<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280889</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-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">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.10501"
                        y3="0.14033"
                        z3="0.14294"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.37395"
                        y3="0.1938"
                        z3="0.13688"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.75561"
                        y3="-1.89914"
                        z3="0.02737"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.33829"
                        y3="-1.65184"
                        z3="-0.18386"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.14946"
                        y3="-0.48255"
                        z3="0.69214"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.12718"
                        y3="0.12087"
                        z3="-1.35485"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.39293"
                        y3="0.17512"
                        z3="-1.36045"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.11645"
                        y3="0.85195"
                        z3="-1.87561"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.30054"
                        y3="-0.57846"
                        z3="0.70461"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.60216"
                        y3="-0.46333"
                        z3="0.70286"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.56331"
                        y3="0.20925"
                        z3="0.44767"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.83524"
                        y3="0.35276"
                        z3="0.39185"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.77682"
                        y3="-0.43899"
                        z3="0.13273"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.06027"
                        y3="-0.22824"
                        z3="0.00351"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.55175"
                        y3="1.60896"
                        z3="0.55654"/>
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                        id="a16"
                        x3="-3.76318"
                        y3="1.74948"
                        z3="0.53414"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.94623"
                        y3="0.31473"
                        z3="-0.07007"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.17911"
                        y3="0.59237"
                        z3="-0.23908"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.71358"
                        y3="2.35328"
                        z3="0.34893"/>
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                        id="a20"
                        x3="-4.87387"
                        y3="2.55641"
                        z3="0.29047"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.91271"
                        y3="1.70531"
                        z3="0.03472"/>
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                        id="a22"
                        x3="-6.08607"
                        y3="1.97576"
                        z3="-0.09772"/>
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                        x3="5.33745"
                        y3="-2.37067"
                        z3="-1.26466"/>
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                        x3="5.45057"
                        y3="-2.52118"
                        z3="1.19531"/>
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                        id="a25"
                        x3="-4.47841"
                        y3="-2.27134"
                        z3="-1.23318"/>
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                        id="a26"
                        x3="-5.27851"
                        y3="-2.40414"
                        z3="1.10348"/>
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                        id="a27"
                        x3="-0.17301"
                        y3="-1.58888"
                        z3="0.53506"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.1470"
                        y3="-0.28019"
                        z3="1.79253"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.18207"
                        y3="-0.90526"
                        z3="-1.77648"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.04789"
                        y3="0.65386"
                        z3="-1.68202"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.28776"
                        y3="0.74884"
                        z3="-1.69174"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.48728"
                        y3="-0.84726"
                        z3="-1.78352"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.09471"
                        y3="1.90682"
                        z3="-1.52643"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.11375"
                        y3="0.88111"
                        z3="-2.97879"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.40125"
                        y3="-1.61858"
                        z3="0.31208"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.1735"
                        y3="-0.66923"
                        z3="1.80862"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.49105"
                        y3="-0.50264"
                        z3="1.81302"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.71415"
                        y3="-1.51775"
                        z3="0.35428"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.61011"
                        y3="2.11219"
                        z3="0.79693"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.81173"
                        y3="2.20145"
                        z3="0.83053"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.88107"
                        y3="-0.18712"
                        z3="-0.3088"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.11992"
                        y3="0.12898"
                        z3="-0.54016"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.68551"
                        y3="3.43777"
                        z3="0.43311"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.79704"
                        y3="3.6358"
                        z3="0.40316"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.81972"
                        y3="2.28465"
                        z3="-0.12549"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.95528"
                        y3="2.60199"
                        z3="-0.28847"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.12482"
                        y3="-3.4469"
                        z3="-1.36849"/>
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                        id="a48"
                        x3="6.42145"
                        y3="-2.2202"
                        z3="-1.37121"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.83461"
                        y3="-1.85147"
                        z3="-2.09692"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.30953"
                        y3="-3.61249"
                        z3="1.15129"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.97927"
                        y3="-2.16148"
                        z3="2.12468"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.52847"
                        y3="-2.31039"
                        z3="1.2554"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.41266"
                        y3="-2.36436"
                        z3="-0.96179"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.55075"
                        y3="-1.67166"
                        z3="-2.15537"/>
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                        id="a55"
                        x3="-4.87301"
                        y3="-3.27476"
                        z3="-1.45987"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.27627"
                        y3="-2.51001"
                        z3="1.54105"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.69494"
                        y3="-3.41107"
                        z3="0.93717"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.92506"
                        y3="-1.89995"
                        z3="1.84144"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
               </bondArray>
               <formula concise="C22H32N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2621999999998</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/C22H32N4/c1-23(2)21-12-7-5-10-19(21)16-25-14-9-15-26(18-25)17-20-11-6-8-13-22(20)24(3)4/h5-8,10-13H,9,14-18H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,26,19,20,21,22,8,15,16,17,18,6,7,9,10,5,11,12,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3/rA:58NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s6s7;s1;s2;s9;s10;s3s11;s4s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/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-17378.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=000280889.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">000280889</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">14 14 14 14 12 12 12 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">2 2 2 2 0 0 0 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 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="60">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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">5 6 9 5 7 10 13 23 24 14 25 26 27 28 8 29 30 8 31 32 33 34 11 35 36 12 37 38 13 15 14 16 17 18 19 39 20 40 21 41 22 42 21 43 22 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.5044 1.4981 1.5038 1.505 1.4976 1.5035 1.4641 1.4934 1.4947 1.4625 1.4914 1.4922 1.1177 1.1188 1.5337 1.1107 1.113 1.5339 1.1134 1.1105 1.1114 1.1036 1.5103 1.1163 1.115 1.511 1.1164 1.1162 1.4114 1.404 1.4103 1.4058 1.406 1.4086 1.3953 1.0944 1.3943 1.0943 1.3949 1.0876 1.3937 1.0911 1.3987 1.0881 1.399 1.088 1.0881 1.0881 1.1019 1.0996 1.1023 1.1013 1.1024 1.1 1.1037 1.1024 1.1018 1.0987 1.1023 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">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 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">5 5 6 5 5 7 13 13 23 14 14 25 1 1 1 2 2 27 1 1 1 8 8 29 2 2 2 8 8 31 6 6 6 7 7 33 1 1 1 11 11 35 2 2 2 12 12 37 9 9 13 10 10 14 3 3 11 4 4 12 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 3 3 3 47 47 48 3 3 3 50 50 51 4 4 4 53 53 54 4 4 4 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">6 9 9 7 10 10 23 24 24 25 26 26 2 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 15 15 14 16 16 11 17 17 12 18 18 19 39 39 20 40 40 21 41 41 22 42 42 21 43 43 22 44 44 19 45 45 20 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">111.8362 109.1882 110.8215 111.9368 109.2279 111.1352 111.8085 110.6148 111.3146 112.6352 111.8746 111.9909 110.9577 112.0919 106.3992 112.0755 106.4605 108.4997 108.7409 113.0944 107.4522 110.5824 110.0408 106.8534 108.6476 107.5335 113.1709 109.9694 110.4259 107.0237 110.5124 109.2628 110.4896 109.2421 110.4517 106.7957 110.6018 112.6905 108.5511 110.5308 107.8284 106.4156 110.6765 107.9638 112.1645 107.7529 111.3489 106.6951 121.1509 119.9921 118.8341 122.8888 118.29 118.7959 117.4936 122.4329 120.0733 126.9688 113.2045 119.8259 120.8914 118.8518 120.2533 121.0956 118.8398 120.061 120.2381 119.9499 119.812 120.5161 119.0128 120.471 120.0089 119.9114 120.0797 119.901 119.9875 120.1115 119.9524 119.9794 120.0681 119.8645 120.0091 120.1264 108.3436 115.1332 109.0728 108.3455 107.5098 108.1852 108.7614 