>
                  <atom elementType="H"
                        id="a60"
                        x3="5.310568"
                        y3="0.952551"
                        z3="1.796354"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a57" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a58" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a50" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a51" order="S"/>
                  <bond atomRefs2="a18 a60" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a59" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
               </bondArray>
               <formula concise="C17H25N5O13">
                  <atomArray count="17 25 5 13" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">482.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,20-21,23-27,30H,2-3,18-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,33,34,30,31,28,23,29,20,21,19,32,27,22,24,35,26,17,18,15,16,14,11,9,8,2,3,10,7,4,5,13,6,12,1/CRV:1.3,4.3,12.3,13.3,15.3,16.3,17.3,28.1,29.1,31.1,32.1,33.1/rA:60nOOOOO1O1O1OOO1OOO1NNNNNCCCCCC3C3C3C3CCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s20;s1s14s21;s15s19;s4s5s23;s14;s6s14s16;s7s15;s17s27;s8s28;s25;s9s29;s10s16s30;s11s30;s12s31;s12s13s18;s19;s20;s21;s22;s23;s15;s2;s3;s25;s28;s29;s16;s31;s4;s17;s17;s33;s33;s34;s34;s8;s9;s11;s18;s18;/rC:-2.5754,-1.0008,1.3833;-4.1205,1.3589,2.4762;-1.6317,2.0713,2.8479;-5.6376,-.1768,-1.2415;-4.4222,1.48,-2.1161;.6646,.7099,3.1805;-1.0909,-1.5221,-1.9463;1.1762,.8192,-.3809;2.5071,2.4315,-2.1301;3.3833,-2.3189,1.2363;1.3434,-3.1471,-1.5843;4.0568,-.0518,-.8878;4.4939,2.0803,-.303;-.3087,-.8521,1.8366;-2.1066,.3787,-1.2448;1.9672,-.8463,2.199;-.4605,1.9682,-2.507;4.8838,.3533,1.1146;-3.5069,-.1388,.7498;-3.2858,1.2395,1.3623;-1.8148,1.1902,1.7884;-1.6454,-.304,2.1439;-3.3271,-.2047,-.7788;-4.5005,.4759,-1.4668;-.1334,-1.9327,1.0178;.7652,-.258,2.4441;-1.1286,-.3035,-1.8596;-.0433,.5784,-2.478;1.2745,.3815,-1.7095;1.0627,-2.4831,.7384;2.4543,1.0612,-2.441;2.2431,-1.9206,1.36;1.1852,-3.5985,-.2637;3.7644,.3165,-2.2278;4.476,.8898,-.0475;-4.5099,-.4965,.9939;-3.4637,2.0498,.6393;-1.1656,1.4195,.9347;-1.8307,-.4616,3.2139;-3.3303,-1.2614,-1.0634;-2.0221,1.3869,-1.3328;-3.6655,1.9257,3.1109;-.7599,1.8673,3.2224;-1.0361,-2.3319,.5842;.122,.1537,-3.4788;1.4664,-.6927,-1.6705;2.7604,-.3751,2.6107;2.2749,.9755,-3.5217;-6.3645,.3022,-1.6624;-1.0441,2.1593,-3.3091;.3245,2.6051,-2.5375;.3125,-4.2573,-.1656;2.0634,-4.1989,-.0281;3.7037,-.6373,-2.7514;4.593,.8854,-2.6622;1.2466,1.7807,-.3837;3.2463,2.5774,-1.5112;.5231,-2.7089,-1.8501;4.8844,-.6473,1.2474;5.3106,.9526,1.7964;</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">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</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>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">1990</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">266</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1435</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4543.5406733166 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-04</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-07</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">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-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-07 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-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-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">1.595e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.737 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">0.410 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.155 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.57543986"
                                 y3="-1.00080136"
                                 z3="1.3833484">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.12048686"
                                 y3="1.35892506"
                                 z3="2.47616908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.63168305"
                                 y3="2.07126561"
                                 z3="2.84790837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.63755384"
                                 y3="-0.17679053"
                                 z3="-1.24147712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.422169"
                                 y3="1.4800178"
                                 z3="-2.11606608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.66462726"
