<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235071</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</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="O"
                        id="a1"
                        x3="4.93051"
                        y3="1.1607"
                        z3="-0.0030"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.4749"
                        y3="0.41525"
                        z3="-0.42043"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.34703"
                        y3="-0.76997"
                        z3="0.17068"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.75915"
                        y3="-0.69605"
                        z3="-0.42579"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.93746"
                        y3="0.40485"
                        z3="0.13753"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.47281"
                        y3="0.62849"
                        z3="-0.00715"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.57321"
                        y3="-0.97099"
                        z3="-0.24379"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.22974"
                        y3="1.77014"
                        z3="-0.1860"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.69903"
                        y3="1.79289"
                        z3="-0.64474"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.32487"
                        y3="-2.11707"
                        z3="-0.14985"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.78511"
                        y3="-1.79308"
                        z3="-0.08809"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.89928"
                        y3="0.37485"
                        z3="-0.59528"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.77517"
                        y3="-2.14646"
                        z3="0.3459"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.76815"
                        y3="1.51498"
                        z3="-0.56368"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.15193"
                        y3="-1.14431"
                        z3="-0.40168"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.05436"
                        y3="-1.04449"
                        z3="0.17001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.94353"
                        y3="0.63725"
                        z3="1.65737"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.56763"
                        y3="0.82357"
                        z3="1.51277"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.26014"
                        y3="1.45134"
                        z3="-0.21011"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.86075"
                        y3="0.07117"
                        z3="-0.5076"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.53883"
                        y3="0.26024"
                        z3="-1.52582"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.39874"
                        y3="-0.65779"
                        z3="1.27985"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.64616"
                        y3="-0.68989"
                        z3="-1.54163"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.53093"
                        y3="-1.05657"
                        z3="-1.35944"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.18066"
                        y3="2.03308"
                        z3="0.88939"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.3232"
                        y3="2.56833"
                        z3="-0.71684"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.75318"
                        y3="1.73479"
                        z3="-1.74738"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.16455"
                        y3="2.75858"
                        z3="-0.37339"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.24731"
                        y3="-2.94012"
                        z3="0.31697"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.29557"
                        y3="-2.30903"
                        z3="-1.23913"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.62036"
                        y3="-2.70374"
                        z3="-0.6838"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.71902"
                        y3="-2.09578"
                        z3="0.96964"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.9729"
                        y3="0.68033"
                        z3="-1.66045"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.24816"
                        y3="-3.10471"
                        z3="0.06154"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.80229"
                        y3="-2.11328"
                        z3="1.4511"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.64667"
                        y3="1.42914"
                        z3="-1.65983"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.37107"
                        y3="2.51015"
                        z3="-0.29096"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.87723"
                        y3="-1.31626"
                        z3="0.40947"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.60448"
                        y3="-1.57985"
                        z3="-1.30638"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.14858"
                        y3="-0.9661"
                        z3="1.26952"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.47439"
                        y3="-2.03003"
                        z3="-0.1023"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.56616"
                        y3="1.63283"
                        z3="1.91113"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.95626"
                        y3="0.55486"
                        z3="2.0673"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.31806"
                        y3="-0.09671"
                        z3="2.17735"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.12166"
                        y3="1.73802"
                        z3="1.75427"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.5718"
                        y3="0.92086"
                        z3="1.96366"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.05966"
                        y3="-0.02155"
                        z3="2.00377"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.80824"
                        y3="2.22868"
                        z3="-0.77487"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.40118"
                        y3="1.69657"
                        z3="0.8604"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.91239"
                        y3="0.03639"
                        z3="-0.16798"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.88753"
                        y3="-0.09751"
                        z3="-1.60129"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.98432"
                        y3="1.01589"
                        z3="0.96153"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a52" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
               </bondArray>
               <formula concise="C19H32O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.20269999999988</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/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,19,16,13,10,11,15,8,14,9,7,3,4,2,12,5,6,1/rA:52OCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s2;s6s8;s3;s4;s1s6;s7s10;s5;s11s12;s7;s5;s6;s14;s16s19;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;/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-13946.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=000235071.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">000235071</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 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="52">15.9949146 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="52">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="52">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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">12 52 3 5 8 21 4 10 22 6 11 23 7 14 17 9 12 18 13 16 24 9 25 26 27 28 13 29 30 15 31 32 15 33 34 35 19 36 37 38 39 20 40 41 42 43 44 45 46 47 20 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4254 0.9768 1.5588 1.5654 1.5451 1.118 1.5347 1.5391 1.116 1.5617 1.5395 1.1216 1.5628 1.5537 1.5375 1.5366 1.5637 1.5353 1.5383 1.5396 1.1197 1.5394 1.1082 1.1066 1.1055 1.1059 1.533 1.1058 1.1065 1.5451 1.1006 1.1022 1.5521 1.1106 1.1058 1.106 1.5346 1.1062 1.1056 1.1016 1.1014 1.5343 1.1063 1.1054 1.0945 1.0957 1.0956 1.0961 1.0975 1.0943 1.5343 1.1062 1.1073 1.1057 1.1069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">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 A109 A110 A111 A112 A113 A114 A115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">12 3 3 3 5 5 8 2 2 2 4 4 10 3 3 3 6 6 11 2 2 2 7 7 14 4 4 4 9 9 12 5 5 5 13 13 16 2 2 2 9 9 25 6 6 6 8 8 27 3 3 3 13 13 29 4 4 4 15 15 31 1 1 1 6 6 15 7 7 7 10 10 34 5 5 5 19 19 36 11 11 11 12 12 38 7 7 7 20 20 40 5 5 5 42 42 43 6 6 6 45 45 46 14 14 14 20 20 48 16 16 16 19 19 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">52 5 8 21 8 21 21 4 10 22 10 22 22 6 11 23 11 23 23 7 14 17 14 17 17 9 12 18 12 18 18 13 16 24 16 24 24 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 15 31 32 31 32 32 6 15 33 15 33 33 10 34 35 34 35 35 19 36 37 36 37 37 12 38 39 38 39 39 20 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 20 48 49 48 49 49 19 50 51 50 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="115">111.6177 110.6366 111.6394 107.4374 112.1998 107.3402 107.3178 107.5278 110.8754 108.9588 111.2783 109.803 108.3722 110.9243 119.5779 107.1116 103.9473 107.9434 106.8155 107.394 109.5061 110.7941 107.5414 111.8788 109.6339 107.5389 100.281 113.6637 115.2289 110.2179 109.6711 111.6007 111.5791 107.1595 111.0738 107.6954 107.4853 113.7675 109.58 109.3814 109.1443 108.8619 105.7971 110.2295 110.4496 110.3613 110.0722 109.9723 105.6655 111.2501 109.734 110.2008 109.8007 109.8832 105.8294 104.2285 111.7851 111.4851 111.7143 111.2922 106.4523 114.4733 111.7162 101.4741 105.0902 112.1236 112.2147 110.6211 109.9803 110.329 109.7621 110.2291 105.8107 112.7164 109.4538 