108.9166 114.7445 107.5951 108.5175 108.0817 114.7559 108.9516 108.4551 108.3554 108.6428 107.4453 115.3853 108.3754 108.8582 108.4625 108.1962 107.2796</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="146">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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 23 23 24 24 13 13 13 24 24 24 13 13 13 23 23 23 25 25 26 26 14 14 14 26 26 26 14 14 14 25 25 25 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 35 35 36 36 2 2 37 37 38 38 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 3 3 11 11 4 4 12 12 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 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="146">5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 23 23 23 23 23 23 24 24 24 24 24 24 14 14 14 14 25 25 25 25 25 25 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">2 27 28 2 27 28 8 29 30 8 29 30 11 35 36 11 35 36 1 27 28 1 27 28 8 31 32 8 31 32 12 37 38 12 37 38 11 17 11 17 47 48 49 47 48 49 50 51 52 50 51 52 12 18 12 18 53 54 55 53 54 55 56 57 58 56 57 58 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 13 15 13 15 13 15 14 16 14 16 14 16 3 17 3 17 19 39 19 39 4 18 4 18 20 40 20 40 21 41 21 41 22 42 22 42 21 43 21 43 22 44 22 44 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">-56.0561 70.087 -171.4613 -179.0744 -52.9313 65.5204 57.3434 -65.9039 176.4214 179.4301 56.1828 -61.4918 -166.4854 69.2318 -48.3756 69.8936 -54.3892 -171.9966 56.1191 -70.0331 171.4863 179.6337 53.4815 -64.9992 -57.3392 -176.3268 65.6912 -179.7731 61.2393 -56.7427 168.7087 51.0007 -66.2688 -67.3033 174.9887 57.7192 127.5168 -52.3345 -107.8155 72.3332 -169.5711 68.9742 -52.8258 66.1517 -55.3029 -177.103 173.078 56.0847 -65.1945 -61.9737 -178.9669 59.7539 -60.117 120.2343 67.0829 -112.5659 69.4518 -52.2163 -168.8804 -57.6863 -179.3544 63.9815 -69.7377 168.4602 52.0876 57.8083 -63.9938 179.6336 -59.1398 61.091 178.3077 65.6005 -174.1687 -56.9521 -176.5833 -56.3526 60.8641 59.0899 -61.1532 -178.3354 176.5362 56.2931 -60.8891 -65.5776 174.1792 56.9971 -142.7565 39.0044 -17.2471 164.5138 98.6933 -79.5459 139.1422 -42.7116 -103.0207 75.1254 13.6592 -168.1947 1.7012 -178.4439 179.9603 -0.1847 178.7359 -1.9533 0.4561 179.7669 -1.2034 178.4245 -179.3406 0.2873 -178.6152 2.08 -0.3916 -179.6964 179.6539 -0.3932 -0.1936 179.7592 179.6408 -0.4049 -0.0357 179.9186 -0.3482 179.7334 -179.6493 0.4323 0.2396 -179.8101 179.536 -0.5137 0.3069 -179.8491 -179.646 0.198 -0.1208 179.9217 179.9256 -0.0319 -0.0383 -179.8821 179.8801 0.0362 0.0204 179.9779 -179.9298 0.0276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">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|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">324</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 24310 NPrTT= 121920 LenC2= 19434 LenP2D= 58612.</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= 324 RedAO= T EigKep= 5.52D-04 NBF= 324</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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 24 out of a maximum of 324</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=""
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="314">0.00040 0.00017 0.00016 -0.00029 -0.00021 -0.00011 0.00022 0.00019 0.00020 0.00011 -0.00001 -0.00015 0.00005 0.00000 -0.00003 0.00003 0.00001 0.00005 0.00002 0.00006 0.00002 -0.00004 -0.00009 0.00006 0.00000 0.00012 -0.00009 0.00007 -0.00004 -0.00003 -0.00018 0.00001 -0.00006 0.00003 -0.00004 0.00000 -0.00008 -0.00001 -0.00002 -0.00001 -0.00010 -0.00004 -0.00005 -0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 -0.00003 -0.00007 0.00003 -0.00005 0.00000 0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00026 -0.00049 -0.00023 0.00028 0.00038 0.00013 -0.00016 -0.00076 -0.00012 -0.00048 0.00016 0.00053 0.00003 -0.00030 -0.00011 0.00027 0.00009 0.00001 0.00002 -0.00007 -0.00002 0.00003 0.00006 -0.00003 0.00002 0.00002 0.00008 -0.00001 -0.00005 -0.00006 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00004 -0.00002 0.00006 -0.00010 0.00013 0.00009 0.00009 0.00000 0.00004 -0.00022 0.00000 -0.00005 0.00001 0.00004 -0.00006 0.00005 0.00000 -0.00017 0.00019 -0.00001 0.00001 -0.00009 0.00007 -0.00005 0.00001 0.00003 -0.00005 0.00002 0.00004 -0.00001 0.00011 -0.00009 -0.00004 -0.00010 0.00015 0.00002 0.00001 -0.00003 0.00006 -0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00006 -0.00003 -0.00005 0.00000 -0.00011 0.00006 0.00009 0.00002 -0.00034 0.00004 0.00013 -0.00006 0.00008 0.00016 0.00006 0.00000 0.00020 0.00006 -0.00008 -0.00024 -0.00033 0.00024 -0.00007 0.00008 0.00004 0.00005 0.00008 0.00024 0.00002 0.00098 0.00114 0.00092 0.00021 0.00021 0.00029 -0.00083 -0.00084 -0.00075 -0.00167 -0.00170 -0.00182 -0.00074 -0.00077 -0.00089 -0.00017 -0.00001 -0.00023 0.00053 0.00070 0.00047 0.00022 0.00021 0.00022 -0.00062 -0.00064 -0.00063 -0.00037 -0.00054 -0.00059 0.00043 0.00026 0.00020 0.00039 0.00005 -0.00114 -0.00148 -0.00058 -0.00062 -0.00057 0.00112 0.00108 0.00113 0.00459 0.00486 0.00454 0.00314 0.00341 0.00309 0.00124 0.00067 0.00072 0.00015 -0.00082 -0.00093 -0.00075 -0.00044 -0.00055 -0.00038 -0.00198 -0.00201 -0.00219 -0.00209 -0.00212 -0.00230 -0.00028 -0.00030 -0.00026 -0.00033 -0.00035 -0.00031 -0.00031 -0.00032 -0.00028 -0.00011 -0.00010 -0.00014 -0.00008 -0.00007 -0.00011 -0.00019 -0.00018 -0.00022 -0.00028 -0.00013 -0.00031 -0.00016 -0.00017 -0.00002 -0.00037 -0.00016 -0.00016 0.00005 -0.00027 -0.00006 -0.00004 0.00030 -0.00019 0.00015 -0.00026 -0.00021 -0.00012 -0.00007 -0.00045 0.00012 -0.00065 -0.00009 0.00007 -0.00019 0.00027 0.00001 0.00025 0.00033 -0.00008 -0.00001 0.00041 0.00019 -0.00016 -0.00038 0.00001 0.00008 -0.00004 0.00003 -0.00021 -0.00028 0.00006 -0.00001 -0.00003 -0.00007 -0.00010 -0.00015 0.00022 -0.00006 0.00044 0.00016 0.00006 0.00011 -0.00001 0.00004 -0.00003 0.00025 0.00003 0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="314">2.79208 2.80450 2.80277 2.79173 2.80420 2.80257 2.71182 2.78115 2.79375 2.71170 2.78109 2.79382 2.15110 2.09037 2.90905 2.12260 2.08537 2.90911 2.08536 2.12252 2.08773 2.09116 2.88744 2.11411 2.09889 2.88752 2.09890 2.11405 2.70975 2.67289 2.70967 2.67286 2.69207 2.69215 2.66900 2.07099 2.66900 2.07102 2.66558 2.06902 2.66558 2.06901 2.66999 2.07022 2.66998 2.07022 2.07190 2.07189 2.08949 2.11024 2.08377 2.09022 2.07800 2.10809 2.08945 2.08380 2.11020 2.09023 2.10817 2.07800 1.93946 1.95200 1.96703 1.93972 1.95286 1.96767 2.05592 2.05325 1.96064 2.05586 2.05350 1.96051 1.94577 1.92445 1.89406 1.92477 1.89406 1.87897 1.91687 1.93221 1.89422 1.90906 1.93494 1.87629 1.91668 1.89446 1.93250 1.93469 1.90898 1.87630 1.92327 1.90687 1.91637 1.90679 1.91644 1.89378 1.96470 1.95874 1.86403 1.88953 1.92160 1.86253 1.96452 1.86392 1.95901 1.92158 1.88940 1.86271 2.11968 2.08465 2.07804 2.11970 2.08459 2.07810 2.09972 2.10943 2.07336 2.09991 2.10932 2.07327 2.12395 2.04433 2.11377 2.12397 2.04428 2.11379 2.11454 2.08736 2.08110 2.11460 2.08736 2.08104 2.08108 2.09844 2.10353 2.08106 2.09847 2.10353 2.09417 2.08814 2.10079 2.09414 2.08811 2.10086 1.89894 1.98486 1.92103 1.87567 1.88820 1.89245 1.91879 1.93501 1.95274 1.88957 1.88804 1.87774 1.89886 1.92099 1.98476 1.88828 1.87577 1.89251 1.91843 1.95291 1.93564 1.88797 1.88925 1.87767 -1.03048 1.11360 -3.11553 3.03766 -1.10144 0.95261 0.99420 -1.11579 3.11204 -3.08221 1.09099 -0.96437 -2.82428 1.32189 -0.71336 1.25886 -0.87815 -2.91341 1.03074 -1.11316 3.11579 -3.03568 1.10361 -0.95063 -0.99445 -3.11201 1.11549 3.08010 0.96254 -1.09314 2.82242 0.71171 -1.32385 -1.25917 2.91330 0.87774 2.71315 -0.38836 -1.13430 2.04737 -2.84949 1.34395 -0.78330 0.96246 -1.12729 3.02864 2.77320 0.68448 -1.41176 -1.03763 -3.12636 1.06059 -2.71376 0.38760 1.13367 -2.04816 2.84856 0.78235 -1.34487 -0.96322 -3.02942 1.12654 -2.77535 1.40982 -0.68687 1.03543 -1.06257 3.12392 -0.96607 1.12904 -3.07917 1.15781 -3.03027 -0.95529 -3.05929 -0.96419 1.11079 0.96607 -1.12909 3.07912 3.05930 0.96414 -1.11084 -1.15799 3.03003 0.95505 -2.57062 0.52742 -0.39511 2.70294 1.63493 -1.55021 2.57013 -0.52811 -1.63569 1.54925 0.39447 -2.70377 -0.05657 3.04577 3.12841 -0.05244 -3.06698 0.02382 0.03211 3.12291 0.05627 -3.04591 -3.12852 0.05248 3.06710 -0.02354 -0.03217 -3.12282 3.13520 -0.02715 0.03309 -3.12926 -3.13507 0.02719 -0.03310 3.12915 0.00917 3.13305 -3.07962 0.04425 -0.00913 -3.13316 3.07950 -0.04453 0.00815 3.13645 -3.11276 0.01554 -0.00815 -3.13653 3.11285 -0.01552 -0.02944 3.12555 3.12993 0.00173 0.02943 -3.12549 -3.12978 -0.00151</array>
                     </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">0.000087 0.000013 0.009925 0.001909</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">-3.974875e-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="60">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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">5 6 9 5 7 10 13 23 24 14 25 26 27 28 8 29 30 8 31 32 33 34 11 35 36 12 37 38 13 15 14 16 17 18 19 39 20 40 21 41 22 42 21 43 22 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4773 1.484 1.4831 1.4775 1.484 1.4831 1.4349 1.4716 1.4783 1.4349 1.4717 1.4785 1.1383 1.1062 1.5394 1.1232 1.1035 1.5394 1.1035 1.1232 1.1048 1.1066 1.528 1.1187 1.1107 1.5279 1.1107 1.1187 1.434 1.4144 1.434 1.4144 1.4246 1.4246 1.4124 1.0959 1.4124 1.0959 1.4106 1.0949 1.4106 1.0949 1.4129 1.0955 1.4129 1.0955 1.0964 1.0964 1.1057 1.1167 1.1027 1.1061 1.0996 1.1156 1.1057 1.1027 1.1167 1.1061 1.1156 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">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 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">5 5 6 5 5 7 13 13 23 14 14 25 1 1 1 2 2 27 1 1 1 8 8 29 2 2 2 8 8 31 6 6 6 7 7 33 1 1 1 11 11 35 2 2 2 12 12 37 9 9 13 10 10 14 3 3 11 4 4 12 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 3 3 3 47 47 48 3 3 3 50 50 51 4 4 4 53 53 54 4 4 4 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">6 9 9 7 10 10 23 24 24 25 26 26 2 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 15 15 14 16 16 11 17 17 12 18 18 19 39 39 20 40 40 21 41 41 22 42 42 21 43 43 22 44 44 19 45 45 20 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">111.138 111.8694 112.7162 111.1216 111.8685 112.7317 117.8047 117.6862 112.3432 117.8195 117.6477 112.2983 111.4827 110.28 108.5277 110.2656 108.5165 107.6561 109.8273 110.7114 108.5322 109.3795 110.8602 107.5048 109.8166 108.543 110.7194 110.8501 109.3795 107.5073 110.1982 109.255 109.7996 109.2508 109.8038 108.5039 112.5707 112.2295 106.8023 108.2588 110.1051 106.7076 112.5537 106.7892 112.2432 110.096 108.2677 106.7254 121.4518 119.441 119.0606 121.4529 119.4357 119.0661 120.3151 120.8501 118.7952 120.3154 120.8604 118.7861 121.6957 117.1306 121.1082 121.6973 117.1275 121.1088 121.155 119.5908 119.2437 121.1602 119.6028 119.2263 119.2358 120.2312 120.525 119.2323 120.2346 120.5252 119.9865 119.6423 120.3668 119.9868 119.6367 120.3719 108.8042 113.7242 110.0736 107.4642 108.1809 108.4282 109.9582 110.8659 111.8765 108.2677 108.1718 107.5773 108.7934 110.0649 113.7067 108.187 107.4782 108.4465 109.9365 111.88 110.9077 108.1682 108.2439 107.5798</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-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 =   -0.0001|-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|-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="145">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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 23 23 24 24 13 13 13 24 24 24 13 13 13 23 23 23 25 25 26 26 14 14 14 26 26 26 14 14 14 25 25 25 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 35 35 36 36 2 2 37 37 38 38 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 3 3 11 11 4 4 12 12 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">-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|-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">