                                 y3="0.70991909"
                                 z3="3.18054243">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.09093874"
                                 y3="-1.52213601"
                                 z3="-1.94632211">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.17624041"
                                 y3="0.81923556"
                                 z3="-0.3809472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.50710589"
                                 y3="2.43149235"
                                 z3="-2.13014196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.38333287"
                                 y3="-2.31893165"
                                 z3="1.23631315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="1.34343507"
                                 y3="-3.14706771"
                                 z3="-1.58428126">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.05684303"
                                 y3="-0.05182178"
                                 z3="-0.88784512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.49387286"
                                 y3="2.08029243"
                                 z3="-0.30295827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-0.30874013"
                                 y3="-0.85210881"
                                 z3="1.83663875">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-2.10658489"
                                 y3="0.37871049"
                                 z3="-1.24476139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="1.96722916"
                                 y3="-0.84632257"
                                 z3="2.19902174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-0.46047509"
                                 y3="1.96820237"
                                 z3="-2.50700151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="4.88383907"
                                 y3="0.35333788"
                                 z3="1.11464703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.50692905"
                                 y3="-0.13881887"
                                 z3="0.74984358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.28575367"
                                 y3="1.23953837"
                                 z3="1.36231904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.8147519"
                                 y3="1.19023528"
                                 z3="1.78843727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.64543358"
                                 y3="-0.30397159"
                                 z3="2.1439397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.32710114"
                                 y3="-0.20473715"
                                 z3="-0.77878465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.50045109"
                                 y3="0.47588471"
                                 z3="-1.46675265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.13344783"
                                 y3="-1.93268725"
                                 z3="1.01780629">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.76516695"
                                 y3="-0.25803431"
                                 z3="2.44405941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.12863493"
                                 y3="-0.30347816"
                                 z3="-1.85961275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.04332621"
                                 y3="0.57839803"
                                 z3="-2.47801109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.27451294"
                                 y3="0.38146086"
                                 z3="-1.70952552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.06270179"
                                 y3="-2.4831392"
                                 z3="0.73838332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.45427374"
                                 y3="1.06124351"
                                 z3="-2.44099797">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.2430835"
                                 y3="-1.92064094"
                                 z3="1.35997334">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.18515728"
                                 y3="-3.59849199"