109.8633 109.3812 109.2476 105.9525 106.9945 111.5574 111.355 110.5966 110.5775 105.8184 110.6218 110.2224 109.9932 110.0374 109.8645 106.0006 111.4266 111.2307 111.4474 107.4779 107.6072 107.4427 110.8142 111.2201 111.9527 107.1075 108.5523 106.9847 111.9134 109.5696 109.7192 109.8262 109.6835 105.9534 111.2673 109.9595 109.7711 109.9418 109.7622 106.003</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="201">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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="201">52 52 52 5 5 5 8 8 8 21 21 21 3 3 3 8 8 8 21 21 21 3 3 3 5 5 5 21 21 21 2 2 2 10 10 10 22 22 22 2 2 2 4 4 4 22 22 22 3 3 3 11 11 11 23 23 23 3 3 3 6 6 6 23 23 23 2 2 2 14 14 14 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 7 7 7 14 14 14 4 4 4 12 12 12 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 9 9 9 12 12 12 5 5 5 16 16 16 24 24 24 5 5 5 13 13 13 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 1 6 6 6 33 33 33 5 5 5 36 36 36 37 37 37 7 7 7 40 40 40 41 41 41 14 14 14 48 48 48 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="201">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="201">12 12 12 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="201">6 15 33 4 10 22 4 10 22 4 10 22 7 14 17 7 14 17 7 14 17 9 25 26 9 25 26 9 25 26 6 11 23 6 11 23 6 11 23 13 29 30 13 29 30 13 29 30 9 12 18 9 12 18 9 12 18 15 31 32 15 31 32 15 31 32 13 16 24 13 16 24 13 16 24 19 36 37 19 36 37 19 36 37 42 43 44 42 43 44 42 43 44 8 27 28 8 27 28 8 27 28 1 15 33 1 15 33 1 15 33 45 46 47 45 46 47 45 46 47 10 34 35 10 34 35 10 34 35 20 40 41 20 40 41 20 40 41 6 27 28 6 27 28 6 27 28 7 34 35 7 34 35 7 34 35 12 38 39 12 38 39 12 38 39 11 38 39 11 38 39 11 38 39 20 48 49 20 48 49 20 48 49 19 50 51 19 50 51 19 50 51 16 50 51 16 50 51 16 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="201">57.8942 -61.3919 178.8656 179.7241 57.8702 -61.3186 -54.5601 -176.414 64.3971 62.8449 -59.009 -178.1979 -58.4171 -174.907 64.0403 176.1826 59.6927 -61.36 58.5222 -57.9678 -179.0205 51.6641 -70.8136 173.6282 176.5132 54.0355 -61.5226 -65.813 171.7093 56.1511 62.6045 -176.4833 -54.9644 -175.7928 -54.8806 66.6382 -55.81 65.1022 -173.3789 -55.695 -177.4063 66.4403 -175.3274 62.9614 -53.1921 63.846 -57.8652 -174.0187 -65.2266 174.0004 57.0636 165.0212 44.2482 -72.6885 51.8337 -68.9393 174.1239 -159.9109 79.2661 -39.7522 -35.5725 -156.3954 84.5863 78.4234 -42.3996 -161.4179 59.2954 -175.7815 -58.3761 177.0701 -58.0069 59.3985 -62.487 62.436 179.8414 172.3705 50.4048 -65.5413 55.9739 -65.9919 178.0621 -65.8769 172.1573 56.2113 64.4586 -175.635 -55.7593 -175.7341 -55.8278 64.0479 -56.5186 63.3878 -176.7365 58.0839 -63.7717 179.7553 168.9281 47.0726 -69.4004 -66.3163 171.8282 55.3552 -158.9243 -35.9828 86.1796 85.9862 -151.0722 -28.9099 -39.0538 83.8877 -153.9499 176.9983 -63.9763 55.6513 -62.204 56.8214 176.449 65.6774 -175.2972 -55.6696 -58.6702 179.9161 63.5652 176.1257 54.712 -61.6389 58.6783 -62.7353 -179.0862 59.0108 -62.911 -179.4381 -175.7729 62.3052 -54.2218 -58.1977 179.8804 63.3534 -53.4611 68.6177 -175.3631 69.256 -168.6652 -52.646 -175.7123 -53.6335 62.3857 55.8124 177.3548 -66.4815 177.4848 -60.9728 55.191 -66.5067 55.0357 171.1994 12.4732 133.5549 -108.465 133.3434 -105.5749 12.4052 -107.8152 13.2665 131.2466 139.8379 18.1492 -98.7316 15.1412 -106.5475 136.5716 -106.9621 131.3492 14.4683 -55.0668 -177.1396 66.929 66.9399 -55.1329 -171.0643 -177.5015 60.4257 -55.5057 -55.408 -177.463 66.2913 66.6225 -55.4326 -171.6782 -177.0349 60.91 -55.3356 53.4864 175.5517 -68.2181 175.4121 -62.5226 53.7076 -68.5299 53.5354 169.7656</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="201">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 17020 NPrTT= 83952 LenC2= 15613 LenP2D= 50241.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 264 RedAO= T EigKep= 7.24D-04 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 312</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00146 0.00218 0.00270 0.00436 0.00459 0.00473 0.00506 0.00532 0.00603 0.00674 0.00785 0.01320 0.01384 0.01678 0.01797 0.02198 0.02273 0.02629 0.02783 0.03450 0.03528 0.03656 0.03733 0.03815 0.03861 0.04061 0.04169 0.04243 0.04445 0.04471 0.04598 0.04699 0.04717 0.04752 0.04791 0.04802 0.04857 0.04871 0.04937 0.05056 0.05154 0.05239 0.05278 0.05308 0.05437 0.05451 0.05459 0.05509 0.05549 0.05599 0.05671 0.05688 0.05820 0.06157 0.06880 0.06917 0.07075 0.07171 0.07297 0.07387 0.07661 0.08040 0.08067 0.08085 0.08101 0.08183 0.08238 0.08254 0.08430 0.08484 0.08836 0.10058 0.10431 0.11144 0.11341 0.11930 0.12104 0.12757 0.13140 0.13953 0.14144 0.15255 0.15634 0.15927 0.16001 0.16007 0.16073 0.16107 0.16129 0.16474 0.17091 0.18139 0.18751 0.19438 0.19965 0.21258 0.21465 0.21836 0.24719 0.26231 0.26357 0.26692 0.26828 0.27288 0.27413 0.27735 0.27915 0.28026 0.28247 0.28383 0.28475 0.28590 0.28679 0.28826 0.28912 0.29549 0.30611 0.31508 0.31685 0.31805 0.32412 0.32544 0.32856 0.32907 0.32932 0.32950 0.32986 0.32999 0.33011 0.33035 0.33042 0.33051 0.33060 0.33062 0.33081 0.33091 0.33149 0.33380 0.33451 0.33539 0.33556 0.33931 0.34033 0.34104 0.34252 0.34342 0.34535 0.34977 0.39714 0.51865</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.49540557D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00091410 0.00000072</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000084 0.00000058</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="371">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 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 A109 A110 A111 A112 A113 A114 A115 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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201</array>
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                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000074 0.000017 0.007367 0.000914</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">-4.732624e-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">12 52 3 5 8 21 4 10 22 6 11 23 7 14 17 9 12 18 13 16 24 9 25 26 27 28 13 29 30 15 31 32 15 33 34 35 19 36 37 38 39 20 40 41 42 43 44 45 46 47 20 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4688 0.991 1.5681 1.5793 1.5573 1.117 1.5426 1.5483 1.1108 1.5586 1.5529 1.1161 1.575 1.5631 1.5546 1.5447 1.5617 1.5515 1.5453 1.5479 1.1161 1.5537 1.1073 1.1061 1.1108 1.1077 1.5442 1.1077 1.1117 1.5663 1.104 1.107 1.567 1.1057 1.1089 1.1091 1.5479 1.1115 1.1071 1.1079 1.1036 1.5465 1.1093 1.109 1.1053 1.1034 1.1038 1.1062 1.1022 1.1065 1.5465 1.108 1.1084 1.1076 1.1103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">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 A109 A110 A111 A112 A113 A114 A115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">12 3 3 3 5 5 8 2 2 2 4 4 10 3 3 3 6 6 11 2 2 2 7 7 14 4 4 4 9 9 12 5 5 5 13 13 16 2 2 2 9 9 25 6 6 6 8 8 27 3 3 3 13 13 29 4 4 4 15 15 31 1 1 1 6 6 15 7 7 7 10 10 34 5 5 5 19 19 36 11 11 11 12 12 38 7 7 7 20 20 40 5 5 5 42 42 43 6 6 6 45 45 46 14 14 14 20 20 48 16 16 16 19 19 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">52 5 8 21 8 21 21 4 10 22 10 22 22 6 11 23 11 23 23 7 14 17 14 17 17 9 12 18 12 18 18 13 16 24 16 24 24 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 15 31 32 31 32 32 6 15 33 15 33 33 10 34 35 34 35 35 19 36 37 36 37 37 12 38 39 38 39 39 20 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 20 48 49 48 49 49 19 50 51 50 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="115">108.4366 112.466 111.8533 105.6491 113.9393 105.6751 106.5093 108.6878 111.0588 109.1655 111.5866 108.5599 107.7225 113.6455 119.6034 106.1091 104.2449 105.6758 106.6082 107.301 109.8267 111.0287 107.4201 111.9174 109.2598 108.0808 99.5658 113.6406 115.6056 110.569 109.0707 112.1785 112.8222 105.5799 112.6369 106.6354 106.3449 113.3706 109.9474 109.5355 109.106 108.4282 106.1919 111.1149 108.8441 110.8472 109.0945 110.0302 106.7901 112.2823 109.7779 108.7287 110.2418 108.9672 106.6683 103.8859 112.1325 110.6826 112.0449 111.1895 106.983 115.9333 113.817 102.8658 104.5168 109.0468 110.7002 111.1097 109.3416 110.0656 109.8953 109.999 106.3129 113.8089 108.4196 109.9897 108.7888 108.9211 106.6616 106.1246 111.3267 112.3429 109.6851 110.8687 106.5345 111.3648 110.2867 109.0133 109.8741 109.9679 106.1983 110.6765 111.6271 112.3504 107.1116 107.66 107.1625 109.7619 112.0682 112.3913 107.1843 108.198 107.0162 111.7727 109.3985 109.8434 110.0232 109.3861 106.2656 111.2593 110.5323 108.8347 110.3168 108.9903 106.7792</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-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 =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="200">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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="200">52 52 52 5 5 5 8 8 8 21 21 21 3 3 3 8 8 8 21 21 21 3 3 3 5 5 5 21 21 21 2 2 2 10 10 10 22 22 22 2 2 2 4 4 4 22 22 22 3 3 3 11 11 11 23 23 23 3 3 3 6 6 6 23 23 23 2 2 2 14 14 14 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 7 7 7 14 14 14 4 4 4 12 12 12 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 9 9 9 12 12 12 5 5 5 16 16 16 24 24 24 5 5 5 13 13 13 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 1 6 6 6 33 33 33 5 5 5 36 36 36 37 37 37 7 7 7 40 40 40 41 41 41 14 14 14 48 48 48 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="200">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="200">12 12 12 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="200">6 15 33 4 10 22 4 10 22 4 10 22 7 14 17 7 14 17 7 14 17 9 25 26 9 25 26 9 25 26 6 11 23 6 11 23 6 11 23 13 29 30 13 29 30 13 29 30 9 12 18 9 12 18 9 12 18 15 31 32 15 31 32 15 31 32 13 16 24 13 16 24 13 16 24 19 36 37 19 36 37 19 36 37 42 43 44 42 43 44 42 43 44 8 27 28 8 27 28 8 27 28 1 15 33 1 15 33 1 15 33 45 46 47 45 46 47 45 46 47 10 34 35 10 34 35 10 34 35 20 40 41 20 40 41 20 40 41 6 27 28 6 27 28 6 27 28 7 34 35 7 34 35 7 34 35 12 38 39 12 38 39 12 38 39 11 38 39 11 38 39 11 38 39 20 48 49 20 48 49 20 48 49 19 50 51 19 50 51 19 50 51 16 50 51 16 50 51 16 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="200">70.1568 -51.1305 -170.9423 178.2145 55.0929 -63.5376 -52.0733 -175.1948 66.1746 63.4136 -59.7079 -178.3385 -56.4303 -172.8937 66.1581 174.9389 58.4755 -62.4727 58.3548 -58.1087 -179.0569 51.7787 -70.6439 173.0257 -179.28 58.2974 -58.033 -63.1819 174.3955 58.0651 58.366 -177.7366 -57.3215 -178.8302 -54.9327 65.4823 -60.264 63.6334 -175.9515 -52.9006 -175.9041 67.7514 -174.3392 62.6574 -53.6871 66.5959 -56.4075 -172.752 -60.8061 178.126 62.3112 167.3172 46.2493 -69.5656 55.1365 -65.9314 178.2537 -162.077 76.7293 -42.6501 -33.7489 -154.9425 85.6781 77.7587 -43.435 -162.8144 57.9244 -173.5772 -57.8362 175.9625 -55.539 60.2019 -64.1112 64.3872 -179.8718 170.9167 49.7187 -66.5589 54.5282 -66.6698 177.0526 -67.0753 171.7267 55.4491 66.7896 -174.0053 -53.5924 -173.3353 -54.1302 66.2827 -54.492 64.7131 -174.874 56.257 -63.8969 178.9368 166.7635 46.6095 -70.5567 -68.7072 171.1388 53.9726 -166.9292 -40.7894 77.6141 77.6176 -156.2426 -37.8391 -47.6853 78.4545 -163.1421 179.8423 -61.1841 59.3833 -58.4139 60.5596 -178.873 69.7663 -171.2602 -50.6928 -58.0328 -179.5069 64.0612 173.3713 51.8972 -64.5346 57.087 -64.3871 179.1811 57.1653 -65.0962 178.6755 -174.575 63.1636 -53.0647 -58.1172 179.6214 63.3931 -54.171 65.8344 -177.3212 68.7173 -171.2774 -54.4329 -176.0382 -56.0328 60.8117 54.5185 175.668 -67.6143 177.2604 -61.59 55.1277 -65.9959 55.1537 171.8714 7.621 126.915 -113.6934 128.8733 -111.8326 7.5589 -111.4597 7.8344 127.2259 148.4831 28.1183 -89.2602 21.0314 -99.3334 143.2881 -96.2402 143.395 26.0164 -54.9536 -177.0632 66.6562 66.0383 -56.0712 -172.3518 -178.0633 59.8271 -56.4534 -54.3164 -177.2421 65.7919 68.1828 -54.7429 -171.7089 -175.2695 61.8048 -55.1612 52.9946 176.0441 -67.0216 174.745 -62.2056 54.7288 -68.8787 54.1707</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="200">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.930506"