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                        <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>
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                                 id="a1"
                                 x3="1.105007"
                                 y3="0.140325"
                                 z3="0.142936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.373951"
                                 y3="0.193795"
                                 z3="0.13688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.755608"
                                 y3="-1.899142"
                                 z3="0.027372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.338292"
                                 y3="-1.651835"
                                 z3="-0.183864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.149455"
                                 y3="-0.482547"
                                 z3="0.692141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.127176"
                                 y3="0.120873"
                                 z3="-1.354849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.392929"
                                 y3="0.175121"
                                 z3="-1.360448">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.116445"
                                 y3="0.851952"
                                 z3="-1.875611">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.300543"
                                 y3="-0.578456"
                                 z3="0.70461">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.602157"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.563309"
                                 y3="0.209246"
                                 z3="0.447671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.835241"
                                 y3="0.352759"
                                 z3="0.391848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.776823"
                                 y3="-0.43899"
                                 z3="0.132733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.060273"
                                 y3="-0.228242"
                                 z3="0.003511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.551746"
                                 y3="1.608959"
                                 z3="0.55654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.763181"
                                 y3="1.749477"
                                 z3="0.534139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.94623"
                                 y3="0.314726"
                                 z3="-0.070067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.17911"
                                 y3="0.592366"
                                 z3="-0.239082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.713584"
                                 y3="2.353279"
                                 z3="0.348925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.87387"
                                 y3="2.556406"
                                 z3="0.290474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.912714"
                                 y3="1.705308"
                                 z3="0.034724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.086071"
                                 y3="1.975759"
                                 z3="-0.097723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.337448"
                                 y3="-2.37067"
                                 z3="-1.264661">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.450573"
                                 y3="-2.521183"
                                 z3="1.195311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.478405"
                                 y3="-2.271337"
                                 z3="-1.233177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.278507"
                                 y3="-2.404135"
                                 z3="1.103478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.173009"
                                 y3="-1.588878"
                                 z3="0.535062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.147003"
                                 y3="-0.280187"
                                 z3="1.792525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.182073"
                                 y3="-0.905259"
                                 z3="-1.776476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.047893"
                                 y3="0.653859"
                                 z3="-1.682016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.287762"
                                 y3="0.748841"
                                 z3="-1.691737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.487282"
                                 y3="-0.847261"
                                 z3="-1.783515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.094713"
                                 y3="1.90682"
                                 z3="-1.526426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.113751"
                                 y3="0.881106"
                                 z3="-2.978788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.401253"
                                 y3="-1.61858"
                                 z3="0.31208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.173501"
                                 y3="-0.669225"
                                 z3="1.808624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.491046"
                                 y3="-0.502635"
                                 z3="1.813023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.714145"
                                 y3="-1.517746"
                                 z3="0.354278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.610108"
                                 y3="2.112194"
                                 z3="0.796933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.811727"
                                 y3="2.201451"
                                 z3="0.830527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.881069"
                                 y3="-0.187124"
                                 z3="-0.308797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.119921"
                                 y3="0.12898"
                                 z3="-0.540157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.68551"
                                 y3="3.437768"
                                 z3="0.433108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.797044"
                                 y3="3.635798"
                                 z3="0.403157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.81972"
                                 y3="2.284653"
                                 z3="-0.125485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.955276"
                                 y3="2.601988"
                                 z3="-0.288472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.12482"
                                 y3="-3.446904"
                                 z3="-1.368486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.421445"
                                 y3="-2.220203"
                                 z3="-1.371214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.834612"
                                 y3="-1.851467"
                                 z3="-2.096922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.309526"
                                 y3="-3.612493"
                                 z3="1.151292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.979274"
                                 y3="-2.16148"
                                 z3="2.124681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.528474"
                                 y3="-2.310392"
                                 z3="1.255397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.412656"
                                 y3="-2.364357"
                                 z3="-0.96179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.550748"
                                 y3="-1.671655"
                                 z3="-2.155369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.873008"
                                 y3="-3.274765"
                                 z3="-1.459866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.276272"
                                 y3="-2.510011"
                                 z3="1.54105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.694937"
                                 y3="-3.411066"
                                 z3="0.937169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.925056"
                                 y3="-1.899954"
                                 z3="1.841437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a58" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H32N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2621999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H32N4/c1-23(2)21-12-7-5-10-19(21)16-25-14-9-15-26(18-25)17-20-11-6-8-13-22(20)24(3)4/h5-8,10-13H,9,14-18H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,26,19,20,21,22,8,15,16,17,18,6,7,9,10,5,11,12,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3/rA:58NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s6s7;s1;s2;s9;s10;s3s11;s4s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4669893 0.0762582 0.0701947</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-9.92491 -9.92184 -9.92005 -9.91096 -9.91027 -9.91017 -9.90953 -9.90751 -9.90648 -9.90578 -9.90282 -9.90081 -9.89703 -9.89643 -9.89396 -9.89153 -9.89112 -9.88860 -9.88736 -9.88734 -9.88400 -0.85454 -0.84325 -0.83835 -0.80542 -0.76754 -0.76329 -0.70443 -0.68666 -0.68322 -0.66734 -0.66510 -0.63736 -0.63426 -0.62008 -0.61610 -0.58038 -0.57567 -0.56647 -0.56000 -0.53095 -0.52186 -0.50983 -0.50579 -0.48510 -0.45625 -0.45024 -0.44109 -0.42512 -0.42053 -0.41721 -0.41328 -0.40771 -0.40380 -0.40064 -0.40042 -0.39511 -0.38524 -0.38007 -0.37786 -0.37517 -0.37198 -0.36182 -0.35836 -0.35412 -0.35193 -0.34705 -0.34388 -0.33775 -0.33377 -0.32977 -0.32825 -0.32126 -0.31719 -0.31026 -0.30545 -0.29921 -0.29456 -0.29210 -0.29038 -0.28664 -0.27975 -0.27167 -0.21869 -0.21444 -0.21271 -0.21144 -0.17631 -0.16881 -0.16054 -0.15699</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.03129 -0.02867 -0.02686 -0.02492 0.07003 0.07561 0.07740 0.08528 0.09001 0.09457 0.09607 0.10104 0.10344 0.10653 0.10894 0.11458 0.11560 0.12172 0.12838 0.13088 0.13172 0.13886 0.14024 0.14284 0.14653 0.14898 0.15693 0.15876 0.16084 0.16358 0.16425 0.16682 0.17362 0.17536 0.17786 0.18093 0.18523 0.18688 0.19119 0.19187 0.19649 0.19822 0.20005 0.20603 0.20807 0.21103 0.21339 0.21816 0.22234 0.22624 0.23122 0.23228 0.23859 0.24323 0.24818 0.25293 0.25652 0.25686 0.26525 0.27004 0.27430 0.28020 0.28228 0.28777 0.29146 0.29744 0.30360 0.30548 0.30804 0.31199 0.31442 0.32342 0.32611 0.32936 0.33783 0.34832 0.35257 0.35582 0.36145 0.36215 0.36430 0.36896 0.37393 0.37659 0.38534 0.38825 0.39046 0.39610 0.40155 0.40343 0.40584 0.40699 0.41115 0.41648 0.42485 0.43047 0.43328 0.44213 0.44378 0.44959 0.45405 0.46168 0.46452 0.47458 0.48030 0.48331 0.48905 0.49575 0.50187 0.51020 0.51848 0.53185 0.54053 0.54975 0.55741 0.56861 0.57885 0.58941 0.60218 0.61203 0.61764 0.62724 0.63000 0.63740 0.64216 0.65315 0.66267 0.66744 0.68084 0.71869 0.73221 0.74162 0.75819 0.76521 0.77607 0.78940 0.79817 0.80905 0.83024 0.84766 0.86148 0.86712 0.87251 0.89183 0.89509 0.90887 0.91693 0.92593 0.93281 0.93754 0.94219 0.95061 0.95459 0.96439 0.97590 0.98786 0.98979 0.99977 1.01183 1.03371 1.03796 1.04338 1.05050 1.05869 1.07200 1.07591 1.08890 1.09184 1.09472 1.11631 1.12648 1.13253 1.13799 1.14734 1.14960 1.15363 1.15860 1.16567 1.17438 1.19075 1.20031 1.21605 1.22197 1.23232 1.23647 1.24633 1.25090 1.26304 1.26645 1.27690 1.28714 1.31983 1.33435 1.40258 1.42976 1.47446 1.49641 1.50832 1.56888 1.58977 1.60977 1.61887 22.34377 22.36122 22.51775 22.55117 22.55702 22.57844 22.58101 22.59021 22.59226 22.59741 22.60425 22.60527 22.61591 22.65718 22.66589 22.68794 22.69556 22.70341 22.73261 22.73565 22.81830 22.82321 31.56504 31.56876 31.58931 31.59902</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="324">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                           <atom elementType="N"
