<?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="85">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="85">O O O O O O O O O N N C C C C C C C C C C C C C C C C 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 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="85">1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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="1.359435"
                        y3="2.870951"
                        z3="-0.01157"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.631831"
                        y3="0.276426"
                        z3="0.05149"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.613287"
                        y3="3.341886"
                        z3="0.167119"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.268223"
                        y3="3.258744"
                        z3="-1.617997"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.52489"
                        y3="2.111276"
                        z3="0.982221"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-9.658934"
                        y3="0.264845"
                        z3="0.658664"/>
                  <atom elementType="O"
                        id="a7"
                        x3="8.42421"
                        y3="1.368558"
                        z3="0.701865"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.568821"
                        y3="-2.791462"
                        z3="-0.624034"/>
                  <atom elementType="O"
                        id="a9"
                        x3="8.746061"
                        y3="-1.154492"
                        z3="-0.142634"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.973616"
                        y3="-2.288669"
                        z3="-0.376167"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.997751"
                        y3="-0.152444"
                        z3="-0.807117"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.629877"
                        y3="0.525462"
                        z3="0.259306"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.891445"
                        y3="-0.570808"
                        z3="1.032594"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.96595"
                        y3="0.048836"
                        z3="-1.153959"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.820819"
                        y3="1.840291"
                        z3="0.285127"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.707799"
                        y3="-1.285439"
                        z3="-1.156235"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.700797"
                        y3="-1.860432"
                        z3="0.98758"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.532203"
                        y3="-0.757892"
                        z3="0.509672"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.610108"
                        y3="1.664696"
                        z3="-0.223535"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.284002"
                        y3="0.552024"
                        z3="0.565856"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.130121"
                        y3="-1.22035"
                        z3="-0.672271"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.690688"
                        y3="-3.564783"
                        z3="-0.39529"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.753606"
                        y3="-2.235576"
                        z3="-0.020059"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.064792"
                        y3="-3.524215"
                        z3="0.298363"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.55908"
                        y3="2.900386"
                        z3="-0.50567"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.088248"
                        y3="-1.788353"
                        z3="0.273682"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.207656"
                        y3="-0.490586"
                        z3="-0.245214"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.763936"
                        y3="3.579472"
                        z3="-1.195731"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.195018"
                        y3="-2.354388"
                        z3="0.919168"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.663166"
                        y3="0.950314"
                        z3="0.462622"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.382537"
                        y3="0.260307"
                        z3="-0.154528"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-8.356526"
                        y3="-1.632351"
                        z3="1.022149"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-8.454821"
                        y3="-0.330952"
                        z3="0.487499"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-3.440527"
                        y3="4.299778"
                        z3="-0.50453"/>
                  <atom elementType="C"
                        id="a35"
                        x3="4.96001"
                        y3="0.368933"
                        z3="0.315843"/>
                  <atom elementType="C"
                        id="a36"
                        x3="5.092785"
                        y3="-0.958215"
                        z3="-0.119422"/>
                  <atom elementType="C"
                        id="a37"
                        x3="6.087261"
                        y3="1.131646"
                        z3="0.623424"/>
                  <atom elementType="C"
                        id="a38"
                        x3="7.344252"
                        y3="0.588793"
                        z3="0.472936"/>
                  <atom elementType="C"
                        id="a39"
                        x3="6.344935"
                        y3="-1.513181"
                        z3="-0.265171"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-9.838816"
                        y3="1.562832"
                        z3="0.146392"/>
                  <atom elementType="C"
                        id="a41"
                        x3="7.497396"
                        y3="-0.727046"
                        z3="-0.007385"/>
                  <atom elementType="C"