                                 y3="1.160703"
                                 z3="-0.002999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.474897"
                                 y3="0.415246"
                                 z3="-0.420426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.347027"
                                 y3="-0.769972"
                                 z3="0.170681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.759151"
                                 y3="-0.69605"
                                 z3="-0.42579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.937462"
                                 y3="0.404849"
                                 z3="0.137527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.472805"
                                 y3="0.628485"
                                 z3="-0.00715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.573205"
                                 y3="-0.970987"
                                 z3="-0.243794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.229736"
                                 y3="1.770139"
                                 z3="-0.185998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.699028"
                                 y3="1.792886"
                                 z3="-0.644744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.324872"
                                 y3="-2.117066"
                                 z3="-0.149849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.785105"
                                 y3="-1.793081"
                                 z3="-0.088087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.899279"
                                 y3="0.374846"
                                 z3="-0.595282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.775166"
                                 y3="-2.146455"
                                 z3="0.345899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.768147"
                                 y3="1.514979"
                                 z3="-0.563682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.151932"
                                 y3="-1.144305"
                                 z3="-0.401675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.054356"
                                 y3="-1.044489"
                                 z3="0.17001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.94353"
                                 y3="0.637246"
                                 z3="1.657368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.567627"
                                 y3="0.823574"
                                 z3="1.512767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.260137"
                                 y3="1.451341"
                                 z3="-0.210105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.860749"
                                 y3="0.071171"
                                 z3="-0.507603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.538834"
                                 y3="0.260237"
                                 z3="-1.525823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.398741"
                                 y3="-0.657786"
                                 z3="1.279848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.646156"
                                 y3="-0.68989"
                                 z3="-1.541627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.530932"
                                 y3="-1.056571"
                                 z3="-1.359437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.180664"
                                 y3="2.033083"
                                 z3="0.889387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.323196"
                                 y3="2.568333"
                                 z3="-0.716838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.753175"
                                 y3="1.734792"
                                 z3="-1.747377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.164549"
                                 y3="2.75858"
                                 z3="-0.373387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.247309"
                                 y3="-2.94012"
                                 z3="0.316972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.295566"
                                 y3="-2.309029"
                                 z3="-1.23913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.620363"
                                 y3="-2.70374"
                                 z3="-0.6838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.719019"
                                 y3="-2.095784"
                                 z3="0.969641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.972897"
                                 y3="0.680333"
                                 z3="-1.660453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.248155"
                                 y3="-3.104706"
                                 z3="0.061541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.802291"
                                 y3="-2.113277"
                                 z3="1.451104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.646669"
                                 y3="1.429135"
                                 z3="-1.659832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.371074"
                                 y3="2.510152"
                                 z3="-0.290956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.877229"
                                 y3="-1.316256"
                                 z3="0.409468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.604476"
                                 y3="-1.579846"
                                 z3="-1.306383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.148579"
                                 y3="-0.966096"
                                 z3="1.269524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.474386"
                                 y3="-2.03003"
                                 z3="-0.1023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.566162"
                                 y3="1.632827"
                                 z3="1.911132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.956264"
                                 y3="0.554858"
                                 z3="2.0673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.318055"
                                 y3="-0.09671"
                                 z3="2.177346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.121664"
                                 y3="1.738018"
                                 z3="1.754272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.571797"
                                 y3="0.920859"
                                 z3="1.963663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.059665"
                                 y3="-0.02155"
                                 z3="2.003774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.808238"
                                 y3="2.228677"
                                 z3="-0.77487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.401184"
                                 y3="1.696574"
                                 z3="0.860404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.912388"
                                 y3="0.036387"
                                 z3="-0.167976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.887527"
                                 y3="-0.097505"
                                 z3="-1.601288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.984319"
                                 y3="1.015892"
                                 z3="0.961533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a52" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                        </bondArray>
                        <formula concise="C19H32O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.20269999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,19,16,13,10,11,15,8,14,9,7,3,4,2,12,5,6,1/rA:52OCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s2;s6s8;s3;s4;s1s6;s7s10;s5;s11s12;s7;s5;s6;s14;s16s19;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8219829 0.1976626 0.1751315</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.88728 -9.88638 -9.88565 -9.88177 -9.88165 -9.88041 -9.88030 -9.88003 -9.87914 -9.87894 -9.87881 -9.87820 -9.87784 -9.87754 -9.87059 -0.92931 -0.78388 -0.76266 -0.71966 -0.70892 -0.68580 -0.67186 -0.65164 -0.63528 -0.61104 -0.60732 -0.60396 -0.55236 -0.54122 -0.53504 -0.51551 -0.49773 -0.49004 -0.47714 -0.46175 -0.44093 -0.42685 -0.41495 -0.40800 -0.40187 -0.39434 -0.38696 -0.38320 -0.37211 -0.36576 -0.35938 -0.35603 -0.34836 -0.34509 -0.34353 -0.33698 -0.33381 -0.32537 -0.31724 -0.30848 -0.30152 -0.29496 -0.29292 -0.29213 -0.28718 -0.28393 -0.27968 -0.27689 -0.27140 -0.26671 -0.25933 -0.25784 -0.25455 -0.24749 -0.22337 -0.22237 -0.19806</array>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 x3="2.743811"
