<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.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">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268278</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.95144"
                        y3="-1.09611"
                        z3="-0.63531"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.81194"
                        y3="1.01123"
                        z3="1.59674"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.68434"
                        y3="-0.4974"
                        z3="-0.14655"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.26519"
                        y3="0.94358"
                        z3="0.41341"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.28096"
                        y3="1.93617"
                        z3="-0.76848"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.38199"
                        y3="3.27345"
                        z3="-0.41571"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.57773"
                        y3="-0.08359"
                        z3="0.80985"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.24351"
                        y3="-0.19192"
                        z3="0.11841"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.58236"
                        y3="-1.11968"
                        z3="0.29145"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.91461"
                        y3="-1.03571"
                        z3="1.04424"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.47179"
                        y3="4.15362"
                        z3="0.50715"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.17289"
                        y3="0.49387"
                        z3="0.69895"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.91752"
                        y3="-2.07167"
                        z3="0.51625"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6843"
                        y3="4.75795"
                        z3="-0.19644"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.24847"
                        y3="-1.99783"
                        z3="1.26045"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.00602"
                        y3="-1.04799"
                        z3="-0.09177"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.29809"
                        y3="-2.10141"
                        z3="-0.98516"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.99007"
                        y3="-0.57142"
                        z3="0.7906"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.57478"
                        y3="-2.66195"
                        z3="-0.98626"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.26096"
                        y3="-1.14875"
                        z3="0.77152"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.56022"
                        y3="-2.19019"
                        z3="-0.11191"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.59125"
                        y3="1.50036"
                        z3="1.33666"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.3278"
                        y3="2.11467"
                        z3="-1.08862"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.22942"
                        y3="1.4838"
                        z3="-1.64284"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.36566"
                        y3="3.08964"
                        z3="0.06797"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.60933"
                        y3="3.82266"
                        z3="-1.35077"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.4300"
                        y3="-0.21332"
                        z3="1.90487"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.98942"
                        y3="0.94103"
                        z3="0.69319"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.7429"
                        y3="-0.9730"
                        z3="-0.79538"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.14799"
                        y3="-2.13675"
                        z3="0.38525"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.75109"
                        y3="-1.19441"
                        z3="2.1278"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.34355"
                        y3="-0.01957"
                        z3="0.95053"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.79839"
                        y3="3.56754"
                        z3="1.38937"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.16251"
                        y3="4.96767"
                        z3="0.91415"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.4921"
                        y3="-3.0904"
                        z3="0.61152"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.08594"
                        y3="-1.91579"
                        z3="-0.56757"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.26863"
                        y3="5.3829"
                        z3="0.48854"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.35369"
                        y3="3.98564"
                        z3="-0.59034"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.38531"
                        y3="5.3910"
                        z3="-1.0402"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.04104"
                        y3="-0.93488"
                        z3="-0.83306"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.71814"
                        y3="-1.01337"
                        z3="1.15469"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.12406"
                        y3="-2.1884"
                        z3="2.3326"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.95718"
                        y3="-2.74101"
                        z3="0.87708"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.53937"
                        y3="-2.47938"
                        z3="-1.66636"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.76372"
                        y3="0.24071"
                        z3="1.48899"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.80404"
                        y3="-3.4751"
                        z3="-1.67437"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.02516"
                        y3="-0.78003"
                        z3="1.45584"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.55285"
                        y3="-2.63272"
                        z3="-0.11909"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
               </bondArray>
               <formula concise="C18H27NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H27NO2/c1-3-5-8-14-17(20)16(13-6-4-2)18(21)19-15-11-9-7-10-12-15/h7,9-12,16,19H,3-6,8,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,10,6,21,9,19,20,17,18,5,7,16,4,8,12,3,1,2/E:(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,20.1,21.1/rA:48O1O1NCCCCC3CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s9;s6;s2s3s4;s10;s11;s13;s3;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s3;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22309.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000268278.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268278</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">8 12 12 16 40 5 8 12 22 6 23 24 11 25 26 8 9 27 28 10 29 30 13 31 32 14 33 34 15 35 36 37 38 39 41 42 43 17 18 19 44 20 45 21 46 21 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.2128 1.2174 1.3997 1.4328 1.0375 1.5435 1.5276 1.5336 1.1264 1.5337 1.1092 1.1089 1.5347 1.1115 1.108 1.5066 1.5335 1.1125 1.1104 1.5325 1.1084 1.1099 1.5355 1.1073 1.1069 1.5266 1.1084 1.1094 1.5267 1.1081 1.1079 1.096 1.0953 1.0964 1.0959 1.096 1.0962 1.4118 1.405 1.3943 1.0875 1.396 1.0948 1.3993 1.0896 1.3981 1.0901 1.0868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">12 12 16 5 5 5 8 8 12 4 4 4 6 6 23 5 5 5 11 11 25 8 8 8 9 9 27 1 1 4 7 7 7 10 10 29 9 9 9 13 13 31 6 6 6 14 14 33 2 2 3 10 10 10 15 15 35 11 11 11 37 37 38 13 13 13 41 41 42 3 3 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">16 40 40 8 12 22 12 22 22 6 23 24 23 24 24 11 25 26 25 26 26 9 27 28 27 28 28 4 7 7 10 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 3 4 4 15 35 36 35 36 36 37 38 39 38 39 39 41 42 43 42 43 43 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 20 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">125.8815 118.1481 115.7976 108.8812 109.9217 107.8667 114.7419 109.8974 105.2955 112.3445 109.5212 109.6781 109.5137 109.7623 105.8108 113.4473 109.7829 109.0729 108.9967 109.715 105.5237 112.1136 109.0096 110.2714 109.9344 110.1851 105.0841 121.3296 123.5084 115.1554 111.4967 109.6921 109.522 110.3957 110.4206 105.1187 111.2181 110.1492 110.2168 109.6487 109.7015 105.7616 113.0635 109.8342 108.8676 110.0074 109.4349 105.3364 123.6865 120.3261 115.9676 111.6641 109.8733 109.9231 109.7098 109.7277 105.7734 111.1706 111.8407 111.5108 107.5168 107.2851 107.2787 111.7185 111.6835 111.1235 107.4121 107.3498 107.3149 116.96 122.6651 120.3715 119.334 120.7574 119.9083 119.2585 120.4932 120.2479 120.583 119.5488 119.8681 120.7688 119.324 119.9072 119.6839 120.1183 120.1978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">16 16 40 40 12 12 40 40 8 8 8 12 12 12 22 22 22 5 5 12 12 22 22 5 5 8 8 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 9 9 27 27 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 3 3 18 18 3 3 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">12 12 12 12 16 16 16 16 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">2 4 2 4 17 18 17 18 6 23 24 6 23 24 6 23 24 1 7 1 7 1 7 2 3 2 3 2 3 11 25 26 11 25 26 11 25 26 14 33 34 14 33 34 14 33 34 1 4 1 4 1 4 10 29 30 10 29 30 10 29 30 13 31 32 13 31 32 13 31 32 15 35 36 15 35 36 15 35 36 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 20 48 20 48 19 48 19 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">-0.0489 -178.4321 -175.0542 6.5626 -176.187 4.4725 -1.0782 179.5812 -165.262 -43.3307 72.378 68.2653 -169.8033 -54.0946 -46.0421 75.8893 -168.402 -78.42 100.6696 45.2302 -135.6802 163.635 -17.2755 -98.8411 79.6004 138.065 -43.4935 17.0991 -164.4595 73.7652 -48.4478 -163.6178 -48.1705 -170.3834 74.4466 -163.9226 73.8645 -41.3055 72.0571 -51.2341 -166.0937 -165.2945 71.4144 -43.4453 -50.2044 -173.4956 71.6448 8.5645 -170.5029 -113.389 67.5436 131.7343 -47.3331 -177.6231 59.7765 -55.1092 -56.1992 -178.7996 66.3147 59.1585 -63.4419 -178.3276 -179.7626 58.4565 -57.8685 -57.5667 -179.3475 64.3274 58.241 -63.5398 -179.8649 -179.9423 -57.9739 58.0319 -57.8707 64.0977 -179.8965 57.8646 179.833 -64.1612 179.7565 -60.0481 60.0784 -57.0481 63.1473 -176.7262 58.2264 178.4218 -61.4517 -60.1627 60.1696 179.9696 177.7748 -61.8929 57.907 61.9755 -177.6922 -57.8923 -179.1592 1.0357 0.1974 -179.6077 179.1453 -1.1043 -0.1734 179.5769 -0.0686 179.9955 179.7382 -0.1977 0.0207 179.9826 -179.7303 0.2317 -0.0823 -179.9938 179.8534 -0.0581 0.1069 -179.9817 -179.8548 0.0566</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">267</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 81525 LenC2= 13441 LenP2D= 41036.