                        id="a42"
                        x3="9.22229"
                        y3="1.026616"
                        z3="1.834878"/>
                  <atom elementType="C"
                        id="a43"
                        x3="5.456777"
                        y3="-3.621298"
                        z3="-0.901066"/>
                  <atom elementType="C"
                        id="a44"
                        x3="9.142766"
                        y3="-2.069036"
                        z3="-1.171955"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.569585"
                        y3="0.722959"
                        z3="0.780841"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.831312"
                        y3="-0.265047"
                        z3="2.08286"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.560503"
                        y3="0.798721"
                        z3="-1.679916"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.060413"
                        y3="-0.075003"
                        z3="-1.750767"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.768867"
                        y3="2.183359"
                        z3="1.321976"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.706082"
                        y3="-1.644067"
                        z3="-2.190931"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.620159"
                        y3="-1.696455"
                        z3="1.56716"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.148844"
                        y3="-2.662837"
                        z3="1.483299"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.518785"
                        y3="-1.136208"
                        z3="-0.513273"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.060751"
                        y3="-1.493953"
                        z3="1.117188"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.618703"
                        y3="1.425205"
                        z3="-1.288821"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.405327"
                        y3="0.875467"
                        z3="1.604534"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.820205"
                        y3="-3.845103"
                        z3="-1.442678"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-2.054117"
                        y3="-4.323599"
                        z3="0.063331"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.657072"
                        y3="-4.377533"
                        z3="-0.039221"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-3.958281"
                        y3="-3.643382"
                        z3="1.381517"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-4.832277"
                        y3="0.671044"
                        z3="-1.351981"/>
                  <atom elementType="H"
                        id="a62"
                        x3="2.431107"
                        y3="2.959628"
                        z3="-1.800084"/>
                  <atom elementType="H"
                        id="a63"
                        x3="0.890097"
                        y3="3.861493"
                        z3="-1.775565"/>
                  <atom elementType="H"
                        id="a64"
                        x3="2.293779"
                        y3="4.465114"
                        z3="-0.855085"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-7.141508"
                        y3="-3.35388"
                        z3="1.332978"/>
                  <atom elementType="H"
                        id="a66"
                        x3="-7.441285"
                        y3="1.255603"
                        z3="-0.571307"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-9.229622"
                        y3="-2.041154"
                        z3="1.512357"/>
                  <atom elementType="H"
                        id="a68"
                        x3="-2.874622"
                        y3="5.205322"
                        z3="-0.714058"/>
                  <atom elementType="H"
                        id="a69"
                        x3="-3.81367"
                        y3="3.887161"
                        z3="-1.440429"/>
                  <atom elementType="H"
                        id="a70"
                        x3="-4.258324"
                        y3="4.50914"
                        z3="0.176861"/>
                  <atom elementType="H"
                        id="a71"
                        x3="4.20822"
                        y3="-1.542436"
                        z3="-0.319192"/>
                  <atom elementType="H"
                        id="a72"
                        x3="6.000636"
                        y3="2.156104"
                        z3="0.955867"/>
                  <atom elementType="H"
                        id="a73"
                        x3="-9.149825"
                        y3="2.274769"
                        z3="0.61137"/>
                  <atom elementType="H"
                        id="a74"
                        x3="-9.705371"
                        y3="1.586077"
                        z3="-0.939346"/>
                  <atom elementType="H"
                        id="a75"
                        x3="-10.85982"
                        y3="1.84714"
                        z3="0.386149"/>
                  <atom elementType="H"
                        id="a76"
                        x3="8.62245"
                        y3="1.071117"
                        z3="2.747049"/>
                  <atom elementType="H"
                        id="a77"
                        x3="9.661974"
                        y3="0.035971"
                        z3="1.725973"/>
                  <atom elementType="H"
                        id="a78"
                        x3="10.010037"
                        y3="1.772691"
                        z3="1.883402"/>
                  <atom elementType="H"
                        id="a79"
                        x3="4.819438"
                        y3="-3.731048"
                        z3="-0.0203"/>
                  <atom elementType="H"
                        id="a80"
                        x3="4.871356"
                        y3="-3.231198"
                        z3="-1.737176"/>
                  <atom elementType="H"
                        id="a81"
                        x3="5.866197"