                                 z3="-0.26366993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.76440395"
                                 y3="0.31654629"
                                 z3="-2.22781893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="4.47598476"
                                 y3="0.88975906"
                                 z3="-0.04753321">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.50988963"
                                 y3="-0.49653282"
                                 z3="0.99389592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.46371277"
                                 y3="2.04982773"
                                 z3="0.63935012">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.16560818"
                                 y3="1.41947093"
                                 z3="0.93467481">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.83068058"
                                 y3="-0.46162241"
                                 z3="3.21392812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.33032719"
                                 y3="-1.26139826"
                                 z3="-1.0633972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.022084"
                                 y3="1.38685183"
                                 z3="-1.33277417">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.66552217"
                                 y3="1.92574316"
                                 z3="3.11087121">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.75991049"
                                 y3="1.86732729"
                                 z3="3.22236849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.03611141"
                                 y3="-2.33194604"
                                 z3="0.58420672">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.12203966"
                                 y3="0.15367919"
                                 z3="-3.47879363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.46635473"
                                 y3="-0.69274864"
                                 z3="-1.6705254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.76036444"
                                 y3="-0.37514479"
                                 z3="2.61071514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.27486093"
                                 y3="0.97552035"
                                 z3="-3.521741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.36446203"
                                 y3="0.30224103"
                                 z3="-1.66240176">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.0440997"
                                 y3="2.15929638"
                                 z3="-3.30911319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.3244549"
                                 y3="2.6051001"
                                 z3="-2.53747039">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.31249266"
                                 y3="-4.25729488"
                                 z3="-0.16559322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.06337031"
                                 y3="-4.19892861"
                                 z3="-0.02812199">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.70370024"
                                 y3="-0.63734409"
                                 z3="-2.75140152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.59299056"
                                 y3="0.88543836"
                                 z3="-2.66220014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.24659187"
                                 y3="1.78067294"
                                 z3="-0.38369451">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.24626108"
                                 y3="2.57739312"
                                 z3="-1.51115669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.52308782"
                                 y3="-2.70890835"
                                 z3="-1.85009007">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.88441939"
                                 y3="-0.64732233"
                                 z3="1.24739203">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="5.31056791"
                                 y3="0.95255147"