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 264 RedAO= T EigKep= 8.10D-04 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 267</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="138">0.00106 0.00290 0.00297 0.00309 0.00333 0.00346 0.00384 0.00413 0.00436 0.00587 0.00820 0.01237 0.01556 0.01785 0.01988 0.02049 0.02079 0.02106 0.02109 0.02125 0.02131 0.02136 0.02340 0.03143 0.03272 0.03362 0.03457 0.03483 0.03488 0.03562 0.03827 0.03988 0.04716 0.04760 0.04778 0.04804 0.04824 0.04929 0.05031 0.05225 0.05447 0.05494 0.05541 0.05551 0.05762 0.05987 0.08306 0.08364 0.08395 0.08525 0.08642 0.08825 0.09708 0.12179 0.12230 0.12245 0.12307 0.12409 0.12662 0.13324 0.15411 0.15956 0.15982 0.15997 0.16000 0.16000 0.16001 0.16002 0.16005 0.16012 0.16049 0.16132 0.18584 0.19116 0.21387 0.21683 0.21890 0.21908 0.21942 0.22000 0.22005 0.22494 0.23247 0.23338 0.23656 0.23954 0.24816 0.25363 0.26821 0.28314 0.28892 0.29034 0.29200 0.29405 0.29495 0.29763 0.30273 0.30791 0.31442 0.32072 0.32285 0.32489 0.32527 0.32617 0.32691 0.32722 0.32753 0.32794 0.32802 0.32825 0.32850 0.32908 0.32938 0.33053 0.33627 0.34098 0.34119 0.34129 0.34140 0.34197 0.34606 0.34824 0.34874 0.35047 0.35149 0.35269 0.40706 0.41179 0.41547 0.43629 0.44513 0.45443 0.45958 0.46752 0.47695 0.55744 0.74712 0.97230</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.14452500D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00148544 0.00000098</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000061 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="257">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000080 0.000013 0.005951 0.001485</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.391557e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">8 12 12 16 40 5 8 12 22 6 23 24 11 25 26 8 9 27 28 10 29 30 13 31 32 14 33 34 15 35 36 37 38 39 41 42 43 17 18 19 44 20 45 21 46 21 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.2694 1.2703 1.3839 1.4231 1.0356 1.5751 1.5313 1.5491 1.1036 1.5486 1.1083 1.107 1.5489 1.1066 1.1096 1.5214 1.5393 1.1128 1.1111 1.5445 1.1077 1.1065 1.5459 1.1105 1.1106 1.5452 1.1065 1.1079 1.5436 1.109 1.109 1.1053 1.107 1.1069 1.1065 1.1065 1.1054 1.4222 1.4214 1.409 1.0973 1.412 1.0914 1.4151 1.0957 1.4137 1.096 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">12 12 16 5 5 5 8 8 12 4 4 4 6 6 23 5 5 5 11 11 25 8 8 8 9 9 27 1 1 4 7 7 7 10 10 29 9 9 9 13 13 31 6 6 6 14 14 33 2 2 3 10 10 10 15 15 35 11 11 11 37 37 38 13 13 13 41 41 42 3 3 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">16 40 40 8 12 22 12 22 22 6 23 24 23 24 24 11 25 26 25 26 26 9 27 28 27 28 28 4 7 7 10 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 3 4 4 15 35 36 35 36 36 37 38 39 38 39 39 41 42 43 42 43 43 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 20 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">128.5979 114.0774 117.11 107.3607 110.1178 108.2704 115.9581 109.2775 105.6466 114.2492 108.1683 108.3458 109.3956 109.7072 106.6938 115.3222 109.4601 107.1636 108.7462 109.0667 106.7438 114.9627 106.7913 108.2673 110.4934 111.164 104.5583 121.3623 121.8281 116.7829 112.4644 109.2463 109.1662 109.8564 110.0492 105.8381 112.8936 109.5799 109.7288 109.0865 109.0867 106.2448 114.2616 109.3081 107.9213 110.3155 108.9014 105.7585 125.3156 119.799 114.8229 112.949 109.1124 109.1328 109.5802 109.6088 106.234 110.9165 112.0198 111.1535 107.2256 107.765 107.5533 111.0751 111.0369 111.4509 107.6053 107.7526 107.746 117.0539 123.2802 119.6653 120.2991 119.6537 120.0471 119.2922 119.3653 121.3414 120.3009 119.506 120.193 121.2236 118.9359 119.8404 119.2188 120.325 120.4562</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">16 16 40 40 12 12 40 40 8 8 8 12 12 12 22 22 22 5 5 12 12 22 22 5 5 8 8 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 9 9 27 27 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 3 3 18 18 3 3 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">12 12 12 12 16 16 16 16 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">2 4 2 4 17 18 17 18 6 23 24 6 23 24 6 23 24 1 7 1 7 1 7 2 3 2 3 2 3 11 25 26 11 25 26 11 25 26 14 33 34 14 33 34 14 33 34 1 4 1 4 1 4 10 29 30 10 29 30 10 29 30 13 31 32 13 31 32 13 31 32 15 35 36 15 35 36 15 35 36 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 20 48 20 48 19 48 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">0.1354 -176.9676 -174.3255 8.5715 -177.4602 2.8312 -3.1421 177.1493 -174.7365 -52.6525 62.6465 58.1842 -179.7319 -64.4329 -56.8658 65.2181 -179.4828 -77.5902 100.5639 45.9829 -135.863 165.1956 -16.6504 -95.5145 81.7615 142.3612 -40.3627 21.1852 -161.5388 58.7587 -64.2158 -179.6149 -62.6506 174.3748 58.9758 -179.3684 57.657 -57.742 57.4988 -66.6558 178.7777 -179.1482 56.6972 -57.8694 -63.0959 172.7494 58.1829 8.7437 -169.4011 -114.2019 67.6533 133.7059 -44.4389 -177.5032 60.2424 -55.0599 -56.5611 -178.8155 65.8822 59.0624 -63.192 -178.4943 -179.1046 59.0962 -57.1982 -57.1958 -178.995 64.7106 58.9517 -62.8474 -179.1419 -179.5482 -57.4151 58.2675 -57.4713 64.6618 -179.6556 58.1846 -179.6824 -63.9998 175.3171 -64.9115 55.4411 -61.0687 58.7028 179.0553 54.5811 174.3525 -65.2949 -59.6965 60.0063 -179.8623 178.4333 -61.8639 58.2675 62.2205 -178.0767 -57.9452 -179.6011 0.5348 0.1186 -179.7455 179.5538 -0.8351 -0.1476 179.4635 -0.0085 -179.9528 179.8551 -0.0892 0.0689 179.9615 -179.5342 0.3584 -0.0708 -179.9912 179.873 -0.0473 0.0404 179.9607 -179.8512</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.951442"
                                 y3="-1.096113"
                                 z3="-0.635312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.811936"
                                 y3="1.011232"
                                 z3="1.596742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.684337"
                                 y3="-0.497403"
                                 z3="-0.146552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.265187"
                                 y3="0.943584"
                                 z3="0.41341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.280958"
                                 y3="1.936165"
                                 z3="-0.768478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.381989"
                                 y3="3.273448"
                                 z3="-0.415707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.577733"
                                 y3="-0.083591"
                                 z3="0.809846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.243506"
                                 y3="-0.191921"
                                 z3="0.118411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.582363"
                                 y3="-1.11968"
                                 z3="0.291449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.914608"
                                 y3="-1.035714"
                                 z3="1.044241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.471787"
                                 y3="4.153618"
                                 z3="0.507152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.172893"
                                 y3="0.493865"
                                 z3="0.698947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.917516"
                                 y3="-2.071671"
                                 z3="0.516254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.684295"
                                 y3="4.757949"
                                 z3="-0.196439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.248466"
                                 y3="-1.997832"
                                 z3="1.260449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.006018"
                                 y3="-1.047988"
                                 z3="-0.091774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.298095"
                                 y3="-2.101406"
                                 z3="-0.985157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.990073"
                                 y3="-0.571419"
                                 z3="0.790604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.574775"
                                 y3="-2.661948"
                                 z3="-0.986255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.260962"
                                 y3="-1.148755"
                                 z3="0.771518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.560222"
                                 y3="-2.190193"
                                 z3="-0.111907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.591248"
                                 y3="1.500361"
                                 z3="1.336655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.327798"
                                 y3="2.114666"
                                 z3="-1.088623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.229417"
                                 y3="1.483797"
                                 z3="-1.642838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.365662"
                                 y3="3.089644"
                                 z3="0.067973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.609326"
                                 y3="3.822657"
                                 z3="-1.350769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.430004"
                                 y3="-0.213321"
                                 z3="1.904872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.989419"
                                 y3="0.941027"
                                 z3="0.693193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.742901"
                                 y3="-0.973004"
                                 z3="-0.79538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.147985"
                                 y3="-2.136748"
                                 z3="0.38525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.751089"
                                 y3="-1.194407"
                                 z3="2.1278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.34355"
                                 y3="-0.019574"
                                 z3="0.950531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.798386"
                                 y3="3.567535"
                                 z3="1.389365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.162508"
                                 y3="4.967674"
                                 z3="0.914154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.492099"
                                 y3="-3.090404"
                                 z3="0.611524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.085937"
                                 y3="-1.915792"
                                 z3="-0.567568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.268631"
                                 y3="5.3829"
                                 z3="0.488542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.353685"
                                 y3="3.985642"
                                 z3="-0.590339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.385312"
                                 y3="5.391002"
                                 z3="-1.040203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.041041"
                                 y3="-0.934879"
                                 z3="-0.833058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.718141"
                                 y3="-1.013373"
                                 z3="1.15469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.124063"
                                 y3="-2.188401"
                                 z3="2.332604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.957179"
                                 y3="-2.741009"
                                 z3="0.877076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.53937"
                                 y3="-2.479383"
                                 z3="-1.666359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.763715"
                                 y3="0.240714"
                                 z3="1.48899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.804038"
                                 y3="-3.475099"
                                 z3="-1.674371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.025157"
                                 y3="-0.780034"
                                 z3="1.45584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.552854"
                                 y3="-2.632719"