                        y3="-4.590166"
                        z3="-1.170039"/>
                  <atom elementType="H"
                        id="a82"
                        x3="10.200814"
                        y3="-1.876709"
                        z3="-1.32439"/>
                  <atom elementType="H"
                        id="a83"
                        x3="8.597707"
                        y3="-1.87075"
                        z3="-2.093308"/>
                  <atom elementType="H"
                        id="a84"
                        x3="8.986518"
                        y3="-3.096978"
                        z3="-0.858759"/>
                  <atom elementType="H"
                        id="a85"
                        x3="2.614912"
                        y3="2.512969"
                        z3="0.72938"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a85" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a61" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a51" order="S"/>
                  <bond atomRefs2="a17 a52" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a20 a56" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a57" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a60" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a62" order="S"/>
                  <bond atomRefs2="a28 a64" order="S"/>
                  <bond atomRefs2="a28 a63" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a66" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a67" order="S"/>
                  <bond atomRefs2="a34 a69" order="S"/>
                  <bond atomRefs2="a34 a68" order="S"/>
                  <bond atomRefs2="a34 a70" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a71" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a72" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a73" order="S"/>
                  <bond atomRefs2="a40 a74" order="S"/>
                  <bond atomRefs2="a40 a75" order="S"/>
                  <bond atomRefs2="a42 a76" order="S"/>
                  <bond atomRefs2="a42 a77" order="S"/>
                  <bond atomRefs2="a42 a78" order="S"/>
                  <bond atomRefs2="a43 a79" order="S"/>
                  <bond atomRefs2="a43 a80" order="S"/>
                  <bond atomRefs2="a43 a81" order="S"/>
                  <bond atomRefs2="a44 a83" order="S"/>
                  <bond atomRefs2="a44 a82" order="S"/>
                  <bond atomRefs2="a44 a84" order="S"/>
               </bondArray>
               <formula concise="C33H41N2O9">
                  <atomArray count="33 41 2 9" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">568.3610999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C33H41N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34,36H,9-10,13,15-16H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,42,43,44,28,34,32,29,24,22,37,36,18,31,14,17,35,13,33,26,23,12,27,16,38,39,20,15,21,41,19,30,25,11,10,5,4,6,7,8,9,1,3,2/E:(2,3)(11,12)(25,26)(39,40)/CRV:7.3,8.3,11.3,12.3,14.3,17.3,19.3,20.3,21.3,23.3,25.3,26.3,29.3,30.3,32.3,33.3,37.1/rA:85OOOO1OOOOONNCCCCCCCCCC3CC3CC3C3C3CC3C3C3C3C3CC3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s12;s12;s10s14;s10s13;s13;s1s15;s2s18s19;s11s16;s10;s21;s22s23;s3s4s15;s23;s11s26;s1;s26;s2s5;s27;s29;s6s31s32;s3;s30;s35;s35;s7s37;s8s36;s6;s9s38s39;s7;s8;s9;s12;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;s22;s22;s24;s24;s11;s28;s28;s28;s29;s31;s32;s34;s34;s34;s36;s37;s40;s40;s40;s42;s42;s42;s43;s43;s43;s44;s44;s44;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">2607</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">RESERPINE_3</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">1</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">324</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1938</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5412.5995349191 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module 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">5.119e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.512 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">1.295 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.818 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">2607</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">RESERPINE_3</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">1</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">324</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1938</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5412.6061154409 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module 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">5.119e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.503 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">0.688 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.201 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="9">wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8192</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2068.727046651143</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="85">O O O O O O O O O N N C C C C C C C C C C C C C C C C 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 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="85">0.317548 0.372741 0.309977 0.124711 0.430593 0.289037 0.277275 0.300956 0.323924 0.199085 0.373322 -0.046410 -0.062248 0.003457 -0.053899 -0.125734 -0.061074 0.002970 -0.135892 -0.099875 -0.131152 -0.062352 -0.089688 -0.019065 -0.446496 -0.085373 -0.117073 -0.027536 0.002515 -0.290257 -0.040244 -0.014371 -0.209515 -0.016059 -0.117662 0.017143 0.048206 -0.215309 -0.205897 -0.063032 -0.170883 -0.035006 -0.040054 -0.015683 0.046314 0.039046 0.026371 0.025569 0.051403 0.038914 0.024293 0.026936 0.033466 0.033526 0.039037 0.038628 0.024888 0.018550 0.029804 0.021952 -0.032384 0.003222 0.008849 0.015791 0.023274 0.008747 0.024081 0.013057 0.007552 0.013894 0.024248 0.040105 0.001463 0.003272 0.013416 0.002244 0.000795 0.014957 0.008375 0.008114 0.019175 0.015312 0.010679 0.005833 -0.168386</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="85">O O O O O O O O O N N C C C C C C C C C C C C C C C C 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 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="85">8.3013 8.2355 8.2504 8.3779 8.2759 8.2814 8.3050 8.2979 8.2794 7.1444 7.1746 5.9766 5.8582 6.3922 5.9829 5.8390 6.2668 6.3650 5.9675 5.8411 5.9885 6.1343 6.1462 6.0758 5.7117 6.0240 6.0047 6.1579 6.1288 5.4454 6.1618 6.1514 5.7336 6.1328 6.1221 6.1845 6.1256 5.8859 5.7434 6.1282 5.7773 6.1039 6.1388 6.1217 0.8816 0.9079 0.8999 0.8959 0.8919 0.9082 0.8781 0.9053 0.8857 0.9035 0.8698 0.8630 0.9075 0.9095 0.9077 0.9131 0.8792 0.8895 0.8454 0.8666 0.8811 0.9194 0.8789 0.8774 0.8929 0.8652 0.8739 0.8608 0.9092 0.9029 0.8772 0.9062 0.8899 0.8746 0.8934 0.8903 0.8730 0.8720 0.8843 0.8818 0.7447</array>