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                           <atom elementType="N"
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                              </property>
                           </atom>
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                              </property>
                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
                           <atom elementType="H"
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                           </atom>
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.034859"
                                 y3="0.963418"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.719475"
                                 y3="-1.638813"
                                 z3="-0.162289">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.208649"
                                 y3="-1.02832"
                                 z3="1.439556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.237191"
                                 y3="-1.029563"
                                 z3="1.391699">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.712512"
                                 y3="-1.642173"
                                 z3="-0.220476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.419776"
                                 y3="1.961905"
                                 z3="0.681927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.434475"
                                 y3="1.959181"
                                 z3="0.627821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.072126"
                                 y3="0.301801"
                                 z3="-0.078301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.068006"
                                 y3="0.295028"
                                 z3="-0.231686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.338293"
                                 y3="3.608477"
                                 z3="0.573345">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.351683"
                                 y3="3.604127"
                                 z3="0.477374">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.66877"
                                 y3="2.747828"
                                 z3="0.129633">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.671332"
                                 y3="2.74115"
                                 z3="-0.016088">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.313705"
                                 y3="-3.167863"
                                 z3="-0.949947">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.365015"
                                 y3="-2.011634"
                                 z3="-0.073187">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.537155"
                                 y3="-1.513551"
                                 z3="-1.592429">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.783005"
                                 y3="-3.584803"
                                 z3="0.89703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.022215"
                                 y3="-2.207569"
                                 z3="1.745347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.766921"
                                 y3="-2.525323"
                                 z3="1.968073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.289281"
                                 y3="-3.175586"
                                 z3="-1.082154">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.501758"
                                 y3="-1.522199"
                                 z3="-1.730756">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.358919"
                                 y3="-2.019518"
                                 z3="-0.227393">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.801355"
                                 y3="-3.589444"
                                 z3="0.796884">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.802386"
                                 y3="-2.525193"
                                 z3="1.847123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.052727"
                                 y3="-2.213076"
                                 z3="1.656847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a26 a58" order="S"/>
                        </bondArray>
                        <formula concise="C22H32N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2621999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H32N4/c1-23(2)21-12-7-5-10-19(21)16-25-14-9-15-26(18-25)17-20-11-6-8-13-22(20)24(3)4/h5-8,10-13H,9,14-18H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,26,19,20,21,22,8,15,16,17,18,6,7,9,10,5,11,12,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3/rA:58NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s6s7;s1;s2;s9;s10;s3s11;s4s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4644258 0.0733565 0.0673740</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= 303 304 307 307 307 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 24310 NPrTT= 121920 LenC2= 19125 LenP2D= 57621.</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= 324 RedAO= T EigKep= 6.15D-04 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 302 303 303 306 307 MxSgAt= 58 MxSgA2= 58.</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">-1074.57357012666</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.72360083724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150030710578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.96717984355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243579006307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.96630646342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000873380127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.98419402071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017887557294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.98457448378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000380463070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.98459789478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023411002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.98460129118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003396393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.98448110531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000120185872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.98449606889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014963586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.98449502760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001041295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.98449627599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001248392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.98449628194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.98449628202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.98449628206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.98449628209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-1074.98449628</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.069853125065e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.075127076079e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.641719629960e+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=      337482 IEndB=      337482 NGot=   402653184 MDV=   402437643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437643 LenY=   402332226</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">8.64592511e-01 -8.27832349e-01 -9.98642056e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">7 7 7 7 6 6 6 6 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004712620 -0.015390798 0.002192883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002037705 -0.016765757 0.002123136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018614010 0.000428134 -0.001980606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021264519 -0.006316662 0.005842624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001310954 0.025451718 0.002225588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004769033 0.012496422 0.005090611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003828228 0.013359816 0.004326796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000103579 0.005158965 -0.002138058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008849097 0.001413612 0.001898988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010663573 0.002114106 0.005521982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001611511 -0.004880356 0.001245557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002628179 -0.005959045 0.000181839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008345821 -0.008893074 -0.000187506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016992387 -0.004227815 -0.005481882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009129302 0.006796717 0.003753130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008275646 0.005841351 0.003575376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003682832 -0.005433263 -0.001780602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003808530 -0.000678953 -0.000685932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000679751 0.009254088 0.000951196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000777747 0.009287981 0.001091311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009555623 0.005753338 -0.001780295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009268033 0.008123373 -0.001754976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013883196 -0.002911487 0.001638987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015636342 -0.003828033 -0.000391685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013574187 -0.001294438 -0.004628792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015568324 -0.000214073 -0.005172507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289294 -0.006613876 -0.004073089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000189903 -0.004290604 -0.006248717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001311594 -0.006493528 0.000348249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003838073 -0.002792638 0.001627322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003827212 -0.003345995 0.001780963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001167671 -0.006501614 0.000127880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000140409 -0.004202986 0.000652108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000098510 -0.002323825 -0.002400620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002006437 0.002948862 -0.000402023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003462274 0.000698122 -0.002835868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002982940 -0.000313744 -0.003818466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003451850 