                                 z3="-0.119094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                        </bondArray>
                        <formula concise="C18H27NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H27NO2/c1-3-5-8-14-17(20)16(13-6-4-2)18(21)19-15-11-9-7-10-12-15/h7,9-12,16,19H,3-6,8,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,10,6,21,9,19,20,17,18,5,7,16,4,8,12,3,1,2/E:(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,20.1,21.1/rA:48O1O1NCCCCC3CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s9;s6;s2s3s4;s10;s11;s13;s3;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s3;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3558421 0.1329282 0.1030818</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="264">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.0024 0.7944 -1.0556</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2802</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.1087 -125.6344 -130.2856</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.1247 5.3056 -0.3837</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2342 0.7085 -3.9427 5.1247 5.3056 -0.3837</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-76.1433 9.3538 -91.5224 -21.3793 -26.3929 -19.7401 -8.0727 -7.1606 -42.6305 -10.6614</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9841.4363 -3640.6032 -676.0343 -19.7342 -526.3334 -170.0189 51.1677 -364.5681 1.0233 -2246.3840 -1821.7206 -717.1272 55.7140 -53.0556 -48.2245</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.925234"
                                 y3="-1.146892"
                                 z3="-0.651083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.761635"
                                 y3="1.322023"
                                 z3="1.569398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.66192"
                                 y3="-0.407033"
                                 z3="-0.031102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.333002"
                                 y3="1.002717"
                                 z3="0.352978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.371494"
                                 y3="1.925576"
                                 z3="-0.922842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.42939"
                                 y3="3.243194"
                                 z3="-0.77912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.652685"
                                 y3="-0.109558"
                                 z3="0.728436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.272692"
                                 y3="-0.177731"
                                 z3="0.091546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.647386"
                                 y3="-1.177559"
                                 z3="0.239265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.007581"
                                 y3="-1.094313"
                                 z3="0.966275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.015598"
                                 y3="4.165534"
                                 z3="0.382939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.131402"
                                 y3="0.638941"
                                 z3="0.703445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.021884"
                                 y3="-2.148695"
                                 z3="0.466967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.500359"
                                 y3="4.589436"
                                 z3="0.324219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.378022"
                                 y3="-2.073872"
                                 z3="1.200417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.981292"
                                 y3="-0.938978"
                                 z3="0.006717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.249554"
                                 y3="-2.06298"
                                 z3="-0.822244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.017019"
                                 y3="-0.399125"
                                 z3="0.816825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.535142"
                                 y3="-2.639185"
                                 z3="-0.844456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.299657"
                                 y3="-0.988494"
                                 z3="0.781873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.571006"
                                 y3="-2.104834"
                                 z3="-0.042001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.708993"
                                 y3="1.584363"
                                 z3="1.212182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.430996"
                                 y3="2.161425"
                                 z3="-1.146923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.014247"
                                 y3="1.346287"
                                 z3="-1.783648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.504157"
                                 y3="3.009843"
                                 z3="-0.656386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.329155"
                                 y3="3.79351"
                                 z3="-1.737444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.50354"
                                 y3="-0.190687"
                                 z3="1.828226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.056382"
                                 y3="0.914389"
                                 z3="0.576105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.79677"
                                 y3="-1.064627"
                                 z3="-0.852499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.202281"
                                 y3="-2.180595"
                                 z3="0.380998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.854594"
                                 y3="-1.226184"
                                 z3="2.058237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.442189"
                                 y3="-0.080934"
                                 z3="0.833595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.204771"
                                 y3="3.670642"
                                 z3="1.347801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.618181"
                                 y3="5.073899"
                                 z3="0.35904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.586014"
                                 y3="-3.160509"
                                 z3="0.59394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.179977"
                                 y3="-2.013683"
                                 z3="-0.622409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.737032"
                                 y3="5.310263"
                                 z3="1.128068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.183398"
                                 y3="3.726804"
                                 z3="0.445876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.740218"
                                 y3="5.071359"
                                 z3="-0.642941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.969964"
                                 y3="-0.902709"
                                 z3="-0.620999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.848775"
                                 y3="-1.081507"
                                 z3="1.066168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.251615"
                                 y3="-2.240073"
                                 z3="2.286993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.084315"
                                 y3="-2.835795"
                                 z3="0.822962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.448757"
                                 y3="-2.482169"
                                 z3="-1.444387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.80342"
                                 y3="0.458051"
                                 z3="1.457761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.727242"
                                 y3="-3.505385"
                                 z3="-1.487365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.093758"
                                 y3="-0.56793"
                                 z3="1.409348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.570453"
                                 y3="-2.55252"
                                 z3="-0.058851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                        </bondArray>
                        <formula concise="C18H27NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H27NO2/c1-3-5-8-14-17(20)16(13-6-4-2)18(21)19-15-11-9-7-10-12-15/h7,9-12,16,19H,3-6,8,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,10,6,21,9,19,20,17,18,5,7,16,4,8,12,3,1,2/E:(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,20.1,21.1/rA:48O1O1NCCCCC3CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s9;s6;s2s3s4;s10;s11;s13;s3;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s3;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.003961 2.198427 9.141751 1.106458 10.564322 10.953231 11.512280 12.202167 12.703002 13.033116 7.654243 8.065022 9.067791 10.624906 10.491343 5.191788 5.520665 4.813942 4.475876 2.612663 3.169901 9.561188 10.915351 2.547127 3.108743 9.421322 8.042397 9.613378 8.822659 1.785858 0.000000 7.501842 10.713885 10.080546 8.662442 9.230715 10.583191 6.078150 7.348365 4.772503 3.538303 10.691886 9.849747 2.202830 9.936361 1.105373 11.256635 11.478699 12.344216 12.730657 13.510918 13.702199 8.607245 8.550983 9.480027 11.326903 11.013166 6.257172 6.277334 4.932266 4.945592 3.814164 3.817094 10.550740 11.769108 2.529703 2.528135 10.331474 8.833500 10.243023 9.370262 1.786660 1.786522 0.000000 3.714312 4.901726 2.631099 4.807613 5.258711 6.107390 6.031182 4.638827 6.457527 7.958293 7.321484 4.011226 8.690009 8.290422 10.184659 2.184202 1.097295 3.451318 2.176596 3.913430 3.443473 5.793568 6.058378 4.549617 5.628092 6.630441 6.362872 6.776840 6.431669 5.946193 8.196635 8.556996 7.119612 7.981073 8.316999 8.680448 9.211968 7.973789 8.674423 2.315058 10.691301 10.396106 10.780145 0.000000 5.420631 2.219864 2.747927 4.315923 5.025018 4.913730 6.521916 5.295062 7.724925 8.960197 5.430061 2.782336 10.213393 6.817869 11.467411 2.175572 3.443949 1.091409 3.927911 2.188159 3.455724 4.657334 6.089743 5.064931 4.033345 5.779717 6.351051 6.931266 8.088185 7.563182 8.840726 9.282315 4.825257 5.714804 10.099586 10.493083 7.372195 6.895698 7.511822 3.768472 11.759985 11.409702 12.351949 4.347697 0.000000 6.181613 6.437584 4.595290 7.022530 7.470685 8.032214 8.420495 7.040274 8.861965 10.324747 9.210622 5.908058 11.009257 10.372607 12.482421 3.444861 2.169443 3.932246 1.095691 3.436836 2.182328 7.921221 8.375711 6.770438 7.316215 8.525231 8.617690 9.185702 8.889271 8.253677 10.467934 10.978664 8.943505 9.690083 10.526824 11.042679 11.240239 10.188176 10.775046 4.652059 13.059553 12.622987 13.035412 2.498061 5.023548 0.000000 7.338039 4.729147 4.662828 6.699709 7.311372 7.169319 8.784874 7.493560 9.830088 11.122640 7.796372 5.155561 12.254619 9.243730 13.557300 3.434020 3.912119 2.166201 3.434969 1.095990 2.177558 7.137833 8.402727 7.128808 6.175124 7.883850 8.615759 9.306806 10.158012 9.490760 10.987301 11.560568 7.255994 7.931918 11.991807 12.524488 9.795588 9.374664 9.868366 5.521562 13.956209 13.478327 14.370276 5.009406 2.510105 4.345912 0.000000 7.649304 6.386549 5.357013 7.776054 8.306049 8.474772 9.573618 8.196168 10.314244 11.714441 9.418253 6.352149 12.609779 10.783890 14.013380 3.935721 3.442498 3.453107 2.183387 2.183556 1.095263 8.468746 9.350314 7.820452 7.547469 9.057790 9.564344 10.251760 10.503477 9.789695 11.694996 12.296698 9.012676 9.683308 12.189154 12.774248 11.499845 10.784924 11.293004 5.865438 14.537665 14.023201 14.684007 4.348912 4.361207 2.519133 2.514248 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3582748 0.1315789 0.1023192</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 246 247 248 248 248 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 81525 LenC2= 13427 LenP2D= 40947.