                                 y3="0.836491"
                                 z3="1.511543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.324766"
                                 y3="1.460378"
                                 z3="-0.255455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.902047"
                                 y3="0.074653"
                                 z3="-0.627052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.543272"
                                 y3="0.291064"
                                 z3="-1.418792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.415534"
                                 y3="-0.708136"
                                 z3="1.335726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.653487"
                                 y3="-0.693383"
                                 z3="-1.465033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.497844"
                                 y3="-1.013805"
                                 z3="-1.340971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.239917"
                                 y3="2.03983"
                                 z3="1.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.316308"
                                 y3="2.602153"
                                 z3="-0.583269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.696295"
                                 y3="1.710823"
                                 z3="-1.708231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.184344"
                                 y3="2.773026"
                                 z3="-0.364594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.232578"
                                 y3="-2.958956"
                                 z3="0.336116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.291967"
                                 y3="-2.270458"
                                 z3="-1.219621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.620367"
                                 y3="-2.731752"
                                 z3="-0.601617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.7508"
                                 y3="-2.083833"
                                 z3="1.048079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.786576"
                                 y3="0.497626"
                                 z3="-1.78633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.279972"
                                 y3="-3.112285"
                                 z3="0.001368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.863357"
                                 y3="-2.167915"
                                 z3="1.445381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.621418"
                                 y3="1.460375"
                                 z3="-1.611294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.43225"
                                 y3="2.532134"
                                 z3="-0.203273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.890117"
                                 y3="-1.22792"
                                 z3="0.478333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.677015"
                                 y3="-1.656186"
                                 z3="-1.228311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.298267"
                                 y3="-1.031729"
                                 z3="1.161787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.494379"
                                 y3="-2.047932"
                                 z3="-0.278867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.718651"
                                 y3="1.649398"
                                 z3="2.001637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.0773"
                                 y3="0.510451"
                                 z3="2.117777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.412236"
                                 y3="-0.083989"
                                 z3="2.287541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.276151"
                                 y3="1.790771"
                                 z3="1.683758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.794285"
                                 y3="0.88811"
                                 z3="2.068873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.340527"
                                 y3="0.021523"
                                 z3="1.963273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.837729"
                                 y3="2.252952"
                                 z3="-0.835346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.534283"
                                 y3="1.671951"
                                 z3="0.812223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.976957"
                                 y3="0.022929"
                                 z3="-0.364804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.833467"
                                 y3="-0.062232"
                                 z3="-1.726725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.249351"
                                 y3="1.076188"
                                 z3="0.598499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a52" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                        </bondArray>
                        <formula concise="C19H32O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.20269999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,19,16,13,10,11,15,8,14,9,7,3,4,2,12,5,6,1/rA:52OCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s2;s6s8;s3;s4;s1s6;s7s10;s5;s11s12;s7;s5;s6;s14;s16s19;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8024177 0.1920818 0.1704414</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= 254 254 254 255 256 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 17020 NPrTT= 83952 LenC2= 15541 LenP2D= 49908.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 264 RedAO= T EigKep= 7.87D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 257 257 257 257 257 MxSgAt= 52 MxSgA2= 52.</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">-816.801922106664</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.936478017505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134555910842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.308452162534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.371974145029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.311688332617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003236170083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.315830180097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004141847480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.315930504867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100324770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.315953292138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022787271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.316049778309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096486171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.316055873113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006094804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.316055593397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000279716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.316056109035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000515638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.316056113097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.316056113610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.316056113576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.316056113684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</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">-817.316056114</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.134631601333e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.444734499844e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.040908032412e+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=      230910 IEndB=      230910 NGot=   402653184 MDV=   402508875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402508875 LenY=   402438738</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">-6.13113557e-01 -4.38271878e-01 3.27439802e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 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">0.022236735 0.023680340 -0.002674319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001521881 0.000507599 0.004937829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001892949 -0.003049828 -0.007598709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000901145 0.003799418 0.005632739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000502996 0.002070393 -0.010980197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000460459 -0.003281768 -0.017699421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003306581 -0.005240544 0.004161265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002644857 0.006772006 -0.001023350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003503501 0.005932650 0.001480067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002323880 -0.004208626 0.005957879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003139160 -0.007462844 -0.000683040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006379197 -0.003005275 -0.002411891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000485281 -0.004024193 -0.003743676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001396395 0.003634469 0.001928573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002363689 -0.007196378 -0.004683231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001862987 -0.001863808 -0.003206293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001973019 -0.002425771 0.001858605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003294773 -0.002118561 0.000364994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003999356 0.006437870 -0.000643893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008485929 -0.000742933 0.001223626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000213100 -0.001171799 0.002219583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001562439 -0.002267314 -0.005629248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001014729 0.002600075 0.004438743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000290143 0.000756580 0.003201232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000346392 0.000465193 -0.001675890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000767676 0.000041244 -0.000104691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000135762 -0.002932479 -0.002528511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000315550 0.002140989 0.001037356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001512992 -0.000937967 0.000925180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000485289 0.001751974 -0.003032963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000938377 -0.002648477 -0.000791640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001145160 0.000205762 0.003331322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006370825 -0.003861260 0.002040020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001969759 -0.001138069 -0.001047275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000075726 0.000526563 0.001443565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000349418 -0.001985822 -0.002872315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000515833 0.001038419 0.000837369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002364736 0.001450922 0.002334471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001120416 -0.000620266 -0.001862643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000119364 -0.000133085 0.000950222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000264564 -0.002262968 -0.000919112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001094083 0.005992437 0.001290098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003325183 0.000237923 0.003200356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001604870 -0.002444554 0.004285914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002673703 0.005737697 0.000783467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000880429 0.000605791 0.002698034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003919747 -0.005990473 0.004584362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000709021 0.001151983 -0.000505306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000508016 -0.000192147 0.000527091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001995111 0.000453311 0.000290395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001686594 -0.000455634 -0.001827730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000141277 -0.004328764 0.010180989</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023680340</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004311796</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">-817.324508664650</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324535302648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026637998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324535326677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324535404252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324535414279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324535415326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324535415317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324535415353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-817.324535415</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">8.128152292964e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.406319571796e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.022102023242e+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=      230910 IEndB=      230910 NGot=   402653184 MDV=   402508875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402508875 LenY=   402438738</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="264">-18.749000 -9.936861 -9.900523 -9.898241 -9.890379 -9.890066 -9.889966 -9.889485 -9.887720 -9.887482 -9.883252 -9.882968 -9.882710 -9.881499 -9.881195 -9.881088 -9.881019 -9.880856 -9.880359 -9.873417 -0.916898 -0.779199 -0.758770 -0.716651 -0.704573 -0.681553 -0.670062 -0.647716 -0.632341 -0.608151 -0.605575 -0.601944 -0.552627 -0.539304 -0.534405 -0.512143 -0.497839 -0.488617 -0.474715 -0.459916 -0.435385 -0.422512 -0.412518 -0.404688 -0.397990 -0.393407 -0.384370 -0.381504 -0.370743 -0.364539 -0.356957 -0.354299 -0.347191 -0.344044 -0.341249 -0.336138 -0.330802 -0.324747 -0.316856 -0.306139 -0.301463 -0.294699 -0.292854 -0.290642 -0.287069 -0.282824 -0.281812 -0.274290 -0.270792 -0.267212 -0.260599 -0.257593 -0.255063 -0.250457 -0.228357 -0.224683 -0.201994 0.044170 0.073246 0.076294 0.082075 0.083267 0.092163 0.095279 0.101411 0.104006 0.111216 0.117138 0.118732 0.122457 0.124881 0.128942 0.131398 0.137576 0.139459 0.143476 0.147631 0.152062 0.153416 0.158565 0.162360 0.168022 0.173992 0.176151 0.179042 0.181516 0.184424 0.188067 0.193752 0.196866 0.200288 0.205586 0.207626 0.210371 0.212977 0.217201 0.222520 0.226979 0.229754 0.231568 0.238776 0.243585 0.247138 0.249574 0.253254 0.258906 0.267448 0.268307 0.280779 0.291062 0.293112 0.300220 0.305304 0.307509 0.317436 0.321716 0.324565 0.337509 0.344964 0.349695 0.352723 0.356510 0.369548 0.375320 0.378281 0.382383 0.383004 0.392106 0.399131 0.412689 0.421671 0.425172 0.427396 0.437653 0.448838 0.450125 0.455359 0.466554 0.467929 0.480154 0.480913 0.485941 0.502864 0.506718 0.516512 0.521388 0.530965 0.544207 0.546887 0.553759 0.568333 0.573178 0.581173 0.591208 0.604267 0.608782 0.609747 0.624075 0.651012 0.659013 0.689584 0.710787 0.741785 0.756011 0.789840 0.796648 0.819186 0.835687 0.847908 0.866084 0.874913 0.898582 0.903949 0.920496 0.933042 0.941272 0.950092 0.977331 0.980465 0.983082 0.995758 1.011807 1.017569 1.029787 1.034584 1.050863 1.054989 1.079326 1.087162 1.092345 1.100262 1.107394 1.109148 1.117001 1.130217 1.132497 1.141956 1.153415 1.165914 1.171844 1.184012 1.191237 1.201225 1.204886 1.207182 1.232989 1.240737 1.255119 1.269154 1.286782 1.302908 1.314160 1.341107 1.358837 1.395433 1.446932 1.453247 1.467009 1.503806 1.532626 1.558035 1.657093 1.684034 1.802814 22.437639 22.529339 22.590889 22.606113 22.607856 22.620627 22.633401 22.644260 22.667573 22.679799 22.685791 22.695699 22.713088 22.713851 22.719866 22.736785 22.758479 22.779691 22.802077 41.562432</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="264">29.117863 15.959356 15.959353 15.957869 15.957389 15.956544 15.957970 15.956853 15.957416 15.957877 15.958505 15.957789 15.957076 15.957116 15.956832 15.956706 15.955895 15.957231 15.956924 15.955515 2.518501 1.291697 1.311089 1.344497 1.331723 1.386375 1.434419 1.422538 1.442954 1.346012 1.512979 1.371079 1.419851 1.332514 1.344124 1.454017 1.341503 1.336355 1.111442 1.169150 1.174225 0.972577 1.024589 1.018071 1.107431 1.022562 1.070824 1.019545 1.251853 1.056394 1.150112 1.108281 1.217252 1.182223 1.124360 1.114352 1.100669 1.178130 1.200734 1.265833 1.191039 1.255575 1.291703 1.235602 1.335260 1.335324 1.359962 1.317791 1.198879 1.254416 1.609101 1.246688 1.218092 1.482864 1.586348 1.481741 2.116309 1.358850 1.113317 1.235000 1.069779 1.150004 1.155256 1.037398 1.035666 1.183433 1.051517 1.141700 1.035099 1.044660 1.286879 1.189336 1.166825 1.099565 1.245497 1.097865 1.157567 1.357944 1.078292 1.086873 1.349553 1.352438 1.325714 1.399817 1.258807 1.253056 1.394659 1.189450 1.371580 1.359532 1.345884 1.070994 1.299049 1.426443 1.314992 1.327366 1.436739 1.421615 1.173689 1.450775 1.504315 1.315632 1.437658 1.449498 1.406081 1.500742 1.298434 1.485079 1.610565 1.566261 1.678398 1.403119 1.566214 1.554714 1.751710 1.359153 1.493216 1.589934 1.795407 1.660830 1.795417 1.946527 2.073911 1.863562 1.754632 2.124965 1.932135 2.080799 2.104293 2.136537 2.147685 2.332841 2.168111 2.060955 2.415903 2.445567 2.186672 2.033770 1.842669 1.833944 2.565727 2.386353 1.721507 2.062646 2.175439 2.314653 2.136884 2.105879 1.941149 2.095064 2.141560 1.867550 2.019348 1.956154 2.102155 2.062283 1.984213 2.101296 2.074157 2.178458 2.010342 2.183822 2.254205 1.805270 2.124230 2.282608 2.076857 2.246373 2.264099 2.984763 2.851191 2.744821 3.033640 2.773321 2.676038 2.954046 2.883645 3.078263 2.894816 2.982119 3.024605 2.949736 2.989360 3.075982 3.036385 2.805674 2.736398 2.967018 2.811602 2.891782 2.681223 2.707545 2.864155 2.797428 2.790635 2.640056 2.751000 2.750119 2.760119 2.700299 2.729674 2.801572 2.768106 2.750693 2.847883 2.645396 2.812550 2.736694 2.764545 2.771242 2.755612 2.817966 2.920364 2.868764 2.940528 2.842469 2.968575 3.108318 3.140058 3.122599 3.114790 3.359914 3.331761 4.911437 57.421592 57.419516 57.416587 57.411435 57.407766 57.414022 57.405827 57.400970 57.404637 57.394751 57.389831 57.376945 57.377911 57.380472 57.390558 57.389126 57.400695 57.395343 57.402981 105.845009</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.128152292964D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6635.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T23:05:03.