0.005272180 0.003249399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001697219 -0.001437669 -0.000641660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001714907 -0.001688410 -0.000476318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005080365 -0.003030492 -0.001620805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000238851 -0.003385863 -0.000589532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003787 0.005318901 0.000423261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000442721 0.005440412 0.000684583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004755932 0.002946572 -0.000765274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004441296 0.003320080 -0.001047962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000824152 -0.002828942 -0.000014899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009499882 0.001548382 0.000680187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000275986 0.000947269 -0.000256264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000517484 -0.003156573 -0.000273141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000167384 0.000749909 0.000933907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009035096 0.003134779 -0.001691834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003756278 -0.003597168 -0.001267533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000179434 0.001016521 -0.000345961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000196050 -0.003031635 -0.000154592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009194316 -0.000667254 0.002630788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000188422 -0.002990442 -0.000096127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070540 0.000665400 0.000204873</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025451718</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005856673</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">-1075.01158925602</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01160515432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015898302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01160482944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000324885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01160526995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000440510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01160527622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01160527909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01160527915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01160527910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-1075.01160528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.069348377949e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.027644538138e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.618277326879e+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=      337482 IEndB=      337482 NGot=   402653184 MDV=   402437643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437643 LenY=   402332226</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="324">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324</array>
                     <array dataType="xsd:string" dictRef="x:label" size="324">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V 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="324">-14.004765 -14.004722 -13.981287 -13.981284 -9.937060 -9.929798 -9.929795 -9.918451 -9.918450 -9.917119 -9.917114 -9.915775 -9.915771 -9.905706 -9.905700 -9.897911 -9.897905 -9.892717 -9.892715 -9.890215 -9.890208 -9.886653 -9.886650 -9.884194 -9.884185 -9.881989 -0.860685 -0.850572 -0.849685 -0.809100 -0.756011 -0.753141 -0.700575 -0.681861 -0.677542 -0.662851 -0.662602 -0.642853 -0.642246 -0.619259 -0.615764 -0.582527 -0.579357 -0.565275 -0.557752 -0.524340 -0.514831 -0.507076 -0.503206 -0.480850 -0.457745 -0.454265 -0.440678 -0.426627 -0.419263 -0.416447 -0.413364 -0.410207 -0.408874 -0.402266 -0.401440 -0.393814 -0.385016 -0.377539 -0.376171 -0.373580 -0.367696 -0.361851 -0.355450 -0.352325 -0.350731 -0.347002 -0.341160 -0.338140 -0.337824 -0.335378 -0.330094 -0.328220 -0.327139 -0.305288 -0.299763 -0.297590 -0.294848 -0.288477 -0.288232 -0.286745 -0.277766 -0.272380 -0.226508 -0.226370 -0.206815 -0.206781 -0.163931 -0.161890 -0.156683 -0.155017 -0.025080 -0.024346 -0.017995 -0.017716 0.077399 0.078691 0.080181 0.085681 0.091360 0.091792 0.092198 0.100599 0.103605 0.106020 0.109425 0.116513 0.121701 0.121834 0.124867 0.132591 0.133205 0.138375 0.144315 0.144450 0.147299 0.149552 0.157076 0.160393 0.161746 0.163915 0.165678 0.166386 0.167315 0.171930 0.173258 0.178181 0.178606 0.185758 0.190437 0.191451 0.196889 0.197511 0.200054 0.205753 0.211534 0.211715 0.215405 0.216830 0.228465 0.231104 0.233702 0.235871 0.237439 0.245529 0.252916 0.256746 0.264504 0.267039 0.271498 0.271579 0.276391 0.280056 0.283448 0.288091 0.292378 0.298111 0.298819 0.310581 0.313743 0.317853 0.327077 0.329912 0.331912 0.338212 0.340398 0.346138 0.351311 0.351667 0.358316 0.358903 0.362904 0.373911 0.382032 0.383262 0.384250 0.391828 0.392388 0.394068 0.395975 0.400310 0.402328 0.418931 0.419176 0.420161 0.426059 0.427466 0.433292 0.437140 0.443278 0.444605 0.454421 0.458309 0.458362 0.472955 0.475523 0.478959 0.488520 0.495121 0.508400 0.509861 0.520957 0.527514 0.527717 0.545199 0.548336 0.561870 0.564434 0.578120 0.585655 0.597109 0.615093 0.617876 0.624988 0.635010 0.640655 0.648458 0.654593 0.679804 0.690943 0.718875 0.727985 0.730631 0.731019 0.758853 0.767978 0.778462 0.786416 0.818974 0.832465 0.849189 0.854552 0.863526 0.869061 0.892116 0.896307 0.905199 0.918527 0.921984 0.932506 0.935490 0.946058 0.955999 0.967303 0.969748 0.991523 0.997726 0.999213 1.013196 1.013418 1.020552 1.021639 1.043145 1.050524 1.054458 1.055647 1.059159 1.082803 1.084124 1.105226 1.107242 1.117030 1.117099 1.129637 1.135366 1.150726 1.158218 1.159875 1.160480 1.168120 1.180877 1.196319 1.217124 1.220719 1.224216 1.241036 1.256530 1.274270 1.288573 1.295624 1.315490 1.316571 1.354709 1.366073 1.410770 1.432423 1.487492 1.503432 1.509639 1.554048 1.566348 1.612841 1.632754 22.342529 22.361800 22.521601 22.547780 22.549855 22.569171 22.572117 22.588363 22.593246 22.597780 22.603889 22.607424 22.610185 22.660970 22.661264 22.685832 22.693766 22.700336 22.726825 22.730338 22.803903 22.805260 31.573826 31.575261 31.580074 31.591460</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="324">22.048472 22.048468 22.047998 22.048157 15.958324 15.956109 15.956115 15.957427 15.957441 15.957625 15.957630 15.957065 15.957065 15.957805 15.958031 15.954322 15.954476 15.955754 15.955755 15.954434 15.954432 15.955718 15.955757 15.954220 15.954230 15.956859 1.676148 1.776528 1.783271 1.785063 1.519992 1.543861 1.432633 1.523855 1.589430 1.605862 1.603076 1.454333 1.468891 1.598523 1.531560 1.549125 1.558459 1.457517 1.525843 1.426227 1.467000 1.494002 1.473179 1.285075 1.145109 1.197002 1.189727 1.275313 1.247208 1.308720 1.219751 1.108825 1.035472 1.244251 1.074539 1.120973 1.160269 1.275124 1.225173 1.263733 1.277932 1.367620 1.213543 1.161362 1.066324 1.234908 1.260330 1.217942 1.213122 1.172501 1.290818 1.201159 1.226682 1.092178 1.063948 1.352460 1.459344 1.397022 1.388973 1.312312 1.310124 1.494359 1.271429 1.270297 1.179531 1.176179 1.646310 1.564762 1.727292 1.613093 1.395856 1.391241 1.499802 1.503527 1.348897 1.223978 1.218263 1.349077 1.357388 1.339315 1.235216 1.346423 1.414250 1.427335 1.142856 1.134001 1.343443 1.349748 1.309898 1.211761 1.322723 1.088339 1.257530 1.175295 1.214367 1.218776 1.064712 1.165884 1.186117 1.139941 1.195704 1.201684 1.224507 1.132357 1.445295 1.307457 1.322560 1.374271 1.213318 1.296527 1.314100 1.346348 1.446002 1.491578 1.625973 1.354559 1.513251 1.538600 1.766678 1.394018 1.587954 1.546287 1.334542 1.292310 1.398107 1.631353 1.187685 1.262797 1.625467 1.276747 1.498968 1.435958 1.564180 1.509431 1.304107 1.626405 1.808191 1.341206 1.410853 1.651511 1.870600 1.363280 1.840677 1.512750 1.522483 1.499533 2.110041 1.372452 2.139750 2.337977 1.945519 1.877146 1.852727 1.716553 2.104354 1.956790 1.804434 2.038520 1.984316 1.967198 1.836889 1.695662 1.908301 2.143066 1.961113 2.090119 1.976708 1.740537 2.053518 2.075025 1.827658 1.854082 1.975419 1.946037 1.905220 2.159661 2.047076 1.969547 1.933372 2.070831 1.996100 1.866688 1.959407 2.180968 2.022891 1.960386 1.925084 2.082192 1.754790 2.307988 2.354726 2.233881 2.319539 2.901895 2.827885 2.220559 2.348547 1.827028 2.045220 3.001346 2.436040 2.361911 2.587654 2.355563 2.277848 2.356358 2.335571 2.535418 2.713272 2.981571 2.567384 2.743723 2.802201 2.658371 2.688973 2.734773 2.927295 2.743104 2.856239 2.927307 2.900534 2.923034 2.847689 2.856978 2.860656 2.869625 2.823159 2.920991 2.859132 2.950812 2.816989 2.614434 2.710829 2.729425 2.914393 2.879793 2.663331 2.611077 2.604385 2.690221 2.624826 2.592823 2.602482 2.567636 2.629190 2.712730 2.653515 2.604441 2.736276 2.597188 2.718085 2.669429 2.908926 3.105598 2.618779 2.726020 2.755564 2.789937 2.840555 2.815414 2.762860 2.813230 2.833974 2.993142 2.850509 2.989262 2.948547 2.915745 4.231560 4.245023 4.207816 4.007933 57.407306 57.408403 57.396429 57.393097 57.393668 57.405028 57.403482 57.400525 57.399512 57.405537 57.400649 57.402987 57.399154 57.403655 57.403305 57.384995 57.395194 57.390344 57.399226 57.397522 57.382405 57.382889 80.070696 80.070263 80.070757 80.071804</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.069348377949D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21110.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T08:43:06.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="324">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="324">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
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                             rows="324">1.15953 0.83068 0.83911 0.79428 0.88054 1.17133 0.91871 0.07279 0.37016 0.06587 1.15954 0.83066 0.83920 0.79726 0.87961 1.16972 0.92025 0.06880 0.37009 0.06252 1.15945 0.83076 0.82791 0.83299 1.19008 0.91917 0.88504 0.40015 0.11206 0.06438 1.15944 0.83074 0.82975 0.82488 1.18737 0.89011 0.91887 0.39180 0.07697 0.10224 1.17442 0.81414 0.73709 0.65584 0.78061 0.89108 0.91210 0.01443 0.18122 0.18101 1.17434 0.81419 0.73021 0.63058 0.92243 0.92482 0.78215 0.14858 0.19185 0.05515 1.17433 0.81417 0.72982 0.63474 0.92317 0.92572 0.78146 0.14073 0.19446 0.05437 1.17426 0.81416 0.72295 0.63356 0.85261 0.90470 0.91389 0.05197 0.17851 0.18781 1.17429 0.81410 0.72606 0.68921 0.81932 0.91138 0.91707 0.05093 0.21507 0.18750 1.17429 0.81406 0.72465 0.69722 0.82455 0.90298 0.91810 0.05986 0.18666 0.19539 1.17438 0.81377 0.75505 0.42283 0.90237 0.92322 0.77073 -0.13010 -0.16422 0.20806 1.17435 0.81380 0.75488 0.37355 0.89819 0.92236 0.78455 -0.13543 -0.17555 0.20264 1.17439 0.81382 0.75684 0.41593 0.93403 0.82794 0.80808 -0.01058 -0.11338 0.21175 1.17439 0.81383 0.75575 0.42225 0.92866 0.83348 0.80721 0.03572 -0.08031 0.20819 1.17435 0.81395 0.75151 0.55448 0.94366 0.92500 0.76087 0.13810 0.07818 0.23238 1.17435 0.81396 0.75165 0.55460 0.94024 0.92207 0.76951 0.15137 0.04981 0.23449 1.17433 0.81399 0.75211 0.50511 0.92717 0.92849 0.78343 0.15699 0.03708 0.24601 1.17440 0.81393 0.75575 0.53438 0.92432 0.92665 0.76717 0.20205 0.00796 0.23715 1.17437 0.81411 0.75351 0.52234 0.91461 0.94354 0.76791 -0.03412 0.15923 0.23551 1.17437 0.81410 0.75338 0.52465 0.91072 0.94326 0.77208 -0.02099 0.16131 0.22703 1.17438 0.81410 0.75346 0.53261 0.92971 0.92455 0.77097 0.09954 0.02607 0.23483 1.17438 0.81411 0.75468 0.52585 0.92236 0.93032 0.77175 0.08488 0.03243 0.22948 1.17430 0.81428 0.73456 0.69512 0.92075 0.93214 0.82324 0.19300 0.22426 0.13054 1.17430 0.81427 0.73393 0.70141 0.91019 0.91858 0.84616 0.19291 0.20719 0.14545 1.17429 0.81428 0.73320 0.69909 0.89240 0.92150 0.86331 0.16251 0.21617 0.15619 1.17429 0.81427 0.73355 0.70455 0.94344 0.90749 0.82724 0.20991 0.20016 0.13424 0.51470 0.31965 0.51339 0.25855 0.51458 0.30077 0.51324 0.24518 0.51254 0.24224 0.51551 0.30319 0.50756 0.26854 0.51371 0.29564 0.50497 0.24215 0.51075 0.28170 0.50981 0.26964 0.51484 0.29743 0.51235 0.20629 0.51268 0.21130 0.51972 0.24432 0.51502 0.21695 0.51999 0.24967 0.52021 0.24986 0.52005 0.25315 0.52016 0.25011 0.51438 0.26218 0.51720 0.28534 0.51303 0.24943 0.51508 0.26383 0.51376 0.24940 0.51611 0.27789 0.51897 0.29095 0.51329 0.24835 0.51439 0.26411 0.51957 0.27085 0.51434 0.26471 0.51298 0.24611</matrix>