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 264 RedAO= T EigKep= 8.72D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 246 247 247 247 247 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-905.574604922756</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.587581192950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012976270194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.953979368156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.366398175206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.831210433638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.122768934518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.084340317681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253129884043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.115957607592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031617289912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.117973810976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002016203383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.118240808852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266997877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.118260864189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020055337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.118152497522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000108366668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.118156081819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003584298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.118154921857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001159962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.118157475560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002553703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.118157660782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.118157671712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.118157671919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.118157671943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.118157671947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-906.118157672</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.022505039888e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.356389196583e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.924129648717e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230902 IEndB=      230902 NGot=   402653184 MDV=   402508883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402508883 LenY=   402438746</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.18124897e+00 3.12550520e-01 -4.15303534e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014347101 -0.058255680 -0.049283517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035803831 0.033813516 0.054958917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003517401 -0.001994330 -0.003073458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004502266 0.001425960 0.014002949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001142548 0.002469873 -0.013779588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011352002 0.002410211 0.000560407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009830523 -0.004677365 -0.000297994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007540574 0.058399110 0.046616899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001210778 -0.000996745 0.001268983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000784409 -0.003130778 -0.003509895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005205063 0.003931385 0.006082890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029929221 -0.035957691 -0.050040377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000791917 -0.000543399 -0.000012033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003570414 0.003027272 0.000807034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005227880 -0.003865109 -0.000991102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019736595 0.006136882 -0.003836379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002464921 0.001132315 0.000059354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000828541 0.011634935 0.011434532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002037506 -0.008427057 -0.007231549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006917912 0.001291099 0.004317479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010350338 -0.004122972 0.000477569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002975380 -0.008248229 -0.010192892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000056196 0.000136403 0.000271587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000915090 -0.001281343 0.001510502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002636452 -0.001151876 -0.001338152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001773329 0.001126794 -0.000305593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002182949 0.000743429 -0.001241116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002724088 0.000720618 -0.000056440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000507095 0.000906809 0.000584529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000906012 0.001926249 0.000880781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000563899 -0.001340506 0.001587866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001128845 0.001751897 -0.001225210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032235 0.000436251 0.000201827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000929114 -0.000570464 -0.000658688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001147673 0.000015134 0.000747933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000521844 0.001205474 -0.000607312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003995665 0.003262442 0.003757390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004863986 -0.004578548 -0.002304451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002727910 0.003348950 -0.004811486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000532026 0.005304573 0.008058610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002134058 0.006482984 -0.001039948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001721071 -0.001087078 0.006459441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004865833 -0.004181545 -0.001748578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005288916 -0.001208819 -0.003480444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000565230 -0.003052844 -0.003097777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000782528 -0.003215168 -0.002738318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002602477 0.001445640 0.002489136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005385377 -0.002598657 -0.000234320</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058399110</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013028637</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133436616362</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133487566255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050949892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133487500626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000065629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133487752836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133487856951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133487865006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133487865378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133487865386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133487865408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-906.133487865</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.013705935297e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.338483528614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.915695648134e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230902 IEndB=      230902 NGot=   402653184 MDV=   402508883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402508883 LenY=   402438746</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="264">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="264">-18.779418 -18.738861 -14.033194 -10.009532 -10.006898 -9.949774 -9.929994 -9.921237 -9.916795 -9.905146 -9.904817 -9.901697 -9.900103 -9.899467 -9.896357 -9.895308 -9.895025 -9.893817 -9.888917 -9.885333 -9.883718 -0.974496 -0.949496 -0.858434 -0.768251 -0.751759 -0.735976 -0.706599 -0.693129 -0.673301 -0.670174 -0.645032 -0.624407 -0.582592 -0.572406 -0.558278 -0.547750 -0.521209 -0.513710 -0.502081 -0.498639 -0.479807 -0.443877 -0.443023 -0.435885 -0.428071 -0.415563 -0.404680 -0.400467 -0.389678 -0.388840 -0.384015 -0.373842 -0.371789 -0.369827 -0.360274 -0.357945 -0.356061 -0.350207 -0.342137 -0.333324 -0.329910 -0.321686 -0.320215 -0.314193 -0.311440 -0.299978 -0.299336 -0.292549 -0.287092 -0.286187 -0.283510 -0.281707 -0.277990 -0.264201 -0.226495 -0.222458 -0.203690 -0.192665 -0.086046 -0.050550 -0.033677 0.000374 0.050550 0.071715 0.085207 0.091730 0.092563 0.097776 0.103203 0.107249 0.109121 0.118232 0.122394 0.127538 0.130862 0.132469 0.136286 0.139375 0.143087 0.145552 0.148838 0.156045 0.159402 0.160699 0.165169 0.170657 0.174457 0.176504 0.178983 0.180095 0.184854 0.186384 0.190732 0.196703 0.205762 0.209427 0.217117 0.222697 0.224324 0.232904 0.233299 0.235783 0.241744 0.249489 0.256501 0.264202 0.269057 0.274834 0.278667 0.283088 0.286200 0.288998 0.295745 0.296441 0.298748 0.303747 0.312938 0.317200 0.325813 0.327578 0.330436 0.334615 0.344271 0.347118 0.351421 0.357186 0.361582 0.368970 0.378243 0.381780 0.388054 0.391690 0.398290 0.399772 0.405299 0.408429 0.418784 0.423123 0.427446 0.435490 0.442403 0.450690 0.455003 0.458342 0.472607 0.477873 0.483468 0.488019 0.488435 0.500932 0.508829 0.511856 0.533714 0.547622 0.559331 0.568212 0.577355 0.598963 0.613288 0.627280 0.633289 0.648134 0.661236 0.666156 0.679676 0.705990 0.719843 0.755371 0.773134 0.784593 0.804955 0.829847 0.845756 0.861790 0.878343 0.895911 0.908664 0.911720 0.914206 0.917217 0.935089 0.955079 0.968839 0.976293 0.981655 0.989936 0.997572 0.999592 1.019090 1.028926 1.038708 1.046157 1.060303 1.072253 1.077753 1.081522 1.093229 1.102979 1.118801 1.131813 1.136388 1.149228 1.158164 1.176461 1.182930 1.192873 1.204143 1.210108 1.221233 1.244039 1.262442 1.299394 1.322607 1.341729 1.356899 1.381130 1.457572 1.464553 1.493788 1.519027 1.695657 1.773210 22.301438 22.407270 22.504080 22.515617 22.533850 22.552581 22.562566 22.585850 22.611580 22.635840 22.637371 22.649975 22.664519 22.669005 22.677560 22.681536 22.690141 22.774523 31.528957 41.533105 41.585307</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="264">29.116712 29.117004 22.043618 15.955817 15.957013 15.957053 15.954431 15.955378 15.958023 15.955051 15.955838 15.955854 15.957866 15.956232 15.958319 15.958198 15.954577 15.958811 15.958858 15.957852 15.957682 2.586433 2.484113 2.117216 1.546894 1.459461 1.349859 1.413918 1.432997 1.612260 1.629878 1.426185 1.469922 1.536119 1.460293 1.409256 1.480628 1.218112 1.478081 1.444761 1.589791 1.321767 1.117811 1.201486 1.110832 1.242691 1.193523 1.059109 1.435334 1.200227 1.359329 1.289790 1.318307 1.139640 1.214278 1.418700 1.424508 1.275943 1.662475 1.290688 1.253094 1.232943 1.343154 1.311025 1.457047 1.362916 1.102443 1.372658 1.277380 1.334483 1.239729 1.255706 1.028564 1.214818 1.597673 2.311578 