                     <array dataType="xsd:double" dictRef="o:za" size="85">8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 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="85">-0.3013 -0.2355 -0.2504 -0.3779 -0.2759 -0.2814 -0.3050 -0.2979 -0.2794 -0.1444 -0.1746 0.0234 0.1418 -0.3922 0.0171 0.1610 -0.2668 -0.3650 0.0325 0.1589 0.0115 -0.1343 -0.1462 -0.0758 0.2883 -0.0240 -0.0047 -0.1579 -0.1288 0.5546 -0.1618 -0.1514 0.2664 -0.1328 -0.1221 -0.1845 -0.1256 0.1141 0.2566 -0.1282 0.2227 -0.1039 -0.1388 -0.1217 0.1184 0.0921 0.1001 0.1041 0.1081 0.0918 0.1219 0.0947 0.1143 0.0965 0.1302 0.1370 0.0925 0.0905 0.0923 0.0869 0.1208 0.1105 0.1546 0.1334 0.1189 0.0806 0.1211 0.1226 0.1071 0.1348 0.1261 0.1392 0.0908 0.0971 0.1228 0.0938 0.1101 0.1254 0.1066 0.1097 0.1270 0.1280 0.1157 0.1182 0.2553</array>
                     <array dataType="xsd:double" dictRef="o:va" size="85">2.0809 2.2361 2.1659 2.0951 2.2795 2.1166 2.0491 2.1030 2.1367 2.8535 3.3786 3.8583 3.7729 4.0004 3.9141 4.0565 4.1195 4.0396 3.8999 3.7018 3.7335 3.9921 3.7609 3.7911 4.2324 3.8592 4.0875 3.8408 4.0046 3.9467 3.9599 3.9723 3.9356 3.8745 3.8347 3.9578 4.1244 4.0447 3.8355 3.8950 3.9201 3.8465 3.8897 3.8568 1.0329 1.0144 1.0238 1.0116 1.0388 0.9909 0.9988 1.0031 1.0284 1.0261 0.9982 1.0092 1.0011 0.9993 1.0066 0.9972 1.0406 0.9856 1.0027 0.9899 1.0065 1.0333 1.0182 0.9962 0.9938 0.9921 1.0267 1.0269 0.9882 0.9879 0.9987 0.9921 0.9934 0.9940 0.9862 0.9857 0.9985 0.9933 0.9932 0.9914 1.0991</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="85">2.0809 2.2361 2.1659 2.0951 2.2795 2.1166 2.0491 2.1030 2.1367 2.8535 3.3786 3.8583 3.7729 4.0004 3.9141 4.0565 4.1195 4.0396 3.8999 3.7018 3.7335 3.9921 3.7609 3.7911 4.2324 3.8592 4.0875 3.8408 4.0046 3.9467 3.9599 3.9723 3.9356 3.8745 3.8347 3.9578 4.1244 4.0447 3.8355 3.8950 3.9201 3.8465 3.8897 3.8568 1.0329 1.0144 1.0238 1.0116 1.0388 0.9909 0.9988 1.0031 1.0284 1.0261 0.9982 1.0092 1.0011 0.9993 1.0066 0.9972 1.0406 0.9856 1.0027 0.9899 1.0065 1.0333 1.0182 0.9962 0.9938 0.9921 1.0267 1.0269 0.9882 0.9879 0.9987 0.9921 0.9934 0.9940 0.9862 0.9857 0.9985 0.9933 0.9932 0.9914 1.0991</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="85">-0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 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="91">0.8939 0.8756 0.2622 0.7652 1.3408 1.2362 0.8737 1.9183 1.3663 0.7793 1.1126 0.9392 1.0333 0.8945 1.1142 0.9220 1.1612 0.8744 0.9889 0.9482 0.9456 1.1047 1.1556 0.9866 0.9852 0.8767 0.9548 0.9800 0.9349 0.8350 1.0063 0.8458 1.0452 0.9972 0.9085 0.9387 1.0044 1.0328 1.0174 1.0126 0.9805 0.9366 1.0400 0.9973 0.8902 0.9891 1.0249 1.5982 0.8913 1.0008 1.0165 0.9311 1.1674 0.9957 1.0180 1.3903 1.2537 1.3670 0.9728 0.9648 0.9784 1.5957 0.9674 1.1159 1.4620 0.8899 1.3020 0.9787 0.9792 0.9768 0.9812 1.3113 1.3369 1.4399 0.9285 1.5343 0.9348 1.3363 1.2432 0.9769 0.9775 0.9866 0.9723 0.9756 0.9858 0.9780 0.9771 0.9845 0.9835 0.9780 0.9762</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="91">0 18 0 27 0 84 1 19 1 29 2 24 2 33 3 24 4 29 4 84 5 32 5 39 6 37 6 41 7 38 7 42 8 40 8 43 9 15 9 16 9 21 10 20 10 26 10 60 11 12 11 13 11 14 11 44 12 16 12 17 12 45 13 15 13 46 13 47 14 18 14 24 14 48 15 20 15 49 16 50 16 51 17 19 17 52 17 53 18 19 18 54 19 55 20 22 21 23 21 56 21 57 22 23 22 25 23 58 23 59 25 26 25 28 26 30 27 61 27 62 27 63 28 31 28 64 29 34 30 32 30 65 31 32 31 66 33 67 33 68 33 69 34 35 34 36 35 38 35 70 36 37 36 71 37 40 38 40 39 72 39 73 39 74 41 75 41 76 41 77 42 78 42 79 42 80 43 81 43 82 43 83</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="85">O O O O O O O O O N N C C C C C C C C C C C C C C C C 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 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="85">-0.301319 -0.235542 -0.250413 -0.377938 -0.275931 -0.281443 -0.305047 -0.297872 -0.279396 -0.144438 -0.174626 0.023384 0.141773 -0.392158 0.017128 0.160961 -0.266841 -0.365006 0.032453 0.158861 0.011502 -0.134253 -0.146171 -0.075801 0.288260 -0.023975 -0.004652 -0.157891 -0.128825 0.554601 -0.161805 -0.151420 0.266414 -0.132780 -0.122084 -0.184461 -0.125629 0.114102 0.256639 -0.128222 0.222711 -0.103938 -0.138801 -0.121743 0.118415 0.092086 0.100146 0.104086 0.108104 0.091820 0.121910 0.094674 0.114306 0.096516 0.130222 0.136975 0.092544 0.090548 0.092313 0.086871 0.120750 0.110532 0.154577 0.133432 0.118948 0.080580 0.121065 0.122584 0.107051 0.134776 0.126078 0.139242 0.090820 0.097081 0.122814 0.093768 0.110113 0.125420 0.106596 0.109682 0.126958 0.128045 0.115667 0.118225 0.255292</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1938">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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                        id="a42"
                        x3="9.222248"
                        y3="1.027104"
                        z3="1.83437"/>
                  <atom elementType="C"
                        id="a43"
                        x3="5.45695"
                        y3="-3.621548"
                        z3="-0.90035"/>
                  <atom elementType="C"
                        id="a44"
                        x3="9.142865"
                        y3="-2.069156"
                        z3="-1.171524"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.569608"
                        y3="0.72288"
                        z3="0.780816"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.831316"
                        y3="-0.265247"
                        z3="2.082714"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.560566"
                        y3="0.798821"
                        z3="-1.679956"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.060512"
                        y3="-0.074974"
                        z3="-1.750869"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.768858"
                        y3="2.183186"
                        z3="1.322026"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.70625"