                                 z3="1.79635375">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a56" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a57" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a58" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a50" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a51" order="S"/>
                           <bond atomRefs2="a18 a60" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a59" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                        </bondArray>
                        <formula concise="C17H25N5O13">
                           <atomArray count="17 25 5 13" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">482.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,20-21,23-27,30H,2-3,18-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,33,34,30,31,28,23,29,20,21,19,32,27,22,24,35,26,17,18,15,16,14,11,9,8,2,3,10,7,4,5,13,6,12,1/CRV:1.3,4.3,12.3,13.3,15.3,16.3,17.3,28.1,29.1,31.1,32.1,33.1/rA:60nOOOOO1O1O1OOO1OOO1NNNNNCCCCCC3C3C3C3CCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s20;s1s14s21;s15s19;s4s5s23;s14;s6s14s16;s7s15;s17s27;s8s28;s25;s9s29;s10s16s30;s11s30;s12s31;s12s13s18;s19;s20;s21;s22;s23;s15;s2;s3;s25;s28;s29;s16;s31;s4;s17;s17;s33;s33;s34;s34;s8;s9;s11;s18;s18;/rC:-2.5754,-1.0008,1.3833;-4.1205,1.3589,2.4762;-1.6317,2.0713,2.8479;-5.6376,-.1768,-1.2415;-4.4222,1.48,-2.1161;.6646,.7099,3.1805;-1.0909,-1.5221,-1.9463;1.1762,.8192,-.3809;2.5071,2.4315,-2.1301;3.3833,-2.3189,1.2363;1.3434,-3.1471,-1.5843;4.0568,-.0518,-.8878;4.4939,2.0803,-.303;-.3087,-.8521,1.8366;-2.1066,.3787,-1.2448;1.9672,-.8463,2.199;-.4605,1.9682,-2.507;4.8838,.3533,1.1146;-3.5069,-.1388,.7498;-3.2858,1.2395,1.3623;-1.8148,1.1902,1.7884;-1.6454,-.304,2.1439;-3.3271,-.2047,-.7788;-4.5005,.4759,-1.4668;-.1334,-1.9327,1.0178;.7652,-.258,2.4441;-1.1286,-.3035,-1.8596;-.0433,.5784,-2.478;1.2745,.3815,-1.7095;1.0627,-2.4831,.7384;2.4543,1.0612,-2.441;2.2431,-1.9206,1.36;1.1852,-3.5985,-.2637;3.7644,.3165,-2.2278;4.476,.8898,-.0475;-4.5099,-.4965,.9939;-3.4637,2.0498,.6394;-1.1656,1.4195,.9347;-1.8307,-.4616,3.2139;-3.3303,-1.2614,-1.0634;-2.0221,1.3869,-1.3328;-3.6655,1.9257,3.1109;-.7599,1.8673,3.2224;-1.0361,-2.3319,.5842;.122,.1537,-3.4788;1.4664,-.6927,-1.6705;2.7604,-.3751,2.6107;2.2749,.9755,-3.5217;-6.3645,.3022,-1.6624;-1.0441,2.1593,-3.3091;.3245,2.6051,-2.5375;.3125,-4.2573,-.1656;2.0634,-4.1989,-.0281;3.7037,-.6373,-2.7514;4.593,.8854,-2.6622;1.2466,1.7807,-.3837;3.2463,2.5774,-1.5112;.5231,-2.7089,-1.8501;4.8844,-.6473,1.2474;5.3106,.9526,1.7964;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
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                        z3="2.476169"/>
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                        z3="-2.116066"/>
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                        x3="0.664627"
                        y3="0.709919"
                        z3="3.180542"/>
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                        id="a7"
                        x3="-1.090939"
                        y3="-1.522136"
                        z3="-1.946322"/>
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                        x3="1.17624"
                        y3="0.819236"
                        z3="-0.380947"/>
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                        id="a9"
                        x3="2.507106"
                        y3="2.431492"
                        z3="-2.130142"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.383333"
                        y3="-2.318932"
                        z3="1.236313"/>
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                        id="a11"
                        x3="1.343435"
                        y3="-3.147068"
                        z3="-1.584281"/>
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                        id="a12"
                        x3="4.056843"
                        y3="-0.051822"
                        z3="-0.887845"/>
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                        id="a13"
                        x3="4.493873"
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                        x3="-2.106585"
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                        z3="-1.244761"/>
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                        id="a16"
                        x3="1.967229"
                        y3="-0.846323"
                        z3="2.199022"/>