                  </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="324">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324</array>
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                                dataType="xsd:double"
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                        y3="0.69442449"
                        z3="-1.90007819"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.29989926"
                        y3="-0.86354963"
                        z3="-2.16756896"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.017051"
                        y3="1.8913812"
                        z3="-1.65311822"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.0348593"
                        y3="0.96341767"
                        z3="-3.18924261"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.71947499"
                        y3="-1.63881306"
                        z3="-0.16228933"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.20864905"
                        y3="-1.02832031"
                        z3="1.43955625"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.23719082"
                        y3="-1.02956252"
                        z3="1.39169904"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.71251179"
                        y3="-1.64217344"
                        z3="-0.22047587"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.41977552"
                        y3="1.96190472"
                        z3="0.68192703"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.43447462"
                        y3="1.95918063"
                        z3="0.62782072"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.07212588"
                        y3="0.30180098"
                        z3="-0.07830116"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.06800646"
                        y3="0.29502782"
                        z3="-0.23168606"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.33829333"
                        y3="3.60847724"
                        z3="0.5733451"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.35168325"
                        y3="3.60412657"
                        z3="0.47737439"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.66877016"
                        y3="2.74782772"
                        z3="0.12963272"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.67133248"
                        y3="2.74114996"
                        z3="-0.01608764"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.31370484"
                        y3="-3.16786325"
                        z3="-0.94994679"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.36501493"
                        y3="-2.01163426"
                        z3="-0.07318658"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.53715516"
                        y3="-1.51355136"
                        z3="-1.59242915"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.78300467"
                        y3="-3.58480328"
                        z3="0.89703034"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.02221514"
                        y3="-2.20756944"
                        z3="1.74534713"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.76692116"
                        y3="-2.52532255"
                        z3="1.96807298"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.28928083"
                        y3="-3.17558602"
                        z3="-1.08215386"/>
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                        id="a54"
                        x3="-6.5017582"
                        y3="-1.5221988"
                        z3="-1.73075614"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.35891891"
                        y3="-2.01951812"
                        z3="-0.22739251"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.80135476"
                        y3="-3.58944396"
                        z3="0.79688434"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.80238609"
                        y3="-2.52519288"
                        z3="1.84712334"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.05272699"
                        y3="-2.21307616"
                        z3="1.65684705"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2621999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H32N4/c1-23(2)21-12-7-5-10-19(21)16-25-14-9-15-26(18-25)17-20-11-6-8-13-22(20)24(3)4/h5-8,10-13H,9,14-18H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,26,19,20,21,22,8,15,16,17,18,6,7,9,10,5,11,12,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3/rA:58NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s6s7;s1;s2;s9;s10;s3s11;s4s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280889</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-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">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H32N4)]</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">#pfreq=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">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.22318"
                        y3="-0.06817"
                        z3="-0.13919"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.2188"
                        y3="-0.0696"
                        z3="-0.16599"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.21878"
                        y3="-1.67837"
                        z3="0.05993"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.21622"
                        y3="-1.68387"
                        z3="-0.0525"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.00174"
                        y3="-0.79419"
                        z3="0.25432"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.28071"
                        y3="0.12694"
                        z3="-1.60916"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.24422"
                        y3="0.12483"
                        z3="-1.63701"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.02272"
                        y3="0.87506"
                        z3="-2.08623"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.44485"
                        y3="-0.71229"
                        z3="0.40131"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.4512"
                        y3="-0.71493"
                        z3="0.34817"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.65181"
                        y3="0.22476"
                        z3="0.39923"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.65863"
                        y3="0.22096"
                        z3="0.31917"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.98259"
                        y3="-0.26971"
                        z3="0.19737"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.9843"
                        y3="-0.27488"
                        z3="0.08878"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.45128"
                        y3="1.61708"
                        z3="0.54725"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.46258"
                        y3="1.61344"
                        z3="0.47117"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.05248"
                        y3="0.66454"
                        z3="0.0876"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.05235"
                        y3="0.65845"
                        z3="-0.04419"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.52215"
                        y3="2.53415"
                        z3="0.46302"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.53214"
                        y3="2.5296"
                        z3="0.36343"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.82634"
                        y3="2.05114"
                        z3="0.2137"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.83019"
                        y3="2.04535"
                        z3="0.08621"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.42459"
                        y3="-2.1044"
                        z3="-0.66821"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.93327"
                        y3="-2.53975"
                        z3="1.2269"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.40702"
                        y3="-2.11198"
                        z3="-0.80389"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.95491"
                        y3="-2.54333"
                        z3="1.12182"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.00357"
                        y3="-1.84417"
                        z3="-0.18522"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.01387"
                        y3="-0.89176"
                        z3="1.35612"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.34993"
                        y3="-0.86124"
                        z3="-2.13863"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.19324"
                        y3="0.6981"
                        z3="-1.85173"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.15202"
                        y3="0.69442"
                        z3="-1.90008"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.2999"
                        y3="-0.86355"
                        z3="-2.16757"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.01705"
                        y3="1.89138"
                        z3="-1.65312"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.03486"
                        y3="0.96342"
                        z3="-3.18924"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.71948"
                        y3="-1.63881"
                        z3="-0.16229"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.20865"
                        y3="-1.02832"
                        z3="1.43956"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.23719"
                        y3="-1.02956"
                        z3="1.3917"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.71251"
                        y3="-1.64217"
                        z3="-0.22048"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.41978"
                        y3="1.96191"
                        z3="0.68193"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.43447"
                        y3="1.95918"
                        z3="0.62782"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.07213"
                        y3="0.3018"
                        z3="-0.0783"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.06801"
                        y3="0.29503"
                        z3="-0.23169"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.33829"
                        y3="3.60848"
                        z3="0.57335"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.35168"
                        y3="3.60413"
                        z3="0.47737"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.66877"
                        y3="2.74783"
                        z3="0.12963"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.67133"