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="264">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="264">1.13226 0.85952 0.94206 0.89048 1.18620 1.25458 1.03134 0.42141 0.47626 0.23261 1.17434 0.81391 0.71644 0.61793 0.86480 0.86073 0.88387 0.01295 0.05043 0.16551 1.17429 0.81392 0.71803 0.58345 0.87001 0.86551 0.89300 0.01853 0.03901 0.09443 1.17433 0.81391 0.71481 0.63940 0.87730 0.85261 0.88850 0.04691 0.03766 0.12785 1.17435 0.81384 0.71411 0.57162 0.86303 0.86217 0.85221 -0.03504 -0.06995 -0.20277 1.17434 0.81388 0.72104 0.49851 0.86446 0.87184 0.84957 -0.07162 -0.01851 -0.14626 1.17432 0.81401 0.71950 0.57240 0.86717 0.86294 0.88768 -0.01310 0.01284 0.13761 1.17424 0.81410 0.71675 0.66354 0.87258 0.88754 0.91189 0.10354 0.17942 0.22548 1.17427 0.81409 0.71989 0.66061 0.86852 0.89914 0.90120 0.10627 0.17890 0.22258 1.17426 0.81411 0.71947 0.65655 0.87785 0.88773 0.90452 0.09343 0.17306 0.22632 1.17426 0.81416 0.72013 0.64263 0.85474 0.90244 0.91623 0.08348 0.18345 0.27630 1.17446 0.81393 0.73931 0.58509 0.80498 0.83969 0.89813 0.06417 0.08521 0.23572 1.17426 0.81411 0.71844 0.65936 0.87411 0.89351 0.90344 0.10618 0.16874 0.19381 1.17428 0.81410 0.72066 0.65810 0.87114 0.89730 0.89824 0.07250 0.19154 0.23418 1.17428 0.81414 0.72289 0.61772 0.88588 0.86393 0.91801 0.13876 0.10699 0.23201 1.17427 0.81414 0.72026 0.64742 0.87219 0.89548 0.90197 0.11254 0.15692 0.19031 1.17418 0.81418 0.71915 0.74595 0.92809 0.92428 0.88267 0.26265 0.26049 0.17160 1.17418 0.81423 0.71915 0.73936 0.92917 0.92420 0.88211 0.30758 0.25083 0.15937 1.17427 0.81420 0.72061 0.63335 0.87129 0.88279 0.91230 0.09461 0.12289 0.20677 1.17428 0.81422 0.72288 0.61748 0.89942 0.86148 0.90195 0.16470 0.06342 0.19292 0.51416 0.26856 0.51773 0.24477 0.51372 0.26599 0.51377 0.28789 0.51803 0.26544 0.51759 0.26106 0.51608 0.27495 0.51525 0.26784 0.51805 0.26717 0.51598 0.27596 0.51861 0.26290 0.51826 0.25875 0.51898 0.22866 0.51604 0.28882 0.51663 0.27624 0.51644 0.27526 0.51811 0.26863 0.51499 0.27027 0.51676 0.25891 0.51651 0.28462 0.51622 0.28943 0.51680 0.25882 0.51707 0.25650 0.51789 0.26002 0.51380 0.25458 0.51580 0.23644 0.51733 0.25189 0.51595 0.28860 0.51648 0.27762 0.51669 0.28139 0.51515 0.29053 0.49540 0.17021</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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">O 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="52">-0.426727 -0.160917 -0.070174 -0.173274 0.456432 0.442755 -0.035381 -0.549073 -0.545474 -0.527300 -0.567804 -0.240692 -0.505954 -0.532030 -0.474610 -0.485511 -0.883244 -0.900192 -0.433076 -0.412771 0.217277 0.237510 0.220294 0.198347 0.216523 0.221345 0.208969 0.216911 0.214779 0.208058 0.218498 0.222992 0.252357 0.195137 0.207123 0.208296 0.213261 0.214733 0.224328 0.198876 0.194356 0.224380 0.226435 0.222093 0.231615 0.247767 0.230777 0.195449 0.205891 0.201921 0.194322 0.334394</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                  <atom elementType="H"
                        id="a23"
                        x3="1.65348743"
                        y3="-0.69338342"
                        z3="-1.46503292"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.49784449"
                        y3="-1.01380544"
                        z3="-1.34097061"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.23991722"
                        y3="2.03983015"
                        z3="1.0001048"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.31630812"
                        y3="2.60215273"
                        z3="-0.58326921"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.69629538"
                        y3="1.71082269"
                        z3="-1.70823086"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.18434417"
                        y3="2.77302645"
                        z3="-0.36459419"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.23257786"
                        y3="-2.95895614"
                        z3="0.33611602"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.29196656"
                        y3="-2.27045779"
                        z3="-1.21962062"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.62036692"
                        y3="-2.73175194"
                        z3="-0.60161693"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.75080039"
                        y3="-2.08383338"
                        z3="1.04807878"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.78657598"
                        y3="0.49762629"
                        z3="-1.78632971"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.27997174"
                        y3="-3.11228472"
                        z3="0.00136775"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.86335709"
                        y3="-2.16791517"
                        z3="1.44538077"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.62141812"
                        y3="1.46037543"
                        z3="-1.61129399"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.43224955"
                        y3="2.53213382"
                        z3="-0.20327253"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.89011708"
                        y3="-1.22791966"
                        z3="0.47833347"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.67701465"
                        y3="-1.65618636"
                        z3="-1.22831101"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.29826702"
                        y3="-1.03172871"
                        z3="1.16178651"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.49437877"
                        y3="-2.04793212"
                        z3="-0.27886671"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.718651"
                        y3="1.64939846"
                        z3="2.00163656"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.07730006"
                        y3="0.51045141"
                        z3="2.11777721"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.4122359"
                        y3="-0.08398949"
                        z3="2.28754121"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.27615086"
                        y3="1.79077055"
                        z3="1.68375819"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.79428507"
                        y3="0.88810965"
                        z3="2.0688727"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.3405266"
                        y3="0.02152334"
                        z3="1.96327334"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.83772867"
                        y3="2.25295184"
                        z3="-0.83534578"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.5342827"
                        y3="1.67195079"
                        z3="0.81222347"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.97695745"
                        y3="0.02292851"
                        z3="-0.36480442"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.83346703"
                        y3="-0.06223194"
                        z3="-1.72672538"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.24935052"
                        y3="1.07618793"
                        z3="0.59849881"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a52" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.20269999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,19,16,13,10,11,15,8,14,9,7,3,4,2,12,5,6,1/rA:52OCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s2;s6s8;s3;s4;s1s6;s7s10;s5;s11s12;s7;s5;s6;s14;s16s19;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235071</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H32O)]</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="O"
                        id="a1"
                        x3="4.9870"
                        y3="1.25377"
                        z3="-0.34051"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.48677"
                        y3="0.43458"
                        z3="-0.31253"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.34827"
                        y3="-0.7772"
                        z3="0.22911"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.77355"
                        y3="-0.69597"
                        z3="-0.35546"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.98134"
                        y3="0.41356"
                        z3="0.19736"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5166"
                        y3="0.6296"
                        z3="-0.00921"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.6029"
                        y3="-0.96885"
                        z3="-0.23074"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.2416"
                        y3="1.79109"
                        z3="-0.07889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.70486"
                        y3="1.80294"
                        z3="-0.60125"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.33415"
                        y3="-2.1228"
                        z3="-0.11853"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.80362"
                        y3="-1.80947"
                        z3="-0.02308"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.88976"
                        y3="0.34444"
                        z3="-0.69614"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.80884"
                        y3="-2.16648"
                        z3="0.33761"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.80106"
                        y3="1.5365"
                        z3="-0.51701"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.18526"
                        y3="-1.16026"
                        z3="-0.37376"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.11887"
                        y3="-1.06368"
                        z3="0.06758"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.04908"
                        y3="0.62883"
                        z3="1.73548"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.74381"
                        y3="0.83649"
                        z3="1.51154"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.32477"
                        y3="1.46038"
                        z3="-0.25546"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.90205"
                        y3="0.07465"
                        z3="-0.62705"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.54327"
                        y3="0.29106"
                        z3="-1.41879"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.41553"
                        y3="-0.70814"
                        z3="1.33573"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.65349"
                        y3="-0.69338"
                        z3="-1.46503"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.49784"
                        y3="-1.01381"
                        z3="-1.34097"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.23992"
                        y3="2.03983"
                        z3="1.00011"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.31631"
                        y3="2.60215"
                        z3="-0.58327"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.6963"
                        y3="1.71082"
                        z3="-1.70823"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.18434"
                        y3="2.77303"