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                        x3="-0.460475"
                        y3="1.968202"
                        z3="-2.507002"/>
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                        x3="4.883839"
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                        z3="1.114647"/>
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                        id="a19"
                        x3="-3.506929"
                        y3="-0.138819"
                        z3="0.749844"/>
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                        id="a20"
                        x3="-3.285754"
                        y3="1.239538"
                        z3="1.362319"/>
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                        id="a21"
                        x3="-1.814752"
                        y3="1.190235"
                        z3="1.788437"/>
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                        id="a22"
                        x3="-1.645434"
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                        z3="2.14394"/>
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                        id="a23"
                        x3="-3.327101"
                        y3="-0.204737"
                        z3="-0.778785"/>
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                        id="a24"
                        x3="-4.500451"
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                        z3="-1.466753"/>
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                        id="a25"
                        x3="-0.133448"
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                        id="a26"
                        x3="0.765167"
                        y3="-0.258034"
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                        z3="-2.478011"/>
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                        z3="0.738383"/>
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                        id="a31"
                        x3="2.454274"
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                        z3="-2.440998"/>
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                        id="a42"
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                        id="a52"
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                        x3="2.06337"
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                        x3="3.7037"
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                        z3="-2.751402"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.592991"
                        y3="0.885438"
                        z3="-2.6622"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.246592"
                        y3="1.780673"
                        z3="-0.383695"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.246261"
                        y3="2.577393"
                        z3="-1.511157"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.523088"
                        y3="-2.708908"
                        z3="-1.85009"/>
                  <atom elementType="H"
                        id="a59"
                        x3="4.884419"
                        y3="-0.647322"
                        z3="1.247392"/>
                  <atom elementType="H"
                        id="a60"
                        x3="5.310568"
                        y3="0.952551"
                        z3="1.796354"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a57" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a58" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a50" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a51" order="S"/>
                  <bond atomRefs2="a18 a60" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a59" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
               </bondArray>
               <formula concise="C17H25N5O13">