1.136893 2.367641 1.562753 2.062312 1.828606 1.373840 1.880999 1.082666 1.065996 1.037206 1.102525 1.169747 1.183717 1.288699 1.331015 1.662831 1.143195 1.256719 1.159074 1.499442 1.014321 1.158808 1.098800 1.181854 1.301365 1.247002 1.302346 1.114839 1.272236 1.069553 1.104276 1.173543 1.003643 1.462430 1.310419 1.113506 1.376506 1.417838 1.544638 1.513889 1.416228 1.480807 1.345307 1.380276 1.407663 1.329586 1.543368 1.252620 1.610950 1.177856 1.455278 1.261610 1.324510 1.442969 1.651697 1.445776 1.468658 1.375986 1.685652 1.489689 1.261969 1.320407 1.390808 1.341629 1.593589 1.865700 1.371192 1.584033 1.585187 1.803783 1.723761 1.896477 1.695213 1.645366 1.606392 1.800166 2.020471 1.734002 1.678038 2.305353 1.945249 2.021849 1.927790 2.666967 2.283777 2.423638 2.395550 2.153409 1.878520 1.893241 1.657751 2.017124 2.538166 2.276190 2.412665 2.324125 2.298335 1.856807 2.400986 1.982330 2.074149 1.832621 2.095999 2.240898 2.924262 2.215163 2.013260 2.000135 2.076925 2.316010 2.482504 2.664478 2.402515 2.249725 2.525761 2.508620 2.683510 3.029606 2.720584 2.849286 2.826081 2.763089 2.981504 2.828816 3.000023 2.897930 3.008522 3.001719 2.913570 2.871955 3.058644 2.745235 2.750293 2.919015 2.862838 2.917309 2.813409 2.922743 2.717318 2.677605 2.652678 2.610564 2.668279 2.747448 2.616646 2.581188 2.665026 2.701290 2.572421 2.837615 2.713080 2.691577 2.713412 2.644197 2.795569 2.785889 2.713731 2.791752 2.835380 2.776322 2.828442 3.355577 3.078269 2.862552 3.382580 5.144656 5.198083 57.409837 57.413064 57.408258 57.412928 57.413078 57.408675 57.406256 57.407861 57.403664 57.394369 57.391739 57.385585 57.377684 57.376091 57.389172 57.386256 57.390811 57.381205 80.071958 105.843147 105.842057</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.013705935297D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7541.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 15:59:30 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.195510 -0.217944 -0.478015 -0.348220 -0.443996 -0.385552 -0.549863 0.200446 -0.369274 -0.346129 -0.359876 0.158000 -0.359176 -0.699379 -0.708903 0.493513 -0.466221 -0.348441 -0.199392 -0.230809 -0.259681 0.240639 0.211478 0.233695 0.245072 0.200649 0.250262 0.244207 0.207585 0.222820 0.189134 0.187588 0.194478 0.211302 0.200635 0.198667 0.222709 0.207978 0.219153 0.349385 0.212815 0.213898 0.221148 0.236206 0.306734 0.227253 0.228601 0.230332</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-9.94977 -9.92999 -9.92124 -9.91679 -9.90515 -9.90482 -9.90170 -9.90010 -9.89947 -9.89636 -9.89531 -9.89502 -9.89382 -9.88892 -9.88533 -9.88372 -0.97450 -0.94950 -0.85843 -0.76825 -0.75176 -0.73598 -0.70660 -0.69313 -0.67330 -0.67017 -0.64503 -0.62441 -0.58259 -0.57241 -0.55828 -0.54775 -0.52121 -0.51371 -0.50208 -0.49864 -0.47981 -0.44388 -0.44302 -0.43589 -0.42807 -0.41556 -0.40468 -0.40047 -0.38968 -0.38884 -0.38401 -0.37384 -0.37179 -0.36983 -0.36027 -0.35795 -0.35606 -0.35021 -0.34214 -0.33332 -0.32991 -0.32169 -0.32021 -0.31419 -0.31144 -0.29998 -0.29934 -0.29255 -0.28709 -0.28619 -0.28351 -0.28171 -0.27799 -0.26420 -0.22650 -0.22246 -0.20369 -0.19267</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.08605 -0.05055 -0.03368 0.00037 0.05055 0.07172 0.08521 0.09173 0.09256 0.09778 0.10320 0.10725 0.10912 0.11823 0.12239 0.12754 0.13086 0.13247 0.13629 0.13938 0.14309 0.14555 0.14884 0.15604 0.15940 0.16070 0.16517 0.17066 0.17446 0.17650 0.17898 0.18009 0.18485 0.18638 0.19073 0.19670 0.20576 0.20943 0.21712 0.22270 0.22432 0.23290 0.23330 0.23578 0.24174 0.24949 0.25650 0.26420 0.26906 0.27483 0.27867 0.28309 0.28620 0.28900 0.29574 0.29644 0.29875 0.30375 0.31294 0.31720 0.32581 0.32758 0.33044 0.33461 0.34427 0.34712 0.35142 0.35719 0.36158 0.36897 0.37824 0.38178 0.38805 0.39169 0.39829 0.39977 0.40530 0.40843 0.41878 0.42312 0.42745 0.43549 0.44240 0.45069 0.45500 0.45834 0.47261 0.47787 0.48347 0.48802 0.48844 0.50093 0.50883 0.51186 0.53371 0.54762 0.55933 0.56821 0.57735 0.59896 0.61329 0.62728 0.63329 0.64813 0.66124 0.66616 0.67968 0.70599 0.71984 0.75537 0.77313 0.78459 0.80495 0.82985 0.84576 0.86179 0.87834 0.89591 0.90866 0.91172 0.91421 0.91722 0.93509 0.95508 0.96884 0.97629 0.98165 0.98994 0.99757 0.99959 1.01909 1.02893 1.03871 1.04616 1.06030 1.07225 1.07775 1.08152 1.09323 1.10298 1.11880 1.13181 1.13639 1.14923 1.15816 1.17646 1.18293 1.19287 1.20414 1.21011 1.22123 1.24404 1.26244 1.29939 1.32261 1.34173 1.35690 1.38113 1.45757 1.46455 1.49379 1.51903 1.69566 1.77321 22.30144 22.40727 22.50408 22.51562 22.53385 22.55258 22.56257 22.58585 22.61158 22.63584 22.63737 22.64997 22.66452 22.66901 22.67756 22.68154 22.69014 22.77452 31.52896 41.53311 41.58531</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="264">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="264">-18.77942 -18.73886 -14.03319 -10.00953 -10.00690 -9.94977 -9.92999 -9.92124 -9.91679 -9.90515 -9.90482 -9.90170 -9.90010 -9.89947 -9.89636 -9.89531 -9.89502 -9.89382 -9.88892 -9.88533 -9.88372 -0.97450 -0.94950 -0.85843 -0.76825 -0.75176 -0.73598 -0.70660 -0.69313 -0.67330 -0.67017 -0.64503 -0.62441 -0.58259 -0.57241 -0.55828 -0.54775 -0.52121 -0.51371 -0.50208 -0.49864 -0.47981 -0.44388 -0.44302 -0.43589 -0.42807 -0.41556 -0.40468 -0.40047 -0.38968 -0.38884 -0.38401 -0.37384 -0.37179 -0.36983 -0.36027 -0.35795 -0.35606 -0.35021 -0.34214 -0.33332 -0.32991 -0.32169 -0.32021 -0.31419 -0.31144 -0.29998 -0.29934 -0.29255 -0.28709 -0.28619 -0.28351 -0.28171 -0.27799 -0.26420 -0.22650 -0.22246 -0.20369 -0.19267 -0.08605 -0.05055 -0.03368 0.00037 0.05055 0.07172 0.08521 0.09173 0.09256 0.09778 0.10320 0.10725 0.10912 0.11823 0.12239 0.12754 0.13086 0.13247 0.13629 0.13938 0.14309 0.14555 0.14884 0.15604 0.15940 0.16070 0.16517 0.17066 0.17446 0.17650 0.17898 0.18009 0.18485 0.18638 0.19073 0.19670 0.20576 0.20943 0.21712 0.22270 0.22432 0.23290 0.23330 0.23578 0.24174 0.24949 0.25650 0.26420 0.26906 0.27483 0.27867 0.28309 0.28620 0.28900 0.29574 0.29644 0.29875 0.30375 0.31294 0.31720 0.32581 0.32758 0.33044 0.33461 0.34427 0.34712 0.35142 0.35719 0.36158 0.36897 0.37824 0.38178 0.38805 0.39169 0.39829 0.39977 0.40530 0.40843 0.41878 0.42312 0.42745 0.43549 0.44240 0.45069 0.45500 0.45834 0.47261 0.47787 0.48347 0.48802 0.48844 0.50093 0.50883 0.51186 0.53371 0.54762 0.55933 0.56821 0.57735 0.59896 0.61329 0.62728 0.63329 0.64813 0.66124 0.66616 0.67968 0.70599 0.71984 0.75537 0.77313 0.78459 0.80495 0.82985 0.84576 0.86179 0.87834 0.89591 0.90866 0.91172 0.91421 0.91722 0.93509 0.95508 0.96884 0.97629 0.98165 0.98994 0.99757 0.99959 1.01909 1.02893 1.03871 1.04616 1.06030 1.07225 1.07775 1.08152 1.09323 1.10298 1.11880 1.13181 1.13639 1.14923 1.15816 1.17646 1.18293 1.19287 1.20414 1.21011 1.22123 1.24404 1.26244 1.29939 1.32261 1.34173 1.35690 1.38113 1.45757 1.46455 1.49379 1.51903 1.69566 1.77321 22.30144 22.40727 22.50408 22.51562 22.53385 22.55258 22.56257 22.58585 22.61158 22.63584 22.63737 22.64997 22.66452 22.66901 22.67756 22.68154 22.69014 22.77452 31.52896 41.53311 41.58531</array>
                        <matrix cols="264"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="264">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="264">1.13252 0.85917 0.97180 0.87813 1.27223 1.09467 1.00676 0.41637 0.29099 0.31702 1.13251 0.85917 0.97084 0.86833 1.23039 1.11280 1.03586 0.37943 0.36054 0.30913 1.15914 0.83106 0.82270 0.76092 0.99526 1.04604 1.08356 0.17496 0.24941 0.32534 1.17426 0.81389 0.71804 0.69255 0.86557 0.87853 0.90920 0.07160 0.08462 0.15157 1.17434 0.81416 0.72472 0.65105 0.91864 0.86980 0.85017 0.19395 0.09908 0.12683 1.17431 0.81422 0.72371 0.63708 0.90605 0.85517 0.89149 0.16952 0.07720 0.12946 1.17426 0.81410 0.72529 0.65626 0.86586 0.91120 0.90495 0.09487 0.18925 0.20460 1.17471 0.81368 0.79153 0.40077 0.90343 0.81288 0.70571 0.04912 0.04645 0.09223 1.17428 0.81424 0.72341 0.61910 0.86301 0.89376 0.90639 0.05952 0.14645 0.16016 1.17431 0.81424 0.72397 0.61647 0.86396 0.89231 0.89469 0.06073 0.14079 0.16003 1.17429 0.81431 0.72371 0.61897 0.86050 0.89940 0.89585 0.06982 0.15441 0.16377 1.17453 0.81401 0.78383 0.28660 0.88529 0.80337 0.79212 0.07200 0.13288 0.11055 1.17431 0.81428 0.72427 0.60903 0.86096 0.89137 0.89801 0.06033 0.16006 0.16499 1.17426 0.81439 0.72486 0.68199 0.87368 0.90883 0.91689 0.14039 0.22623 0.23611 1.17426 0.81436 0.72475 0.68535 0.87878 0.91682 0.90427 0.15991 0.22898 0.20770 1.17440 0.81411 0.76667 0.30171 0.82369 0.87447 0.87164 -0.10853 -0.02971 0.02597 1.17435 0.81411 0.74778 0.55562 0.92301 0.85937 0.84308 0.16853 0.15221 0.21309 1.17436 0.81409 0.75203 0.54805 0.89189 0.89006 0.84206 0.02699 0.20914 0.20702 1.17442 0.81416 0.75662 0.51373 0.89987 0.86939 0.83401 -0.02342 0.18031 0.17851 1.17442 0.81412 0.75574 0.53296 0.91661 0.85442 0.83019 0.08689 0.07884 0.17228 1.17440 0.81419 0.75377 0.52878 0.92063 0.85898 0.82761 0.13698 0.11129 0.12940 0.51163 0.22839 0.51477 0.26784 0.51241 0.25928 0.51330 0.25313 0.51322 0.28827 0.50336 0.24691 0.50718 0.25148 0.51192 0.28225 0.51134 0.26657 0.51320 0.30018 0.51354 0.30153 0.51327 0.24676 0.51431 0.28288 0.51383 0.28706 0.51393 0.28881 0.51075 0.26793 0.51350 0.28402 0.51069 0.27644 0.47400 0.17013 0.51085 0.27977 0.51080 0.27873 0.51118 0.27016 0.51502 0.25219 0.50658 0.18907 0.51611 0.25879 0.51596 0.25920 0.51588 0.25694</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.239647 -0.259005 -0.448382 -0.359831 -0.422733 -0.378213 -0.540619 0.209496 -0.360329 -0.341497 -0.375027 0.144831 -0.357605 -0.697627 -0.695178 0.485558 -0.451145 -0.355693 -0.197604 -0.216480 -0.256033 0.259973 0.217391 0.228311 0.233571 0.198504 0.249731 0.241339 0.205828 0.222092 0.186622 0.184935 0.239973 0.202810 0.199109 0.197261 0.221322 0.202483 0.212872 0.355870 0.209380 0.210478 0.218652 0.232793 0.304344 0.225100 0.224842 0.227180</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.21321823e+00 1.49909973e-01 -4.31586729e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.0837 0.3810 -1.0970</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2951</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.7808 -126.4378 -131.4216</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.8508 5.0763 -1.7437</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4326 -0.2244 -5.2082 5.8508 5.0763 -1.7437</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-80.2915 -4.6694 -92.2135 -21.5674 -34.0202 -20.2152 -5.0799 -8.2606 -45.7019 -11.1830</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9900.0374 -3583.4668 -655.8959 124.6036 -482.0899 10.4961 29.8513 -321.0135 -15.3638 -2260.0566 -1859.4621 -710.6206 44.4880 -39.9705 4.2742</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-906.1334879</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.985E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.995E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.0390097,-0.1668507,-3.872159,4.3499258,3.77412,-1.2964293</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H27N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2132182 0.14991 -0.4315867</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.92523391"
                        y3="-1.14689229"
                        z3="-0.65108328">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000023999 -0.000014419 0.000010645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007308 0.000027920 0.000018722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010565 -0.000012710 -0.000010094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013347 -0.000103179 0.000077961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000243 0.000047626 -0.000078455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000036670 -0.000014684 0.000026479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000027625 -0.000013206 0.000029508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000064129 0.000103869 -0.000044766</array>
                     </property>
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                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H27NO2/c1-3-5-8-14-17(20)16(13-6-4-2)18(21)19-15-11-9-7-10-12-15/h7,9-12,16,19H,3-6,8,13-14H2,1-2H3">