                        y3="2.74115"
                        z3="-0.01609"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.31371"
                        y3="-3.16786"
                        z3="-0.94995"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.36502"
                        y3="-2.01163"
                        z3="-0.07319"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.53716"
                        y3="-1.51355"
                        z3="-1.59243"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.78301"
                        y3="-3.5848"
                        z3="0.89703"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.02222"
                        y3="-2.20757"
                        z3="1.74535"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.76692"
                        y3="-2.52532"
                        z3="1.96807"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.28928"
                        y3="-3.17559"
                        z3="-1.08215"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.50176"
                        y3="-1.5222"
                        z3="-1.73076"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.35892"
                        y3="-2.01952"
                        z3="-0.22739"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.80136"
                        y3="-3.58944"
                        z3="0.79688"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.80239"
                        y3="-2.52519"
                        z3="1.84712"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.05273"
                        y3="-2.21308"
                        z3="1.65685"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
               </bondArray>
               <formula concise="C22H32N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2621999999998</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/C22H32N4/c1-23(2)21-12-7-5-10-19(21)16-25-14-9-15-26(18-25)17-20-11-6-8-13-22(20)24(3)4/h5-8,10-13H,9,14-18H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,26,19,20,21,22,8,15,16,17,18,6,7,9,10,5,11,12,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3/rA:58NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s6s7;s1;s2;s9;s10;s3s11;s4s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/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-18755.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=000280889-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">000280889</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">14 14 14 14 12 12 12 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">2 2 2 2 0 0 0 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 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">0.000211 0.000049 0.024695 0.007713</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">-3.956964e-06</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">2265.0072525194</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">752</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">96</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H32N4</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="N"
                                 id="a1"
                                 x3="-1.221035"
                                 y3="0.060916"
                                 z3="0.109703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.221093"
                                 y3="0.060796"
                                 z3="0.110145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.217701"
                                 y3="-1.558003"
                                 z3="0.055164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.217907"
                                 y3="-1.558005"
                                 z3="0.054904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.000053"
                                 y3="-0.688544"
                                 z3="-0.250718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.262793"
                                 y3="0.347833"
                                 z3="1.565088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.26229"
                                 y3="0.347101"
                                 z3="1.565715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.000122"
                                 y3="1.124219"
                                 z3="1.980671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.448132"
                                 y3="-0.615656"
                                 z3="-0.376093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.448208"
                                 y3="-0.615694"
                                 z3="-0.375828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.655492"
                                 y3="0.319864"
                                 z3="-0.419736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.655389"
                                 y3="0.319991"
                                 z3="-0.418624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.983758"
                                 y3="-0.160772"
                                 z3="-0.17289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.983733"
                                 y3="-0.160622"
                                 z3="-0.17194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.457309"
                                 y3="1.700124"
                                 z3="-0.656939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.456974"
                                 y3="1.700234"
                                 z3="-0.655525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.052893"
                                 y3="0.778679"
                                 z3="-0.110361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.052656"
                                 y3="0.779048"
                                 z3="-0.109315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.527691"
                                 y3="2.620831"
                                 z3="-0.618818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.527153"
                                 y3="2.621183"
                                 z3="-0.617024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.828854"
                                 y3="2.154611"
                                 z3="-0.325611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.828371"
                                 y3="2.155073"
                                 z3="-0.324025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.415355"
                                 y3="-1.93735"
                                 z3="0.821583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.944355"
                                 y3="-2.490922"
                                 z3="-1.058508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.416979"
                                 y3="-1.938333"
                                 z3="0.818755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.944382"
                                 y3="-2.489381"
                                 z3="-1.060308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.000063"
                                 y3="-1.708892"
                                 z3="0.253837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.000234"
                                 y3="-0.855025"
                                 z3="-1.344297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.325764"
                                 y3="-0.605182"
                                 z3="2.156205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.172947"
                                 y3="0.933224"
                                 z3="1.781203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.172578"
                                 y3="0.931934"
                                 z3="1.782715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.32422"
                                 y3="-0.60607"
                                 z3="2.156582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.000336"
                                 y3="2.111371"
                                 z3="1.484639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.000393"
                                 y3="1.281577"
                                 z3="3.076039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.716163"
                                 y3="-1.504967"
                                 z3="0.247437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.222987"
                                 y3="-0.996213"
                                 z3="-1.39497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.22311"
                                 y3="-0.995118"
                                 z3="-1.395193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.716136"
                                 y3="-1.505485"
                                 z3="0.246995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.427501"
                                 y3="2.035672"
                                 z3="-0.824122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.427052"
                                 y3="2.03562"
                                 z3="-0.82243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.070492"
                                 y3="0.427211"
                                 z3="0.08897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.070473"
                                 y3="0.427953"
                                 z3="0.08961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.345603"
                                 y3="3.6861"
                                 z3="-0.798282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.344903"
                                 y3="3.686476"
                                 z3="-0.796174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.670698"
                                 y3="2.855322"
                                 z3="-0.276302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.670201"
                                 y3="2.855798"
                                 z3="-0.274668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.30087"
                                 y3="-2.98107"
                                 z3="1.168245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.362197"
                                 y3="-1.881946"
                                 z3="0.232116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.518243"
                                 y3="-1.289688"
                                 z3="1.708092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.789983"
                                 y3="-3.513253"
                                 z3="-0.665388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.039126"
                                 y3="-2.192047"
                                 z3="-1.606581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.785967"
                                 y3="-2.522882"
                                 z3="-1.790067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.302811"
                                 y3="-2.982374"
                                 z3="1.164426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.521406"
                                 y3="-1.291596"
                                 z3="1.705727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.362546"
                                 y3="-1.882349"
                                 z3="0.227334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.794901"
                                 y3="-3.51304"