                        y3="-1.643915"
                        z3="-2.191118"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.620205"
                        y3="-1.696613"
                        z3="1.566961"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.148886"
                        y3="-2.662987"
                        z3="1.482974"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.518696"
                        y3="-1.136227"
                        z3="-0.513527"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.060682"
                        y3="-1.494155"
                        z3="1.11688"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.618733"
                        y3="1.425307"
                        z3="-1.288849"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.405288"
                        y3="0.875223"
                        z3="1.604442"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.820364"
                        y3="-3.84502"
                        z3="-1.44303"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-2.054225"
                        y3="-4.32363"
                        z3="0.062918"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.657191"
                        y3="-4.377526"
                        z3="-0.039576"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-3.958356"
                        y3="-3.643521"
                        z3="1.381215"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-4.832389"
                        y3="0.671127"
                        z3="-1.351955"/>
                  <atom elementType="H"
                        id="a62"
                        x3="2.431777"
                        y3="2.9594"
                        z3="-1.799506"/>
                  <atom elementType="H"
                        id="a63"
                        x3="0.8908"
                        y3="3.861357"
                        z3="-1.77556"/>
                  <atom elementType="H"
                        id="a64"
                        x3="2.294197"
                        y3="4.464934"
                        z3="-0.854614"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-7.141548"
                        y3="-3.353948"
                        z3="1.332833"/>
                  <atom elementType="H"
                        id="a66"
                        x3="-7.441369"
                        y3="1.255653"
                        z3="-0.571161"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-9.229664"
                        y3="-2.041242"
                        z3="1.512326"/>
                  <atom elementType="H"
                        id="a68"
                        x3="-2.874345"
                        y3="5.205421"
                        z3="-0.713852"/>
                  <atom elementType="H"
                        id="a69"
                        x3="-3.813856"
                        y3="3.887377"
                        z3="-1.439833"/>
                  <atom elementType="H"
                        id="a70"
                        x3="-4.257953"
                        y3="4.50961"
                        z3="0.177515"/>
                  <atom elementType="H"
                        id="a71"
                        x3="4.208258"
                        y3="-1.542624"
                        z3="-0.31898"/>
                  <atom elementType="H"
                        id="a72"
                        x3="6.000454"
                        y3="2.156338"
                        z3="0.95519"/>
                  <atom elementType="H"
                        id="a73"
                        x3="-9.149857"
                        y3="2.274736"
                        z3="0.61165"/>
                  <atom elementType="H"
                        id="a74"
                        x3="-9.705476"
                        y3="1.586176"
                        z3="-0.939103"/>
                  <atom elementType="H"
                        id="a75"
                        x3="-10.85987"
                        y3="1.847145"
                        z3="0.386461"/>
                  <atom elementType="H"
                        id="a76"
                        x3="8.622432"
                        y3="1.071613"
                        z3="2.746555"/>
                  <atom elementType="H"
                        id="a77"
                        x3="9.662032"
                        y3="0.036495"
                        z3="1.725517"/>
                  <atom elementType="H"
                        id="a78"
                        x3="10.00991"
                        y3="1.773274"
                        z3="1.882799"/>
                  <atom elementType="H"
                        id="a79"
                        x3="4.819611"
                        y3="-3.73113"
                        z3="-0.019564"/>
                  <atom elementType="H"
                        id="a80"
                        x3="4.871517"
                        y3="-3.231681"
                        z3="-1.73656"/>
                  <atom elementType="H"
                        id="a81"
                        x3="5.866444"
                        y3="-4.590449"
                        z3="-1.169088"/>
                  <atom elementType="H"
                        id="a82"
                        x3="10.200914"
                        y3="-1.87683"
                        z3="-1.323948"/>
                  <atom elementType="H"
                        id="a83"
                        x3="8.597841"
                        y3="-1.871088"
                        z3="-2.092947"/>
                  <atom elementType="H"
                        id="a84"
                        x3="8.986627"
                        y3="-3.097029"
                        z3="-0.858101"/>
                  <atom elementType="H"
                        id="a85"
                        x3="2.614767"
                        y3="2.512968"
                        z3="0.728718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a85" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a61" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a51" order="S"/>
                  <bond atomRefs2="a17 a52" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a20 a56" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a57" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a60" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a62" order="S"/>