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268278</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H27NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-0.0311"/>
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                        id="a5"
                        x3="0.37149"
                        y3="1.92558"
                        z3="-0.92284"/>
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                        x3="-0.42939"
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                        z3="-0.77912"/>
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                        x3="2.65269"
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                        x3="1.27269"
                        y3="-0.17773"
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                        x3="3.64739"
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                        x3="5.00758"
                        y3="-1.09431"
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                        id="a11"
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                        id="a12"
                        x3="-1.1314"
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                        z3="0.70345"/>
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                        id="a13"
                        x3="6.02188"
                        y3="-2.1487"
                        z3="0.46697"/>
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                        id="a14"
                        x3="1.50036"
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                        x3="7.37802"
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                        id="a17"
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                        id="a18"
                        x3="-4.01702"
                        y3="-0.39913"
                        z3="0.81683"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.53514"
                        y3="-2.63919"
                        z3="-0.84446"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.29966"
                        y3="-0.98849"
                        z3="0.78187"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.57101"
                        y3="-2.10483"
                        z3="-0.0420"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.70899"
                        y3="1.58436"
                        z3="1.21218"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.4310"
                        y3="2.16142"
                        z3="-1.14692"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.01425"
                        y3="1.34629"
                        z3="-1.78365"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.50416"
                        y3="3.00984"
                        z3="-0.65639"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.32916"
                        y3="3.79351"
                        z3="-1.73744"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.50354"
                        y3="-0.19069"
                        z3="1.82823"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.05638"
                        y3="0.91439"
                        z3="0.57611"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.79677"
                        y3="-1.06463"
                        z3="-0.8525"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.20228"
                        y3="-2.1806"
                        z3="0.3810"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.85459"
                        y3="-1.22618"
                        z3="2.05824"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.44219"
                        y3="-0.08093"
                        z3="0.8336"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.20477"
                        y3="3.67064"
                        z3="1.3478"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.61818"
                        y3="5.0739"
                        z3="0.35904"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.58601"
                        y3="-3.16051"
                        z3="0.59394"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.17998"
                        y3="-2.01368"
                        z3="-0.62241"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.73703"
                        y3="5.31026"
                        z3="1.12807"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.1834"
                        y3="3.7268"
                        z3="0.44588"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.74022"
                        y3="5.07136"
                        z3="-0.64294"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.96996"
                        y3="-0.90271"
                        z3="-0.6210"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.84877"
                        y3="-1.08151"
                        z3="1.06617"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.25162"
                        y3="-2.24007"
                        z3="2.28699"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.08432"
                        y3="-2.8358"
                        z3="0.82296"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.44876"
                        y3="-2.48217"
                        z3="-1.44439"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.80342"
                        y3="0.45805"
                        z3="1.45776"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.72724"
                        y3="-3.50539"
                        z3="-1.48737"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.09376"
                        y3="-0.56793"
                        z3="1.40935"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.57045"
                        y3="-2.55252"
                        z3="-0.05885"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
               </bondArray>
               <formula concise="C18H27NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H27NO2/c1-3-5-8-14-17(20)16(13-6-4-2)18(21)19-15-11-9-7-10-12-15/h7,9-12,16,19H,3-6,8,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,10,6,21,9,19,20,17,18,5,7,16,4,8,12,3,1,2/E:(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,20.1,21.1/rA:48O1O1NCCCCC3CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s9;s6;s2s3s4;s10;s11;s13;s3;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s3;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18080.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000268278-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268278</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000166 0.000050 0.076934 0.024959</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.063263e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1615.2837881772</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">612</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.925234"
                                 y3="-1.146892"
                                 z3="-0.651083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.761635"
                                 y3="1.322023"
                                 z3="1.569398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.66192"
                                 y3="-0.407033"
                                 z3="-0.031102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.333002"
                                 y3="1.002717"
                                 z3="0.352978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.371494"
                                 y3="1.925576"
                                 z3="-0.922842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.42939"
                                 y3="3.243194"
                                 z3="-0.77912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.652685"
                                 y3="-0.109558"
                                 z3="0.728436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.272692"
                                 y3="-0.177731"
                                 z3="0.091546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.647386"
                                 y3="-1.177559"
                                 z3="0.239265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.007581"
                                 y3="-1.094313"
                                 z3="0.966275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.015598"
                                 y3="4.165534"
                                 z3="0.382939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.131402"
                                 y3="0.638941"
                                 z3="0.703445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.021884"
                                 y3="-2.148695"
                                 z3="0.466967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.500359"
                                 y3="4.589436"
                                 z3="0.324219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.378022"
                                 y3="-2.073872"
                                 z3="1.200417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.981292"
                                 y3="-0.938978"
                                 z3="0.006717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.249554"
                                 y3="-2.06298"
                                 z3="-0.822244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.017019"
                                 y3="-0.399125"
                                 z3="0.816825">
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                                 x3="-5.571006"
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                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.014247"
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                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.504157"
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                           <atom elementType="H"
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                                 x3="-0.329155"
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                           <atom elementType="H"
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                                 id="a43"
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                                 id="a44"
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                           </atom>
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                                 id="a45"
                                 x3="-3.80342"
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                                 z3="1.457761">
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                           </atom>
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                                 id="a46"
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                                 y3="-3.505385"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.093758"
                                 y3="-0.56793"
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                                 id="a48"
                                 x3="-6.570453"
                                 y3="-2.55252"
                                 z3="-0.058851">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                        </bondArray>