                        z3="-0.36459"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.23258"
                        y3="-2.95896"
                        z3="0.33612"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.29197"
                        y3="-2.27046"
                        z3="-1.21962"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.62037"
                        y3="-2.73175"
                        z3="-0.60162"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.7508"
                        y3="-2.08383"
                        z3="1.04808"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.78658"
                        y3="0.49763"
                        z3="-1.78633"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.27997"
                        y3="-3.11228"
                        z3="0.00137"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.86336"
                        y3="-2.16792"
                        z3="1.44538"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.62142"
                        y3="1.46038"
                        z3="-1.61129"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.43225"
                        y3="2.53213"
                        z3="-0.20327"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.89012"
                        y3="-1.22792"
                        z3="0.47833"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.67701"
                        y3="-1.65619"
                        z3="-1.22831"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.29827"
                        y3="-1.03173"
                        z3="1.16179"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.49438"
                        y3="-2.04793"
                        z3="-0.27887"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.71865"
                        y3="1.6494"
                        z3="2.00164"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.0773"
                        y3="0.51045"
                        z3="2.11778"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.41224"
                        y3="-0.08399"
                        z3="2.28754"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.27615"
                        y3="1.79077"
                        z3="1.68376"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.79429"
                        y3="0.88811"
                        z3="2.06887"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.34053"
                        y3="0.02152"
                        z3="1.96327"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.83773"
                        y3="2.25295"
                        z3="-0.83535"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.53428"
                        y3="1.67195"
                        z3="0.81222"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.97696"
                        y3="0.02293"
                        z3="-0.3648"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.83347"
                        y3="-0.06223"
                        z3="-1.72673"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.24935"
                        y3="1.07619"
                        z3="0.5985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a52" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
               </bondArray>
               <formula concise="C19H32O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.20269999999988</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/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,19,16,13,10,11,15,8,14,9,7,3,4,2,12,5,6,1/rA:52OCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s2;s6s8;s3;s4;s1s6;s7s10;s5;s11s12;s7;s5;s6;s14;s16s19;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;/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-27562.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=000235071-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=7GB</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">000235071</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 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="52">15.9949146 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="52">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="52">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">0.000160 0.000046 0.015638 0.004019</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">-2.026516e-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">1754.0777930632</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C19H32O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.007128"
                                 y3="-1.164369"
                                 z3="-0.291091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.476107"
                                 y3="-0.410959"
                                 z3="-0.312161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.340388"
                                 y3="0.817165"
                                 z3="0.220864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.770772"
                                 y3="0.746162"
                                 z3="-0.352467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.974513"
                                 y3="-0.401888"
                                 z3="0.186723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.527076"
                                 y3="-0.566125"
                                 z3="0.014986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.609431"
                                 y3="0.967732"
                                 z3="-0.26238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.266718"
                                 y3="-1.75571"
                                 z3="-0.057043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.733795"
                                 y3="-1.756145"
                                 z3="-0.568725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.355533"
                                 y3="2.150201"
                                 z3="-0.147782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.784976"
                                 y3="1.87588"
                                 z3="-0.0261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.901714"
                                 y3="-0.272638"
                                 z3="-0.665462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.833935"
                                 y3="2.181535"
                                 z3="0.297228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.775494"
                                 y3="-1.543057"
                                 z3="-0.519971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.176814"
                                 y3="1.239245"
                                 z3="-0.359059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.128563"
                                 y3="1.047824"
                                 z3="0.023905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.05091"
                                 y3="-0.599612"
                                 z3="1.72679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.745633"
                                 y3="-0.752131"
                                 z3="1.5397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.301868"
                                 y3="-1.482204"
                                 z3="-0.270276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.892964"
                                 y3="-0.108066"
                                 z3="-0.662604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.526241"
                                 y3="-0.281329"
                                 z3="-1.420444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.400381"
                                 y3="0.762109"
                                 z3="1.328681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.658856"
                                 y3="0.72891"
                                 z3="-1.462759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.496809"
                                 y3="1.000715"
                                 z3="-1.372294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.260127"
                                 y3="-1.991579"
                                 z3="1.024817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.277742"
                                 y3="-2.579394"
                                 z3="-0.555638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.732215"
                                 y3="-1.677332"
                                 z3="-1.67677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.223111"
                                 y3="-2.717488"
                                 z3="-0.317019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.197806"
                                 y3="2.998489"
                                 z3="0.300843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.307077"
                                 y3="2.285228"
                                 z3="-1.250236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.594932"
                                 y3="2.788932"
                                 z3="-0.616966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.721053"
                                 y3="2.162335"
                                 z3="1.04128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.808339"
                                 y3="-0.440039"
                                 z3="-1.754448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.313886"
                                 y3="3.117515"
                                 z3="-0.053712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.89656"
                                 y3="2.195509"
                                 z3="1.404479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.58878"
                                 y3="-1.477821"
                                 z3="-1.61378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.397091"
                                 y3="-2.530368"
                                 z3="-0.191677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.874568"
                                 y3="1.325549"