                  <bond atomRefs2="a28 a64" order="S"/>
                  <bond atomRefs2="a28 a63" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a66" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a67" order="S"/>
                  <bond atomRefs2="a34 a69" order="S"/>
                  <bond atomRefs2="a34 a68" order="S"/>
                  <bond atomRefs2="a34 a70" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a71" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a72" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a73" order="S"/>
                  <bond atomRefs2="a40 a74" order="S"/>
                  <bond atomRefs2="a40 a75" order="S"/>
                  <bond atomRefs2="a42 a76" order="S"/>
                  <bond atomRefs2="a42 a77" order="S"/>
                  <bond atomRefs2="a42 a78" order="S"/>
                  <bond atomRefs2="a43 a79" order="S"/>
                  <bond atomRefs2="a43 a80" order="S"/>
                  <bond atomRefs2="a43 a81" order="S"/>
                  <bond atomRefs2="a44 a83" order="S"/>
                  <bond atomRefs2="a44 a82" order="S"/>
                  <bond atomRefs2="a44 a84" order="S"/>
               </bondArray>
               <formula concise="C33H41N2O9">
                  <atomArray count="33 41 2 9" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">568.3610999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C33H41N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34,36H,9-10,13,15-16H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,42,43,44,28,34,32,29,24,22,37,36,18,31,14,17,35,13,33,26,23,12,27,16,38,39,20,15,21,41,19,30,25,11,10,5,4,6,7,8,9,1,3,2/E:(2,3)(11,12)(25,26)(39,40)/CRV:7.3,8.3,11.3,12.3,14.3,17.3,19.3,20.3,21.3,23.3,25.3,26.3,29.3,30.3,32.3,33.3,37.1/rA:85OOOO1OOOOONNCCCCCCCCCC3CC3CC3C3C3CC3C3C3C3C3CC3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s12;s12;s10s14;s10s13;s13;s1s15;s2s18s19;s11s16;s10;s21;s22s23;s3s4s15;s23;s11s26;s1;s26;s2s5;s27;s29;s6s31s32;s3;s30;s35;s35;s7s37;s8s36;s6;s9s38s39;s7;s8;s9;s12;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;s22;s22;s24;s24;s11;s28;s28;s28;s29;s31;s32;s34;s34;s34;s36;s37;s40;s40;s40;s42;s42;s42;s43;s43;s43;s44;s44;s44;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2068.67804633</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">5412.59953492</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-7481.27758124</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-13562.47828995</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">6081.20070871</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4128.37221943</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2059.69417311</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00436175</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">162.000001018688</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">162.000001018688</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">324.000002037375</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-197.323257162256</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1938">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 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58.6314 58.8040 58.8351 59.0042 59.0570 59.1487 59.2532 59.3583 59.3875 59.6702 59.7080 59.8080 59.9334 59.9569 60.2438 60.3624 60.5233 60.6404 60.7021 60.7696 60.8950 61.0505 61.3013 61.3535 61.5724 61.6065 61.7003 61.9182 61.9444 62.1420 62.2693 62.3369 62.4725 62.5247 62.6789 62.8231 62.9528 63.0408 63.1947 63.6521 63.7038 63.7960 63.8968 64.2154 64.6871 64.6986 65.0230 65.0750 65.2926 65.4502 65.5395 65.6363 65.7434 65.9788 66.0595 66.2106 66.2223 66.3308 66.6340 66.7743 66.8723 67.0185 67.2090 67.4055 67.4091 67.6028 67.8175 67.9203 68.1276 68.2943 68.3142 68.3633 68.5837 68.7612 68.8443 69.2500 69.3143 69.4098 69.4481 69.5591 69.7343 69.8055 69.8462 70.0335 70.1083 70.1712 70.3020 70.4226 70.5050 70.6196 70.7792 70.9158 71.0399 71.3307 71.3644 71.4638 71.5649 71.7376 71.8139 71.8833 72.1047 72.1482 72.1877 72.4265 72.5124 72.5557 72.6718 72.8941 73.0013 73.1584 73.2387 73.3026 73.5337 73.6004 73.7445 73.8136 73.9493 74.0047 74.1173 74.2627 74.3483 74.4522 74.5031 74.6462 74.7205 74.9170 74.9473 74.9639 75.0863 75.3213 75.3680 75.4199 75.5373 75.6064 75.7512 75.7809 75.9230 76.0353 76.1247 76.1800 76.2531 76.3029 76.3903 76.5065 76.5642 76.6052 76.6950 76.7851 76.8987 76.9325 77.0746 77.1748 77.2449 77.3252 77.4631 77.5197 77.5598 77.6640 77.7140 77.7508 77.7926 77.9487 78.0509 78.0794 78.1737 78.2255 78.2442 78.2838 78.4866 78.6063 78.6552 78.8729 78.9332 79.0549 79.1069 79.1562 79.2882 79.3403 79.3812 79.5613 79.5902 79.6695 79.7112 79.7516 79.8330 79.8934 79.9856 80.0338 80.1779 80.2003 80.2464 80.3031 80.4177 80.5199 80.5742 80.5946 80.7302 80.7682 80.8863 80.9621 80.9816 81.0198 81.1014 81.1922 81.3214 81.3771 81.4180 81.5657 81.6581 81.7642 81.8628 81.8989 81.9326 82.0517 82.1718 82.2487 82.3297 82.4240 82.4694 82.5503 82.5935 82.6803 82.7045 82.8295 82.9144 82.9378 83.0679 83.1412 83.1986 83.3157 83.3796 83.4537 83.4881 83.5270 83.7589 83.7785 83.8613 83.8871 84.0157 84.1977 84.3487 84.3870 84.4734 84.5867 84.6056 84.6381 84.9243 84.9885 85.0282 85.1377 85.1924 85.2800 85.3329 85.4259 85.5045 85.5497 85.6160 85.6503 85.6988 85.8841 85.9970 86.0449 86.0883 86.1635 86.2122 86.2799 86.4088 86.4852 86.6437 86.7024 86.7893 86.8969 87.0502 87.0946 87.1620 87.1788 87.2580 87.3498 87.5487 87.5753 87.6492 87.6894 87.7707 87.8266 87.8982 87.9912 88.1147 88.1381 88.1649 88.3802 88.4111 88.5601 88.6597 88.6975 88.8610 88.8769 89.0237 89.0908 89.1291 89.2591 89.3409 89.5643 89.5983 89.6788 89.7428 89.8096 89.9207 90.0017 90.0797 90.2064 90.2627 90.3120 90.3449 90.3640 90.5027 90.5274 90.6226 90.7122 90.7778 90.8375 90.8872 91.0254 91.0530 91.1727 91.2252 91.3190 91.4038 91.4447 91.5658 91.5885 91.6804 91.7332 91.7912 91.8855 91.9400 92.0098 92.1261 92.1764 92.2365 92.2653 92.3497 92.4501 92.5500 92.6676 92.7484 92.7810 92.8307 92.9039 92.9677 93.0517 93.0947 93.2716 93.2822 93.4595 93.5410 93.6455 93.7307 93.8296 93.9056 93.9862 94.0361 94.1002 94.1984 94.2874 94.3604 94.4167 94.4287 94.5059 94.6342 94.6784 94.7845 94.8439 94.9317 95.0805 95.1894 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105.7904 105.8703 105.9358 106.0997 106.2334 106.2969 106.3663 106.4084 106.4438 106.5720 106.6965 106.8304 106.9222 107.1300 107.1539 