                        <formula concise="C18H27NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H27NO2/c1-3-5-8-14-17(20)16(13-6-4-2)18(21)19-15-11-9-7-10-12-15/h7,9-12,16,19H,3-6,8,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,10,6,21,9,19,20,17,18,5,7,16,4,8,12,3,1,2/E:(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,20.1,21.1/rA:48O1O1NCCCCC3CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s9;s6;s2s3s4;s10;s11;s13;s3;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s3;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.345034 7.141868 9.180571 8.794066 4.779656 4.445997 2.575524 3.146642 3.092355 2.529782 8.772587 9.869752 1.774121 0.000000 6.746795 5.323674 6.751594 4.596414 4.186530 3.550144 5.511133 5.604290 6.821382 7.193140 2.197489 5.498133 8.627460 1.105341 9.292548 7.910311 9.112325 8.111910 10.316237 9.450354 10.476648 3.866041 3.896719 5.220936 4.356778 3.844584 5.598054 4.622668 6.986014 7.669291 7.301339 6.548275 2.550929 2.488835 9.319546 8.743233 0.000000 5.151622 4.754846 5.665914 3.294426 2.898415 2.925945 3.875273 4.024963 5.122375 5.611595 2.212646 4.537526 7.018255 1.107012 7.823126 6.973981 8.040317 7.456947 9.345028 8.851160 9.714773 2.711300 2.356593 3.932847 3.914981 3.329303 4.166548 2.947667 5.219824 5.994972 5.853810 5.026819 2.553424 3.109831 7.683411 7.075809 1.781003 0.000000 6.271436 5.587033 6.477783 4.418819 3.442049 2.840410 5.436467 5.320808 6.592765 7.161058 2.201650 5.450256 8.467216 1.106879 9.286395 7.670649 8.707971 8.074831 9.943502 9.397433 10.262206 4.082162 2.969399 4.272648 3.843956 2.667047 5.863314 4.527556 6.474847 7.468394 7.526935 6.513898 3.115773 2.562424 9.169715 8.361202 1.787053 1.785990 0.000000 1.911101 3.220872 1.035604 2.505394 3.144808 4.183985 3.946346 2.462279 4.704840 6.187665 5.259877 2.038847 7.184851 6.095867 8.624271 2.107317 2.565786 3.406682 3.971873 4.552104 4.790609 3.516387 3.928119 2.706128 3.949010 4.869452 4.309398 4.576720 4.775098 4.477122 6.419378 6.626225 5.037582 6.066636 7.039502 7.235739 6.999149 5.702132 6.560111 0.000000 7.133628 9.919182 9.597512 7.831952 8.301111 9.520302 5.296990 6.709066 4.283067 2.842978 9.452878 9.150688 2.198969 8.544733 1.106535 10.882697 11.300544 11.888014 12.626886 13.151834 13.504287 7.622642 7.523448 8.708774 10.352955 9.924947 5.472278 5.214479 4.483337 4.823625 3.157571 2.616657 9.355311 10.491825 3.108912 2.550516 8.843752 7.456615 8.837040 8.980460 0.000000 7.060484 9.718135 9.390671 7.881834 8.659777 9.922958 5.302674 6.694831 4.279322 2.844776 9.849729 9.003961 2.198427 9.141752 1.106458 10.564322 10.953231 11.512280 12.202168 12.703002 13.033116 7.654243 8.065021 9.067792 10.624907 10.491344 5.191788 5.520666 4.813942 4.475875 2.612663 3.169901 9.561189 10.915351 2.547127 3.108743 9.421322 8.042397 9.613379 8.822660 1.785858 0.000000 7.501843 10.713886 10.080546 8.662443 9.230715 10.583192 6.078150 7.348366 4.772503 3.538303 10.691886 9.849747 2.202830 9.936361 1.105373 11.256635 11.478699 12.344217 12.730657 13.510918 13.702199 8.607245 8.550983 9.480028 11.326904 11.013167 6.257172 6.277335 4.932266 4.945591 3.814164 3.817093 10.550741 11.769109 2.529703 2.528135 10.331474 8.833500 10.243023 9.370262 1.786660 1.786522 0.000000 3.714312 4.901726 2.631098 4.807612 5.258711 6.107389 6.031182 4.638826 6.457527 7.958292 7.321484 4.011226 8.690008 8.290421 10.184659 2.184201 1.097295 3.451318 2.176597 3.913429 3.443473 5.793568 6.058377 4.549617 5.628091 6.630441 6.362871 6.776839 6.431669 5.946193 8.196634 8.556995 7.119612 7.981073 8.316999 8.680448 9.211968 7.973788 8.674423 2.315057 10.691300 10.396106 10.780145 0.000000 5.420630 2.219864 2.747928 4.315923 5.025018 4.913729 6.521916 5.295061 7.724925 8.960197 5.430062 2.782336 10.213393 6.817869 11.467411 2.175572 3.443949 1.091409 3.927912 2.188160 3.455724 4.657334 6.089743 5.064931 4.033345 5.779718 6.351051 6.931266 8.088185 7.563182 8.840725 9.282315 4.825257 5.714804 10.099586 10.493083 7.372196 6.895698 7.511823 3.768472 11.759984 11.409702 12.351949 4.347697 0.000000 6.181613 6.437584 4.595290 7.022529 7.470685 8.032214 8.420495 7.040273 8.861965 10.324747 9.210622 5.908058 11.009257 10.372607 12.482420 3.444861 2.169442 3.932246 1.095690 3.436836 2.182329 7.921221 8.375711 6.770438 7.316215 8.525232 8.617690 9.185702 8.889271 8.253677 10.467934 10.978663 8.943505 9.690083 10.526824 11.042679 11.240239 10.188176 10.775047 4.652059 13.059553 12.622987 13.035412 2.498062 5.023548 0.000000 7.338039 4.729147 4.662829 6.699708 7.311372 7.169318 8.784874 7.493560 9.830088 11.122640 7.796373 5.155561 12.254619 9.243730 13.557300 3.434020 3.912119 2.166200 3.434969 1.095991 2.177558 7.137833 8.402727 7.128808 6.175124 7.883851 8.615759 9.306805 10.158012 9.490760 10.987300 11.560568 7.255994 7.931918 11.991807 12.524488 9.795588 9.374664 9.868366 5.521562 13.956209 13.478327 14.370275 5.009406 2.510105 4.345912 0.000000 7.649304 6.386549 5.357012 7.776053 8.306049 8.474771 9.573618 8.196168 10.314244 11.714441 9.418253 6.352149 12.609778 10.783890 14.013380 3.935720 3.442497 3.453106 2.183387 2.183556 1.095263 8.468746 9.350314 7.820451 7.547469 9.057791 9.564343 10.251760 10.503476 9.789695 11.694996 12.296697 9.012676 9.683307 12.189154 12.774248 11.499845 10.784923 11.293004 5.865438 14.537664 14.023201 14.684007 4.348912 4.361206 2.519133 2.514248 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H27NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.710659"
                                 y3="-1.189977"
                                 z3="0.916392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.843148"
                                 y3="1.279422"
                                 z3="-1.455417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.835786"
                                 y3="-0.461237"
                                 z3="0.135567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.170447"
                                 y3="0.963615"
                                 z3="-0.108257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.120198"
                                 y3="1.876863"
                                 z3="1.174053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.678398"
                                 y3="3.190616"
                                 z3="0.988353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.516866"
                                 y3="-0.131513"
                                 z3="-0.340784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.099032"
                                 y3="-0.213029"
                                 z3="0.20489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.484864"
                                 y3="-1.197128"
                                 z3="0.203998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.888674"
                                 y3="-1.099969"
                                 z3="-0.432777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.165251"
                                 y3="4.124566"
                                 z3="-0.135713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.265772"
                                 y3="0.59358"
                                 z3="-0.555458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.875487"
                                 y3="-2.151924"
                                 z3="0.123489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.309764"
                                 y3="4.55709"
                                 z3="0.022116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.275721"
                                 y3="-2.063162"
                                 z3="-0.520036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.1464"
                                 y3="-1.000947"
                                 z3="0.00852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.460308"
                                 y3="-2.132907"
                                 z3="0.810174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.131079"
                                 y3="-0.46124"
                                 z3="-0.863014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.740802"
                                 y3="-2.717129"
                                 z3="0.744896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.409367"
                                 y3="-1.058705"
                                 z3="-0.915483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.726076"
                                 y3="-2.182983"
                                 z3="-0.11905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.597398"
                                 y3="1.554138"
                                 z3="-0.937057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.161397"
                                 y3="2.117468"
                                 z3="1.467985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.316601"
                                 y3="1.288625"
                                 z3="2.003838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.741404"
                                 y3="2.951636"
                                 z3="0.794582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.644027"
                                 y3="3.734156"
                                 z3="1.955132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.439742"
                                 y3="-0.205101"
                                 z3="-1.448485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.903082"
                                 y3="0.893687"
                                 z3="-0.155189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.562536"
                                 y3="-1.091675"
                                 z3="1.303936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.056504"
                                 y3="-2.201753"
                                 z3="0.026448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.807545"
                                 y3="-1.224381"
                                 z3="-1.533284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.307078"
                                 y3="-0.084996"
                                 z3="-0.264866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.319444"
                                 y3="3.635761"
                                 z3="-1.116394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.805238"
                                 y3="5.028821"
                                 z3="-0.146303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.455445"
                                 y3="-3.165383"
                                 z3="-0.038798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.961858"
                                 y3="-2.02432"
                                 z3="1.221769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.593189"
                                 y3="5.285509"
                                 z3="-0.759457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.004931"
                                 y3="3.699618"
                                 z3="-0.061322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.483344"
                                 y3="5.033028"
                                 z3="1.006257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.180192"
                                 y3="-0.957183"
                                 z3="0.765417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.730231"
                                 y3="-1.068993"
                                 z3="-0.348372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.220994"
                                 y3="-2.221781"
                                 z3="-1.613697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.961129"
                                 y3="-2.823623"
                                 z3="-0.103185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.698696"
                                 y3="-2.551951"
                                 z3="1.479806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.882122"