                  <atomArray count="17 25 5 13" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">482.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,20-21,23-27,30H,2-3,18-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,33,34,30,31,28,23,29,20,21,19,32,27,22,24,35,26,17,18,15,16,14,11,9,8,2,3,10,7,4,5,13,6,12,1/CRV:1.3,4.3,12.3,13.3,15.3,16.3,17.3,28.1,29.1,31.1,32.1,33.1/rA:60nOOOOO1O1O1OOO1OOO1NNNNNCCCCCC3C3C3C3CCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s20;s1s14s21;s15s19;s4s5s23;s14;s6s14s16;s7s15;s17s27;s8s28;s25;s9s29;s10s16s30;s11s30;s12s31;s12s13s18;s19;s20;s21;s22;s23;s15;s2;s3;s25;s28;s29;s16;s31;s4;s17;s17;s33;s33;s34;s34;s8;s9;s11;s18;s18;/rC:-2.5754,-1.0008,1.3833;-4.1205,1.3589,2.4762;-1.6317,2.0713,2.8479;-5.6376,-.1768,-1.2415;-4.4222,1.48,-2.1161;.6646,.7099,3.1805;-1.0909,-1.5221,-1.9463;1.1762,.8192,-.3809;2.5071,2.4315,-2.1301;3.3833,-2.3189,1.2363;1.3434,-3.1471,-1.5843;4.0568,-.0518,-.8878;4.4939,2.0803,-.303;-.3087,-.8521,1.8366;-2.1066,.3787,-1.2448;1.9672,-.8463,2.199;-.4605,1.9682,-2.507;4.8838,.3533,1.1146;-3.5069,-.1388,.7498;-3.2858,1.2395,1.3623;-1.8148,1.1902,1.7884;-1.6454,-.304,2.1439;-3.3271,-.2047,-.7788;-4.5005,.4759,-1.4668;-.1334,-1.9327,1.0178;.7652,-.258,2.4441;-1.1286,-.3035,-1.8596;-.0433,.5784,-2.478;1.2745,.3815,-1.7095;1.0627,-2.4831,.7384;2.4543,1.0612,-2.441;2.2431,-1.9206,1.36;1.1852,-3.5985,-.2637;3.7644,.3165,-2.2278;4.476,.8898,-.0475;-4.5099,-.4965,.9939;-3.4637,2.0498,.6393;-1.1656,1.4195,.9347;-1.8307,-.4616,3.2139;-3.3303,-1.2614,-1.0634;-2.0221,1.3869,-1.3328;-3.6655,1.9257,3.1109;-.7599,1.8673,3.2224;-1.0361,-2.3319,.5842;.122,.1537,-3.4788;1.4664,-.6927,-1.6705;2.7604,-.3751,2.6107;2.2749,.9755,-3.5217;-6.3645,.3022,-1.6624;-1.0441,2.1593,-3.3091;.3245,2.6051,-2.5375;.3125,-4.2573,-.1656;2.0634,-4.1989,-.0281;3.7037,-.6373,-2.7514;4.593,.8854,-2.6622;1.2466,1.7807,-.3837;3.2463,2.5774,-1.5112;.5231,-2.7089,-1.8501;4.8844,-.6473,1.2474;5.3106,.9526,1.7964;</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">-1914.90308995</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">4543.54067332</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6458.44376327</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-11669.72213044</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">5211.27836718</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3822.34144103</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1907.43835108</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00391349</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">132.999993331551</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">132.999993331551</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">265.999986663101</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-172.936544988817</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1435">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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147.8847 148.0760 148.2046 148.7210 148.7839 148.9944 149.3683 149.4559 149.9321 150.1607 150.5095 150.5549 150.8313 150.9212 151.1918 151.3058 151.7718 151.9464 152.1345 152.5994 152.8065 153.0695 153.3475 153.4842 153.7170 153.8386 153.8857 154.0494 154.0859 154.2660 154.3075 154.6184 154.7949 154.8667 155.1917 155.3063 155.5429 155.6932 155.9565 156.0265 156.2464 156.4607 156.5917 156.6600 156.8698 156.9366 157.0313 157.1511 157.4165 157.4582 157.6965 157.9807 158.0541 158.1111 158.4334 158.7149 158.7832 159.1086 159.3981 159.6559 159.9634 160.2295 160.3102 160.6213 161.0855 161.2463 161.4261 162.4776 162.6534 162.9037 163.1654 164.4807 165.0414 165.1171 165.2008 165.4221 165.5318 165.7022 165.8389 166.1429 166.1792 166.8741 166.9749 167.3891 168.1552 168.3941 168.9486 168.9971 169.4755 169.7194 169.8502 170.0387 170.3752 170.7038 170.9939 171.7852 171.8223 172.0827 172.3291 172.6096 172.9924 173.1341 173.6168 173.7478 174.0869 175.0864 175.4235 175.6140 176.0961 177.1171 177.5929 177.8993 178.1219 178.4548 178.5954 178.9483 179.0411 179.2101 179.6415 179.9325 180.2240 180.3468 180.4630 180.7196 180.8812 181.5145 181.5702 181.9040 182.0813 182.4742 182.8540 183.2910 183.6426 183.8449 184.3643 184.4292 184.8855 185.1666 185.3837 185.6668 185.7278 185.7712 185.9753 186.1316 186.7774 186.9611 187.0324 187.1602 187.3247 187.4807 187.7210 187.8741 188.0109 188.5482 188.6561 188.7144 188.8522 189.5938 189.8542 190.0482 190.1247 190.3528 190.9699 191.0729 191.3538 191.7512 192.0907 192.3192 192.7752 192.9854 193.2866 193.4008 194.2111 195.5636 195.7467 195.9359 195.9934 196.2350 196.5066 196.6415 197.1131 197.4353 197.8333 198.1821 198.7334 198.9716 199.4232 199.6140 199.7994 200.8408 201.4355 203.3072 203.6023 204.4672 205.2128 205.5318 205.7110 206.1147 206.9501 207.3295 207.4484 207.4920 208.1702 208.8406 209.0140 209.6197 212.0618 629.3146 630.6421 631.9902 633.2284 633.5392 