107.2522 107.4139 107.4600 107.5746 107.6256 107.8563 108.0213 108.1540 108.2525 108.2979 108.3554 108.4324 108.5515 108.6188 108.6933 108.8150 108.8532 108.9774 109.1899 109.2876 109.3170 109.4151 109.5268 109.5576 109.7198 109.7397 109.8367 109.9786 110.0062 110.1512 110.1540 110.2341 110.2759 110.5223 110.6560 110.6821 110.7739 111.0356 111.1107 111.1148 111.1950 111.3158 111.3385 111.4272 111.4544 111.5451 111.7228 111.8516 111.9235 111.9831 112.0815 112.1838 112.2001 112.2303 112.3683 112.4453 112.5354 112.6794 112.7425 112.7945 112.8829 112.9570 113.0471 113.2217 113.2368 113.3215 113.3859 113.5276 113.5836 113.6592 113.7524 113.8572 113.9188 114.0251 114.2508 114.3970 114.4224 114.4508 114.5361 114.5885 114.8198 114.8300 114.8761 114.9356 115.0479 115.1416 115.2180 115.3529 115.4418 115.5373 115.6087 115.6338 115.7912 115.8401 115.9197 116.0380 116.1534 116.2301 116.2884 116.3354 116.3865 116.4882 116.6627 116.7093 116.8451 116.9508 117.1343 117.2296 117.4797 117.4822 117.5729 117.6175 117.7952 117.8917 118.0223 118.1521 118.3043 118.3353 118.4236 118.6458 118.7206 118.8105 118.9097 119.0614 119.1422 119.3343 119.4782 119.5535 119.7787 119.9050 119.9960 120.0324 120.1951 120.4000 120.4784 120.5012 120.6094 120.8752 120.9038 121.1195 121.2760 121.3980 121.4529 121.5675 121.7848 121.8460 121.9197 121.9719 122.0024 122.1935 122.3545 122.3879 122.5395 122.7045 122.8613 122.9136 123.0737 123.1182 123.1617 123.4090 123.4325 123.5061 123.6290 123.7928 123.8359 123.8670 123.9696 124.0077 124.2096 124.2202 124.2587 124.4270 124.4874 124.5472 124.6304 124.7925 124.8203 124.9108 124.9541 125.1139 125.5056 125.5204 125.6967 125.7525 126.0035 126.0364 126.2343 126.3691 126.6092 126.7323 126.8861 126.9322 127.1102 127.2152 127.4036 127.4251 127.5265 127.5918 127.9142 128.1299 128.3439 128.3964 128.5421 128.9269 129.1965 129.2330 129.2660 129.5189 129.6068 129.6591 129.8256 129.8856 130.2994 130.3653 130.4079 130.5305 130.6957 130.7101 130.8876 131.1900 131.3898 131.5160 131.6003 131.6350 131.8125 131.9277 132.0182 132.2412 132.3699 132.6254 132.7051 132.7659 132.8718 132.9846 133.1473 133.3976 133.5066 133.5402 133.6776 133.7059 133.9563 134.1611 134.2680 134.4404 134.6165 134.6686 134.9715 135.0455 135.0923 135.2916 135.4782 135.5738 135.6505 135.8206 135.8891 136.0075 136.0869 136.5269 136.5551 136.6019 136.6291 136.7542 136.7898 136.9419 137.1595 137.2364 137.3010 137.3305 137.4197 137.6244 137.7483 137.8600 138.0387 138.1755 138.2036 138.4043 138.4996 138.6837 138.7681 138.8208 139.0659 139.1664 139.1884 139.3040 139.4563 139.5585 139.6888 139.8240 139.9587 140.0574 140.1050 140.1789 140.3480 140.4653 140.5107 140.8173 141.0812 141.1017 141.1986 141.3780 141.5299 141.6451 141.6907 141.8862 141.9954 142.1085 142.1854 142.2383 142.3572 142.4682 142.5575 142.6457 142.8024 142.8086 142.8665 143.0147 143.2427 143.3678 143.4109 143.4654 143.6283 143.6897 143.7544 143.8455 144.0816 144.2823 144.3697 144.5390 144.6542 144.6857 144.7612 145.0839 145.2096 145.3802 145.4825 145.7470 145.7777 146.0477 146.1228 146.1349 146.4243 146.4758 146.6157 146.7052 146.7847 146.8900 147.0095 147.2348 147.4272 147.5056 147.7980 148.0345 148.1007 148.1539 148.2863 148.4690 148.6117 148.6918 148.8488 149.0048 149.2062 149.3945 149.5679 149.6726 149.7666 149.8089 150.1687 150.3910 150.6059 150.6704 150.8615 151.0271 151.1429 151.2074 151.3079 151.4811 151.5727 151.8312 151.9014 151.9368 152.0899 152.1455 152.2009 152.3172 152.4397 152.4861 152.6754 152.7119 152.7479 152.8113 153.1210 153.3371 153.3681 153.5495 153.7023 153.7433 153.8299 153.9748 154.0770 154.2730 154.4474 154.7042 154.8570 154.9735 155.0507 155.2622 155.3779 155.6382 155.9929 156.2235 156.2504 156.3567 156.9205 156.9863 157.5772 157.7460 157.7701 158.1129 158.2702 158.4313 158.7437 159.1674 159.2153 159.3199 159.5442 159.8658 160.0987 160.3953 160.6185 160.7379 160.9125 161.1860 161.1995 161.2602 162.0200 162.1221 162.1525 162.4026 162.7950 163.1753 163.6926 164.7695 164.9707 165.0881 165.4092 165.7160 166.1787 166.2401 166.7129 166.9728 167.0595 167.4311 167.4917 167.8208 168.0174 168.6886 168.9040 169.2661 169.7771 171.0283 171.1297 172.1532 172.1658 172.5157 172.9977 173.4765 174.3084 174.4965 175.1244 175.7032 176.2640 176.9697 177.4796 178.1263 178.8339 178.8683 180.0335 180.2931 180.4947 181.5532 181.9018 182.9310 183.2757 183.7118 184.0071 184.2842 184.4287 184.4900 185.0640 185.5845 186.3743 186.8878 187.1225 187.4320 187.5678 188.2890 188.6519 188.7685 189.3676 189.8907 189.9980 190.5214 190.7012 190.8819 191.6449 192.5979 192.8852 194.3615 194.8904 195.1382 195.1709 196.6493 198.2588 198.7278 199.1843 200.4932 200.7697 201.0351 201.0436 201.4863 203.4766 203.9459 204.3426 204.8477 205.7117 205.8859 207.8202 212.4815 618.4685 620.0473 627.6354 628.8138 629.0281 629.1355 631.0963 631.7022 632.3657 633.0530 633.6393 633.8813 634.7197 635.9382 636.3480 636.7928 638.7538 639.7803 639.9489 640.2332 641.2525 641.3670 642.3346 642.3458 643.0582 643.3077 643.4675 644.0688 644.5195 645.5387 647.1933 652.4347 657.3553 899.9926 901.9941 1199.3244 1200.4327 1204.2087 1206.3372 1208.1785 1209.0419 1211.2828 1211.6501 1212.4703</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="85">O O O O O O O O O N N C C C C C C C C C C C C C C C C 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 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="85">-0.301078 -0.235554 -0.250412 -0.377926 -0.275970 -0.281434 -0.305018 -0.297854 -0.279396 -0.144493 -0.174712 0.023487 0.142023 -0.391835 0.017009 0.160679 -0.267000 -0.365060 0.032241 0.158908 0.011769 -0.134332 -0.146585 -0.075674 0.288219 -0.023413 -0.004695 -0.157928 -0.129135 0.554498 -0.161748 -0.151313 0.266226 -0.132776 -0.122036 -0.184498 -0.125575 0.114029 0.256636 -0.128245 0.222723 -0.103944 -0.138809 -0.121748 0.118422 0.092105 0.100127 0.104070 0.108113 0.091845 0.121956 0.094666 0.114312 0.096510 0.130234 0.137006 0.092555 0.090533 0.092310 0.086843 0.120766 0.110558 0.154547 0.133457 0.118955 0.080635 0.121075 0.122577 0.107052 0.134779 0.126076 0.139261 0.090819 0.097085 0.122815 0.093772 0.110123 0.125415 0.106600 0.109690 0.126959 0.128041 0.115670 0.118226 0.255187</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="85">O O O O O O O O O N N C C C C C C C C C C C C C C C C 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 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="85">0.317751 0.372758 0.309973 0.124686 0.430593 0.289035 0.277277 0.300954 