                                 y3="0.402128"
                                 z3="-1.482523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.968374"
                                 y3="-3.589404"
                                 z3="1.3677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.163961"
                                 y3="-0.638204"
                                 z3="-1.589992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.721538"
                                 y3="-2.636899"
                                 z3="-0.170214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                        </bondArray>
                        <formula concise="C18H27NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H27NO2/c1-3-5-8-14-17(20)16(13-6-4-2)18(21)19-15-11-9-7-10-12-15/h7,9-12,16,19H,3-6,8,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,10,6,21,9,19,20,17,18,5,7,16,4,8,12,3,1,2/E:(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,20.1,21.1/rA:48O1O1NCCCCC3CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s9;s6;s2s3s4;s10;s11;s13;s3;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s3;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3582748 0.1315789 0.1023192</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 81525 LenC2= 13427 LenP2D= 40947.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 264 RedAO= T EigKep= 8.72D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 246 247 247 247 247 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-905.603009154556</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.755929770788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152920616232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.814391679813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058461909025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.262396166971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.551995512842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.858015464458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.595619297487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.960368730165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102353265707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.106787509242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146418779077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.125494459614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018706950372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.132730800612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007236340998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133379930359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000649129747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133408855633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028925274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133412923395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004067762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133497927019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085003624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133501854778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003927759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133498901400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002953378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133502326306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003424906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133502454047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133502454896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133502455122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133502455120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.133502455139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-906.133502455</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.013705057737e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.338483292476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.915695496069e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231346 IEndB=      231346 NGot=   402653184 MDV=   402508439</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402508439 LenY=   402438302</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652436 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.59D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.09D+02 2.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.81D-01 6.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 6.93D-05 7.63D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.57D-08 2.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.50D-12 1.04D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 9.14D-16 1.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 652 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 213.93 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">273.604 -26.738 211.601 -6.162 -24.469 156.597</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">400.032 -49.264 369.270 -22.247 -89.673 307.692</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5833.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 16:24:11 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.77941 -18.73887 -14.03320 -10.00952 -10.00690 -9.94978 -9.92999 -9.92124 -9.91679 -9.90515 -9.90482 -9.90171 -9.90010 -9.89947 -9.89635 -9.89531 -9.89504 -9.89381 -9.88893 -9.88534 -9.88371 -0.97449 -0.94950 -0.85844 -0.76826 -0.75176 -0.73597 -0.70660 -0.69313 -0.67330 -0.67017 -0.64503 -0.62441 -0.58259 -0.57241 -0.55828 -0.54775 -0.52121 -0.51371 -0.50208 -0.49864 -0.47981 -0.44388 -0.44302 -0.43588 -0.42807 -0.41556 -0.40468 -0.40047 -0.38968 -0.38884 -0.38402 -0.37384 -0.37179 -0.36983 -0.36027 -0.35794 -0.35606 -0.35021 -0.34214 -0.33332 -0.32991 -0.32169 -0.32021 -0.31420 -0.31144 -0.29998 -0.29934 -0.29255 -0.28709 -0.28619 -0.28351 -0.28171 -0.27799 -0.26421 -0.22649 -0.22246 -0.20370 -0.19267</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.08604 -0.05055 -0.03368 0.00037 0.05056 0.07172 0.08521 0.09173 0.09256 0.09777 0.10319 0.10725 0.10912 0.11824 0.12240 0.12754 0.13087 0.13247 0.13628 0.13937 0.14308 0.14555 0.14884 0.15605 0.15941 0.16069 0.16517 0.17066 0.17445 0.17650 0.17898 0.18008 0.18486 0.18638 0.19073 0.19670 0.20576 0.20943 0.21712 0.22269 0.22432 0.23289 0.23330 0.23578 0.24174 0.24947 0.25651 0.26420 0.26906 0.27483 0.27866 0.28308 0.28621 0.28899 0.29574 0.29643 0.29875 0.30374 0.31295 0.31718 0.32578 0.32755 0.33044 0.33459 0.34426 0.34710 0.35142 0.35719 0.36159 0.36896 0.37824 0.38178 0.38804 0.39168 0.39827 0.39976 0.40529 0.40840 0.41878 0.42309 0.42745 0.43549 0.44240 0.45069 0.45502 0.45835 0.47262 0.47788 0.48348 0.48802 0.48844 0.50095 0.50884 0.51186 0.53373 0.54762 0.55934 0.56821 0.57738 0.59896 0.61331 0.62728 0.63331 0.64813 0.66125 0.66617 0.67969 0.70599 0.71985 0.75538 0.77315 0.78462 0.80497 0.82987 0.84576 0.86180 0.87837 0.89592 0.90867 0.91172 0.91421 0.91722 0.93509 0.95508 0.96885 0.97628 0.98165 0.98994 0.99758 0.99959 1.01909 1.02894 1.03871 1.04615 1.06029 1.07225 1.07773 1.08151 1.09322 1.10298 1.11881 1.13180 1.13639 1.14923 1.15816 1.17647 1.18293 1.19287 1.20414 1.21011 1.22123 1.24403 1.26243 1.29940 1.32262 1.34172 1.35689 1.38113 1.45758 1.46455 1.49380 1.51904 1.69567 1.77320 22.30143 22.40727 22.50408 22.51561 22.53385 22.55257 22.56255 22.58585 22.61158 22.63584 22.63736 22.64997 22.66452 22.66901 22.67756 22.68153 22.69014 22.77451 31.52895 41.53311 41.58530</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.239695 -0.258979 -0.448357 -0.359536 -0.422987 -0.377978 -0.540598 0.209471 -0.360283 -0.341512 -0.375239 0.144775 -0.357512 -0.697600 -0.695200 0.485400 -0.451128 -0.355717 -0.197583 -0.216431 -0.256047 0.259934 0.217404 0.228317 0.233523 0.198497 0.249714 0.241319 0.205817 0.222076 0.186620 0.184925 0.239989 0.202835 0.199082 0.197236 0.221321 0.202496 0.212880 0.355880 0.209378 0.210478 0.218648 0.232805 0.304431 0.225097 0.224839 0.227194</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.239695 -0.258979 -0.092477 -0.099602 0.022734 0.054043 -0.049565 0.209471 0.067609 0.030034 0.067585 0.144775 0.038805 -0.060904 -0.056696 0.485400 -0.218323 -0.051285 0.027514 0.008408 -0.028853</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.18162031e+00 1.53991254e-01 5.10290645e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.73603617e+02 -2.67380134e+01 2.11600996e+02 -6.16198857e+00 -2.44687378e+01 1.56596626e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.9673 -8.5203 0.0001 0.0004 0.0006 3.9000 12.2206 25.6751 32.3632</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">5.1483 25.3616 32.1774 38.5174 42.6398 48.3432 59.6963 77.7856 100.2514 104.6234 112.0463 122.0779 141.6562 150.2743 171.0516 195.7803 206.3400 230.0613 241.1781 256.4578 274.9264 302.2142 333.7381 355.4358 373.1180 402.5601 409.5169 431.6735 481.8831 512.7469 522.5798 543.5791 613.8928 644.1116 687.5016 697.8838 719.6044 723.8790 732.1894 752.7752 768.2559 801.2316 818.9589 828.0703 838.3127 846.1818 866.9993 890.4537 900.6355 920.5961 923.1202 940.3619 956.4447 967.1442 975.4336 984.9702 998.4098 999.1169 1008.1672 1026.6687 1054.9494 1074.5075 1078.6881 1084.0780 1088.4041 1095.1929 1106.8145 1126.3343 1127.8168 1168.3552 1171.7571 1187.2190 1196.0084 1210.9678 1228.5119 1240.2301 1253.3621 1267.1059 1271.3719 1283.1801 1292.4698 1294.8290 1299.7945 1314.7822 1324.4943 1327.5477 1348.2700 1350.7322 1354.8297 1358.7569 1385.4666 1388.6134 1390.2792 1421.1207 1436.5443 1458.2879 1462.9511 1464.6936 1468.1187 1477.3645 1477.3972 1478.0826 1486.2795 1486.5699 1487.2597 1491.9279 1542.8743 1589.7892 1600.1526 1616.2349 1630.3162 2946.8922 2952.0034 2968.9904 2969.4158 2970.9705 2972.7243 2983.0990 2987.2041 2989.8953 2991.7617 2994.4101 3023.7091 3028.7612 3033.4520 3044.5209 3055.0137 3055.5744 3063.9969 3069.3611 3071.3898 3073.1147 3118.3438 3130.8224 3143.9716 3163.8862 3193.4960 3309.0328</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">3.5794 2.6318 2.7135 3.4354 3.6407 3.4498 3.1615 3.5229 5.4594 4.1417 1.7814 2.7896 3.5592 1.9767 4.0541 3.5703 2.4626 1.1151 2.8053 4.4285 1.7175 3.5903 5.8474 2.8362 3.0656 3.7887 2.9325 3.5534 2.5054 3.7711 3.8044 2.3491 6.4330 4.8576 3.0705 1.9133 1.1392 3.5327 1.5365 1.2774 1.7111 2.0499 1.6433 1.6994 1.9979 1.5166 1.3846 2.0606 2.2116 2.0043 1.8146 1.7946 2.0998 1.6904 1.3506 5.9480 2.0274 1.3629 3.0456 2.1351 2.9607 1.9966 2.0064 1.5250 1.5671 1.8525 1.7734 2.2576 2.5592 1.7561 1.0704 1.1169 1.5842 2.0396 1.3547 1.3606 1.2467 1.2230 2.3043 1.0990 1.1041 1.3161 1.1651 1.5210 1.4209 1.3779 1.4578 1.6028 1.3657 1.7387 7.1418 1.2160 1.2290 1.0988 2.3556 1.0829 1.0704 1.0801 1.0731 1.0447 1.0441 1.0682 2.3455 1.0757 1.0858 1.0704 2.3015 6.1819 7.4458 5.8103 2.9851 1.0610 1.0589 1.0371 1.0584 1.0616 1.0368 1.0611 1.0896 1.0629 1.0727 1.0913 1.1028 1.0970 1.0975 1.0948 1.0936 1.1027 1.1001 1.1009 1.0989 1.0992 1.0874 1.0874 1.0938 1.1000 1.0951 1.0801</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2948</scalar>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.229E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.004E-5</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4362879</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H27N1O2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2131069 0.1498839 -0.4315586</array>
                  <array dataType="xsd:double"
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                        inline="InChI=1S/C18H27NO2/c1-3-5-8-14-17(20)16(13-6-4-2)18(21)19-15-11-9-7-10-12-15/h7,9-12,16,19H,3-6,8,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,10,6,21,9,19,20,17,18,5,7,16,4,8,12,3,1,2/E:(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,20.1,21.1/rA:48O1O1NCCCCC3CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s9;s6;s2s3s4;s10;s11;s13;s3;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s3;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