635.3692 635.8290 636.8550 637.8610 638.6729 639.0030 639.9466 640.6841 644.4949 645.8964 647.9692 652.0848 896.1381 896.7762 899.4146 906.3165 907.7047 1197.8571 1198.3806 1200.3431 1200.8223 1201.5676 1202.6899 1203.8527 1206.1877 1207.1228 1207.6343 1209.7758 1212.9870 1216.7975</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C 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="60">-0.356902 -0.358541 -0.397505 -0.254234 -0.335470 -0.463658 -0.483497 -0.376011 -0.432292 -0.415161 -0.366379 -0.258675 -0.451380 -0.028899 -0.188241 -0.120020 -0.394202 -0.336471 0.205184 0.067035 0.105888 0.105472 -0.011622 0.318405 0.002612 0.380968 0.282346 0.067653 0.172415 -0.131154 0.092997 0.253719 0.060282 -0.035802 0.478282 0.118314 0.090692 0.055446 0.121104 0.117344 0.180347 0.205039 0.234767 0.133345 0.112850 0.061976 0.156522 0.082118 0.209328 0.132299 0.151890 0.088330 0.093110 0.108705 0.122599 0.189250 0.232642 0.213133 0.216809 0.174901</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C 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="60">8.3569 8.3585 8.3975 8.2542 8.3355 8.4637 8.4835 8.3760 8.4323 8.4152 8.3664 8.2587 8.4514 7.0289 7.1882 7.1200 7.3942 7.3365 5.7948 5.9330 5.8941 5.8945 6.0116 5.6816 5.9974 5.6190 5.7177 5.9323 5.8276 6.1312 5.9070 5.7463 5.9397 6.0358 5.5217 0.8817 0.9093 0.9446 0.8789 0.8827 0.8197 0.7950 0.7652 0.8667 0.8872 0.9380 0.8435 0.9179 0.7907 0.8677 0.8481 0.9117 0.9069 0.8913 0.8774 0.8108 0.7674 0.7869 0.7832 0.8251</array>
                     <array dataType="xsd:double" dictRef="o:za" size="60">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 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="60">-0.3569 -0.3585 -0.3975 -0.2542 -0.3355 -0.4637 -0.4835 -0.3760 -0.4323 -0.4152 -0.3664 -0.2587 -0.4514 -0.0289 -0.1882 -0.1200 -0.3942 -0.3365 0.2052 0.0670 0.1059 0.1055 -0.0116 0.3184 0.0026 0.3810 0.2823 0.0677 0.1724 -0.1312 0.0930 0.2537 0.0603 -0.0358 0.4783 0.1183 0.0907 0.0554 0.1211 0.1173 0.1803 0.2050 0.2348 0.1333 0.1128 0.0620 0.1565 0.0821 0.2093 0.1323 0.1519 0.0883 0.0931 0.1087 0.1226 0.1892 0.2326 0.2131 0.2168 0.1749</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">2.0460 2.1041 2.0413 2.2220 2.1509 2.0458 2.0275 2.0463 2.0071 2.1050 2.0446 2.1052 2.0512 3.2278 3.1845 3.2008 3.0137 3.2027 3.7056 4.0293 3.9452 3.8593 3.8625 4.3230 3.9241 4.3131 4.1639 3.9109 3.6735 3.5263 3.9699 4.2701 3.9779 3.9007 4.3525 1.0255 1.0216 1.0789 1.0165 1.0536 1.0558 1.0602 1.0598 1.0408 1.0149 1.0977 1.0525 1.0097 1.0383 1.0280 1.0592 0.9852 0.9996 1.0024 1.0031 1.0646 1.0750 1.0636 1.0197 1.0197</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">2.0460 2.1041 2.0413 2.2220 2.1509 2.0458 2.0275 2.0463 2.0071 2.1050 2.0446 2.1052 2.0512 3.2278 3.1845 3.2008 3.0137 3.2027 3.7056 4.0293 3.9452 3.8593 3.8625 4.3230 3.9241 4.3131 4.1639 3.9109 3.6735 3.5263 3.9699 4.2701 3.9779 3.9007 4.3525 1.0255 1.0216 1.0789 1.0165 1.0536 1.0558 1.0602 1.0598 1.0408 1.0149 1.0977 1.0525 1.0097 1.0383 1.0280 1.0592 0.9852 0.9996 1.0024 1.0031 1.0646 1.0750 1.0636 1.0197 1.0197</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="60">0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="62">0.9258 1.0448 1.0842 0.9762 1.0702 0.9417 1.2344 0.9653 2.0410 1.8351 1.8094 0.9233 0.9749 0.9883 0.9289 2.0182 1.0269 0.9638 0.9048 1.1594 1.8381 0.1045 0.8691 1.1565 1.1534 0.8939 1.2934 0.9107 1.1963 1.1084 0.9382 0.9494 0.9947 0.9722 1.2578 0.9303 0.9711 0.8915 0.8868 0.9833 0.9354 1.0534 0.8466 1.0665 0.9843 0.9520 0.9858 1.6368 0.9800 0.9346 0.8912 1.0144 0.8992 0.9806 1.0319 0.9481 0.9387 1.0226 1.0156 0.9743 0.9808 1.0105</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="62">0 18 0 21 1 19 1 41 2 20 2 42 3 23 3 48 4 23 5 25 6 26 7 28 7 55 8 30 8 56 9 31 10 32 10 57 11 33 11 34 12 34 12 56 13 21 13 24 13 25 14 22 14 26 14 40 15 25 15 31 15 46 16 27 16 49 16 50 17 34 17 58 17 59 18 19 18 22 18 35 19 20 19 36 20 21 20 37 21 38 22 23 22 39 24 29 24 43 26 27 27 28 27 44 28 30 28 45 29 31 29 32 30 33 30 47 32 51 32 52 33 53 33 54</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.047151241</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1914.950241191067</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">3.23339 -3.87307 -0.63968 2.80722 -2.57287 0.23435 -8.89494 8.41439 -0.48055</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.83369</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.11908</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