0.323919 0.199084 0.373318 -0.046411 -0.062252 0.003456 -0.053900 -0.125737 -0.061070 0.002972 -0.135850 -0.099892 -0.131155 -0.062352 -0.089687 -0.019064 -0.446505 -0.085371 -0.117074 -0.027491 0.002514 -0.290266 -0.040247 -0.014372 -0.209516 -0.016055 -0.117663 0.017144 0.048210 -0.215318 -0.205898 -0.063031 -0.170886 -0.035004 -0.040051 -0.015679 0.046318 0.039048 0.026371 0.025572 0.051408 0.038916 0.024292 0.026937 0.033465 0.033526 0.039040 0.038638 0.024887 0.018549 0.029805 0.021952 -0.032381 0.003228 0.008879 0.015805 0.023275 0.008749 0.024082 0.013056 0.007553 0.013894 0.024248 0.040105 0.001463 0.003273 0.013417 0.002245 0.000793 0.014955 0.008376 0.008115 0.019175 0.015311 0.010681 0.005833 -0.168697</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="85">O O O O O O O O O N N C C C C C C C C C C C C C C C C 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 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="85">8.3011 8.2356 8.2504 8.3779 8.2760 8.2814 8.3050 8.2979 8.2794 7.1445 7.1747 5.9765 5.8580 6.3918 5.9830 5.8393 6.2670 6.3651 5.9678 5.8411 5.9882 6.1343 6.1466 6.0757 5.7118 6.0234 6.0047 6.1579 6.1291 5.4455 6.1617 6.1513 5.7338 6.1328 6.1220 6.1845 6.1256 5.8860 5.7434 6.1282 5.7773 6.1039 6.1388 6.1217 0.8816 0.9079 0.8999 0.8959 0.8919 0.9082 0.8780 0.9053 0.8857 0.9035 0.8698 0.8630 0.9074 0.9095 0.9077 0.9132 0.8792 0.8894 0.8455 0.8665 0.8810 0.9194 0.8789 0.8774 0.8929 0.8652 0.8739 0.8607 0.9092 0.9029 0.8772 0.9062 0.8899 0.8746 0.8934 0.8903 0.8730 0.8720 0.8843 0.8818 0.7448</array>
                     <array dataType="xsd:double" dictRef="o:za" size="85">8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 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="85">-0.3011 -0.2356 -0.2504 -0.3779 -0.2760 -0.2814 -0.3050 -0.2979 -0.2794 -0.1445 -0.1747 0.0235 0.1420 -0.3918 0.0170 0.1607 -0.2670 -0.3651 0.0322 0.1589 0.0118 -0.1343 -0.1466 -0.0757 0.2882 -0.0234 -0.0047 -0.1579 -0.1291 0.5545 -0.1617 -0.1513 0.2662 -0.1328 -0.1220 -0.1845 -0.1256 0.1140 0.2566 -0.1282 0.2227 -0.1039 -0.1388 -0.1217 0.1184 0.0921 0.1001 0.1041 0.1081 0.0918 0.1220 0.0947 0.1143 0.0965 0.1302 0.1370 0.0926 0.0905 0.0923 0.0868 0.1208 0.1106 0.1545 0.1335 0.1190 0.0806 0.1211 0.1226 0.1071 0.1348 0.1261 0.1393 0.0908 0.0971 0.1228 0.0938 0.1101 0.1254 0.1066 0.1097 0.1270 0.1280 0.1157 0.1182 0.2552</array>
                     <array dataType="xsd:double" dictRef="o:va" size="85">2.0811 2.2361 2.1659 2.0952 2.2794 2.1167 2.0491 2.1030 2.1367 2.8536 3.3786 3.8583 3.7724 4.0004 3.9142 4.0564 4.1195 4.0398 3.8999 3.7016 3.7335 3.9922 3.7604 3.7910 4.2325 3.8589 4.0878 3.8408 4.0046 3.9470 3.9597 3.9721 3.9357 3.8745 3.8346 3.9579 4.1246 4.0448 3.8356 3.8951 3.9204 3.8465 3.8897 3.8568 1.0329 1.0144 1.0239 1.0117 1.0388 0.9909 0.9987 1.0031 1.0284 1.0261 0.9982 1.0092 1.0011 0.9993 1.0066 0.9972 1.0406 0.9856 1.0027 0.9899 1.0065 1.0332 1.0182 0.9962 0.9938 0.9921 1.0267 1.0269 0.9882 0.9879 0.9987 0.9921 0.9934 0.9940 0.9862 0.9857 0.9985 0.9933 0.9932 0.9914 1.0993</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="85">2.0811 2.2361 2.1659 2.0952 2.2794 2.1167 2.0491 2.1030 2.1367 2.8536 3.3786 3.8583 3.7724 4.0004 3.9142 4.0564 4.1195 4.0398 3.8999 3.7016 3.7335 3.9922 3.7604 3.7910 4.2325 3.8589 4.0878 3.8408 4.0046 3.9470 3.9597 3.9721 3.9357 3.8745 3.8346 3.9579 4.1246 4.0448 3.8356 3.8951 3.9204 3.8465 3.8897 3.8568 1.0329 1.0144 1.0239 1.0117 1.0388 0.9909 0.9987 1.0031 1.0284 1.0261 0.9982 1.0092 1.0011 0.9993 1.0066 0.9972 1.0406 0.9856 1.0027 0.9899 1.0065 1.0332 1.0182 0.9962 0.9938 0.9921 1.0267 1.0269 0.9882 0.9879 0.9987 0.9921 0.9934 0.9940 0.9862 0.9857 0.9985 0.9933 0.9932 0.9914 1.0993</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="85">0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -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="91">0.8938 0.8756 0.2625 0.7652 1.3408 1.2362 0.8737 1.9183 1.3663 0.7792 1.1126 0.9392 1.0332 0.8944 1.1142 0.9219 1.1612 0.8744 0.9890 0.9482 0.9457 1.1049 1.1557 0.9866 0.9852 0.8765 0.9548 0.9800 0.9346 0.8348 1.0064 0.8461 1.0452 0.9972 0.9086 0.9388 1.0044 1.0329 1.0173 1.0127 0.9805 0.9367 1.0400 0.9973 0.8901 0.9892 1.0249 1.5982 0.8915 1.0008 1.0165 0.9310 1.1672 0.9957 1.0179 1.3903 1.2538 1.3670 0.9728 0.9648 0.9784 1.5956 0.9675 1.1160 1.4620 0.8898 1.3020 0.9787 0.9792 0.9768 0.9812 1.3112 1.3370 1.4400 0.9285 1.5343 0.9347 1.3364 1.2433 0.9769 0.9775 0.9866 0.9723 0.9756 0.9859 0.9780 0.9771 0.9845 0.9835 0.9780 0.9762</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="91">0 18 0 27 0 84 1 19 1 29 2 24 2 33 3 24 4 29 4 84 5 32 5 39 6 37 6 41 7 38 7 42 8 40 8 43 9 15 9 16 9 21 10 20 10 26 10 60 11 12 11 13 11 14 11 44 12 16 12 17 12 45 13 15 13 46 13 47 14 18 14 24 14 48 15 20 15 49 16 50 16 51 17 19 17 52 17 53 18 19 18 54 19 55 20 22 21 23 21 56 21 57 22 23 22 25 23 58 23 59 25 26 25 28 26 30 27 61 27 62 27 63 28 31 28 64 29 34 30 32 30 65 31 32 31 66 33 67 33 68 33 69 34 35 34 36 35 38 35 70 36 37 36 71 37 40 38 40 39 72 39 73 39 74 41 75 41 76 41 77 42 78 42 79 42 80 43 81 43 82 43 83</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.049000560</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2068.727046700659</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-3.18049 7.72534 4.54485 -4.24387 4.97182 0.72795 -2.60194 2.41292 -0.18903</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.60666</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">11.70919</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">609.70</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-2068.72704670</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.71932480</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.03869009</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-2067.96619928</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.04152263</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.71932480</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.76084743</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2067.96619928</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2067.96525507</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2067.96525507</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.11020082</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-2068.07545589</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.65159081</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