                                 z3="-0.668763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.78397"
                                 y3="-2.5169"
                                 z3="-1.794438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.036303"
                                 y3="-2.193202"
                                 z3="-1.605207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a26 a58" order="S"/>
                        </bondArray>
                        <formula concise="C22H32N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2621999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H32N4/c1-23(2)21-12-7-5-10-19(21)16-25-14-9-15-26(18-25)17-20-11-6-8-13-22(20)24(3)4/h5-8,10-13H,9,14-18H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,26,19,20,21,22,8,15,16,17,18,6,7,9,10,5,11,12,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3/rA:58NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s6s7;s1;s2;s9;s10;s3s11;s4s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4644258 0.0733565 0.0673740</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= 24310 NPrTT= 121920 LenC2= 19125 LenP2D= 57621.</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= 324 RedAO= T EigKep= 6.15D-04 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 307 307 309 309 309 MxSgAt= 58 MxSgA2= 58.</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">-1074.60726512473</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.74418966351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136924538779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.97836902049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.234179356983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.98642117700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008052156503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01100882592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024587648922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01166148212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000652656197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01168709045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025608340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01169320819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006117735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01156909926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000124108925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01157752902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008429757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01157394946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003579560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01157849375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004544284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01157858942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01157858950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01157858965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.01157858966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1075.01157859</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.069348594224e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.027645079513e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.618277654180e+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=      338026 IEndB=      338026 NGot=   402653184 MDV=   402437099</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437099 LenY=   402331682</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</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= 402652276 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= 650000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 5.76D+02 9.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 1.26D+02 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 5.16D-01 6.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 1.20D-04 6.34D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 1.35D-08 5.94D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 8.25D-13 7.26D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 6.68D-16 2.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 786 with 177 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 269.04 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">339.405 -0.008 295.911 -0.007 -7.166 171.797</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">516.939 -0.005 575.868 -0.011 -31.050 288.049</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">PT12339.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T09:34:46.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-14.00476 -14.00472 -13.98129 -13.98129 -9.93706 -9.92979 -9.92979 -9.91845 -9.91845 -9.91711 -9.91711 -9.91577 -9.91577 -9.90570 -9.90570 -9.89791 -9.89790 -9.89272 -9.89271 -9.89021 -9.89021 -9.88665 -9.88664 -9.88419 -9.88418 -9.88199 -0.86068 -0.85057 -0.84968 -0.80910 -0.75601 -0.75314 -0.70057 -0.68186 -0.67754 -0.66285 -0.66260 -0.64285 -0.64225 -0.61926 -0.61576 -0.58253 -0.57936 -0.56527 -0.55775 -0.52434 -0.51483 -0.50707 -0.50320 -0.48085 -0.45774 -0.45426 -0.44068 -0.42663 -0.41926 -0.41645 -0.41336 -0.41021 -0.40887 -0.40226 -0.40144 -0.39381 -0.38502 -0.37754 -0.37617 -0.37358 -0.36770 -0.36185 -0.35545 -0.35232 -0.35073 -0.34700 -0.34116 -0.33814 -0.33782 -0.33538 -0.33009 -0.32822 -0.32714 -0.30528 -0.29976 -0.29759 -0.29485 -0.28847 -0.28823 -0.28674 -0.27777 -0.27238 -0.22651 -0.22637 -0.20682 -0.20678 -0.16393 -0.16189 -0.15668 -0.15502</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.02507 -0.02434 -0.01800 -0.01772 0.07739 0.07869 0.08019 0.08568 0.09136 0.09179 0.09220 0.10060 0.10361 0.10602 0.10943 0.11652 0.12170 0.12184 0.12487 0.13259 0.13321 0.13839 0.14433 0.14445 0.14730 0.14956 0.15709 0.16040 0.16175 0.16392 0.16568 0.16639 0.16732 0.17193 0.17326 0.17818 0.17861 0.18576 0.19044 0.19145 0.19689 0.19751 0.20005 0.20578 0.21153 0.21172 0.21541 0.21683 0.22847 0.23111 0.23371 0.23588 0.23745 0.24554 0.25292 0.25675 0.26450 0.26704 0.27150 0.27158 0.27639 0.28006 0.28345 0.28810 0.29239 0.29812 0.29883 0.31061 0.31376 0.31787 0.32707 0.32991 0.33192 0.33821 0.34039 0.34614 0.35132 0.35167 0.35833 0.35890 0.36290 0.37392 0.38205 0.38326 0.38425 0.39183 0.39239 0.39407 0.39597 0.40033 0.40234 0.41895 0.41919 0.42017 0.42608 0.42748 0.43329 0.43713 0.44329 0.44462 0.45442 0.45831 0.45837 0.47297 0.47552 0.47897 0.48853 0.49513 0.50839 0.50985 0.52094 0.52752 0.52773 0.54520 0.54833 0.56188 0.56445 0.57812 0.58566 0.59711 0.61509 0.61788 0.62500 0.63500 0.64066 0.64847 0.65458 0.67980 0.69093 0.71887 0.72800 0.73066 0.73104 0.75886 0.76800 0.77848 0.78643 0.81898 0.83247 0.84920 0.85457 0.86354 0.86907 0.89213 0.89630 0.90520 0.91853 0.92198 0.93251 0.93549 0.94606 0.95601 0.96731 0.96975 0.99152 0.99773 0.99922 1.01320 1.01344 1.02056 1.02165 1.04314 1.05053 1.05447 1.05567 1.05916 1.08281 1.08412 1.10523 1.10725 1.11703 1.11710 1.12964 1.13538 1.15073 1.15822 1.15988 1.16048 1.16812 1.18089 1.19633 1.21713 1.22073 1.22424 1.24104 1.25654 1.27428 1.28859 1.29564 1.31550 1.31659 1.35471 1.36607 1.41078 1.43243 1.48749 1.50343 1.50964 1.55404 1.56634 1.61285 1.63275 22.34253 22.36180 22.52160 22.54778 22.54986 22.56917 22.57212 22.58836 22.59324 22.59778 22.60389 22.60743 22.61019 22.66097 22.66126 22.68583 22.69377 22.70034 22.72683 22.73034 22.80391 22.80526 31.57383 31.57526 31.58007 31.59146</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.095993 -0.096157 -0.198271 -0.198198 -0.343631 -0.385738 -0.385792 -0.418616 -0.482102 -0.482300 0.303684 0.303849 0.227270 0.227102 -0.375833 -0.375752 -0.341301 -0.341408 -0.261354 -0.261372 -0.253998 -0.253974 -0.656065 -0.646386 -0.655979 -0.646464 0.145540 0.221947 0.175314 0.249311 0.249309 0.175376 0.222921 0.187411 0.227922 0.200282 0.200250 0.227977 0.277525 0.277540 0.234691 0.234704 0.224196 0.224199 0.219579 0.219574 0.224245 0.196925 0.244861 0.220807 0.253978 0.208725 0.224285 0.244822 0.196914 0.220744 0.208764 0.254143</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">N N N N C C C C 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="26">-0.095993 -0.096157 -0.198271 -0.198198 0.023855 0.038887 0.038893 -0.008284 -0.053899 -0.054073 0.303684 0.303849 0.227270 0.227102 -0.098308 -0.098212 -0.106610 -0.106704 -0.037158 -0.037173 -0.034419 -0.034400 0.009965 0.037124 0.010042 0.037187</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">3.54931885e-04 -1.45644122e+00 1.66195675e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.39404999e+02 -8.33507512e-03 2.95911225e+02 -6.91202909e-03 -7.16557727e+00 1.71797123e+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">-7.6318 -3.9709 -0.0007 -0.0004 0.0010 5.1377 18.7913 21.2088 27.0665</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">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|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="168">18.7739 21.2053 27.0570 49.5195 63.4030 67.6717 90.3931 92.5046 101.7026 119.2456 121.6237 145.1308 158.8980 166.1054 191.7602 198.8224 204.3773 221.3873 236.1578 266.8914 267.0307 289.5929 297.2733 307.6520 325.5434 332.6684 339.8238 347.8398 359.3214 379.7369 391.8366 438.1665 443.3466 470.5628 470.9901 498.4048 512.1017 512.5570 533.0928 555.1377 557.7815 583.3676 611.4849 637.8377 712.2064 716.1725 731.3226 736.1322 767.9169 768.3390 771.0757 794.8058 808.0649 842.4888 863.7104 863.8206 901.0209 917.5192 944.1137 944.6815 947.9026 948.6157 962.6765 975.9389 977.5000 994.1315 999.7725 1038.6927 1043.5041 1043.8168 1048.6175 1049.0424 1049.8819 1076.3694 1080.5171 1089.9207 1089.9835 1104.3964 1111.3131 1131.8252 1133.4991 1133.6674 1153.6751 1153.9182 1162.3109 1170.4248 1170.5530 1181.2141 1187.5033 1197.3784 1199.0374 1204.8814 1206.1255 1212.4050 1260.5045 1269.9775 1284.5163 1291.7879 1294.2694 1295.5446 1319.7981 1325.4407 1333.5795 1345.5388 1345.8105 1356.3968 1374.8103 1377.9080 1386.1527 1406.4619 1423.9192 1424.0067 1432.6073 1432.8421 1443.8617 1448.6097 1448.6609 1454.7596 1460.5788 1463.4990 1466.8641 1470.0914 1470.3901 1471.5374 1471.7391 1476.4876 1485.0684 1485.2816 1491.9122 1492.3004 1503.0172 1503.1156 1579.3167 1579.4163 1607.2955 1607.6804 2656.7964 2821.8795 2830.7240 2866.8956 2867.5140 2885.2961 2885.4872 2900.1381 2900.5285 2964.7237 2965.1818 3001.6361 3012.1492 3020.4894 3020.7424 3021.0582 3021.2673 3050.2519 3053.6582 3068.9389 3090.0679 3090.3507 3115.1613 3115.6215 3120.1248 3120.1514 3133.0021 3133.1057 3147.3140 3147.4121 3160.2159 3160.3348</array>
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                             units="nonsi:hartree">-1074.568530</scalar>
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.956</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.851</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.842</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.144</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.610</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.734</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.376</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.816</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.736</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.828</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.314</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.430</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.712267</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7259</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.5919 -146.9448 -159.9740</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0047 -0.0205 3.1638</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.9117 0.5587 -12.4704 -0.0047 -0.0205 3.1638</array>
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</module>