                                 z3="0.497188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.668832"
                                 y3="1.730848"
                                 z3="-1.215956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.315558"
                                 y3="1.026751"
                                 z3="1.117106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.513287"
                                 y3="2.023278"
                                 z3="-0.337009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.710241"
                                 y3="-1.612882"
                                 z3="2.007534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.083238"
                                 y3="-0.489095"
                                 z3="2.10026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.426693"
                                 y3="0.127357"
                                 z3="2.274801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.288085"
                                 y3="-1.697804"
                                 z3="1.727165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.792746"
                                 y3="-0.80855"
                                 z3="2.090793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.329235"
                                 y3="0.075297"
                                 z3="1.985879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.801056"
                                 y3="-2.287758"
                                 z3="-0.844272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.516634"
                                 y3="-1.683551"
                                 z3="0.798336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.970304"
                                 y3="-0.066184"
                                 z3="-0.408703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.817993"
                                 y3="0.016523"
                                 z3="-1.763321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.260468"
                                 y3="-0.972465"
                                 z3="0.647571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a52" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                        </bondArray>
                        <formula concise="C19H32O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.20269999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,19,16,13,10,11,15,8,14,9,7,3,4,2,12,5,6,1/rA:52OCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s2;s6s8;s3;s4;s1s6;s7s10;s5;s11s12;s7;s5;s6;s14;s16s19;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8024177 0.1920819 0.1704414</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= 17020 NPrTT= 83952 LenC2= 15541 LenP2D= 49908.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 264 RedAO= T EigKep= 7.87D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 257 257 257 257 257 MxSgAt= 52 MxSgA2= 52.</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">-816.833458925390</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.963161287704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129702362315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.316756199889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.353594912184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.319072752009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002316552120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324056939138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004984187130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324221861895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164922757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324244767378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022905484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324497433412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252666033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324498856275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001422863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324498857102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324499103690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324499107041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324499107618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324499107674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324499107665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-817.324499108</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.128154055276e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.406319800221e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.022102102523e+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">Keep J ints in memory in canonical form, NReq=621353728.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231358 IEndB=      231358 NGot=   939524096 MDV=   327475049</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475049 LenY=   327404912</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 939523308 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="9">Keep J ints in memory in canonical form, NReq=621137325.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.77D+02 2.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.14D+01 2.83D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.63D-02 8.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 4.00D-06 1.58D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 3.61D-10 1.64D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.22D-14 1.18D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 689 with 159 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 194.54 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">235.385 -1.415 186.774 -2.407 -0.513 161.472</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">318.626 2.996 309.053 -2.584 -0.932 311.010</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">PT6590.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T23:32:46.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.74900 -9.93686 -9.90052 -9.89824 -9.89038 -9.89007 -9.88996 -9.88948 -9.88772 -9.88748 -9.88325 -9.88297 -9.88271 -9.88150 -9.88119 -9.88109 -9.88102 -9.88085 -9.88036 -9.87342 -0.91690 -0.77920 -0.75877 -0.71665 -0.70457 -0.68155 -0.67006 -0.64772 -0.63234 -0.60815 -0.60557 -0.60194 -0.55263 -0.53930 -0.53440 -0.51214 -0.49784 -0.48862 -0.47472 -0.45992 -0.43538 -0.42251 -0.41252 -0.40469 -0.39799 -0.39340 -0.38437 -0.38150 -0.37074 -0.36454 -0.35696 -0.35430 -0.34719 -0.34404 -0.34125 -0.33614 -0.33080 -0.32475 -0.31686 -0.30614 -0.30146 -0.29470 -0.29285 -0.29064 -0.28707 -0.28282 -0.28181 -0.27429 -0.27079 -0.26721 -0.26060 -0.25759 -0.25506 -0.25046 -0.22836 -0.22468 -0.20199</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">0.04417 0.07325 0.07629 0.08208 0.08327 0.09216 0.09528 0.10141 0.10401 0.11122 0.11714 0.11873 0.12246 0.12488 0.12894 0.13140 0.13758 0.13946 0.14348 0.14763 0.15206 0.15342 0.15856 0.16236 0.16802 0.17399 0.17615 0.17904 0.18152 0.18443 0.18807 0.19375 0.19687 0.20029 0.20559 0.20763 0.21037 0.21298 0.21720 0.22252 0.22698 0.22976 0.23157 0.23878 0.24359 0.24714 0.24957 0.25325 0.25891 0.26745 0.26831 0.28078 0.29106 0.29311 0.30022 0.30531 0.30751 0.31744 0.32172 0.32457 0.33751 0.34497 0.34970 0.35272 0.35651 0.36955 0.37532 0.37828 0.38238 0.38300 0.39211 0.39913 0.41269 0.42167 0.42517 0.42740 0.43765 0.44884 0.45013 0.45536 0.46655 0.46793 0.48016 0.48091 0.48594 0.50287 0.50672 0.51651 0.52139 0.53097 0.54421 0.54690 0.55376 0.56835 0.57318 0.58118 0.59121 0.60427 0.60879 0.60975 0.62407 0.65102 0.65902 0.68959 0.71079 0.74180 0.75601 0.78984 0.79665 0.81919 0.83569 0.84791 0.86609 0.87491 0.89859 0.90395 0.92050 0.93305 0.94127 0.95009 0.97733 0.98047 0.98308 0.99576 1.01181 1.01757 1.02979 1.03459 1.05087 1.05499 1.07932 1.08716 1.09235 1.10027 1.10739 1.10915 1.11700 1.13022 1.13250 1.14195 1.15342 1.16592 1.17184 1.18401 1.19124 1.20123 1.20489 1.20718 1.23299 1.24074 1.25512 1.26915 1.28678 1.30291 1.31416 1.34111 1.35884 1.39544 1.44693 1.45325 1.46701 1.50381 1.53263 1.55804 1.65709 1.68403 1.80281 22.43764 22.52934 22.59089 22.60611 22.60786 22.62063 22.63340 22.64426 22.66757 22.67980 22.68579 22.69570 22.71309 22.71385 22.71987 22.73679 22.75848 22.77969 22.80208 41.56243</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">O 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="52">-0.434148 -0.114741 -0.103963 -0.157422 0.422128 0.432557 -0.016552 -0.539172 -0.525831 -0.503416 -0.543486 -0.234249 -0.494132 -0.515664 -0.474158 -0.479987 -0.868134 -0.869516 -0.423235 -0.405483 0.185953 0.230494 0.213667 0.181900 0.217231 0.215741 0.194806 0.219740 0.213545 0.198145 0.215128 0.224290 0.242998 0.189817 0.205431 0.199783 0.208656 0.207036 0.223506 0.197052 0.189896 0.219985 0.222775 0.221238 0.229193 0.240089 0.223753 0.193975 0.204043 0.201052 0.188855 0.328829</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O 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="20">-0.105319 0.071212 0.126531 0.056244 0.422128 0.432557 0.165348 -0.106199 -0.111284 -0.091727 -0.104068 0.008749 -0.098883 -0.107225 -0.043616 -0.093039 -0.204135 -0.176481 -0.025216 -0.015576</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">5.26161194e-01 5.06102022e-01 3.80832961e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35385248e+02 -1.41472768e+00 1.86773936e+02 -2.40667747e+00 -5.13379642e-01 1.61472002e+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">-2.4973 0.0003 0.0004 0.0006 12.5915 18.1022 46.0121 69.1200 110.8134</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">45.8647 68.9874 110.8024 125.9525 132.8675 144.1677 167.6647 205.1848 210.5043 226.5368 238.5920 258.9031 265.0397 273.8749 296.8508 309.9551 322.6390 326.0136 333.7840 366.7581 381.0393 400.8229 416.3165 428.4737 439.0794 467.4865 477.8489 507.2677 530.7471 538.8053 551.9103 569.5411 604.1179 642.6244 709.0841 715.9380 793.9065 800.0878 821.6875 823.7686 834.1397 843.4375 853.9548 882.8042 899.0968 912.8187 926.3262 931.0671 952.6411 959.3135 976.2009 987.8857 991.0711 998.0426 1004.4252 1013.2152 1022.9008 1031.9207 1037.6682 1059.3873 1065.2621 1078.2373 1086.5191 1095.3525 1107.7029 1119.6249 1126.4233 1130.9486 1137.5832 1155.6492 1160.0874 1168.3641 1183.2377 1193.3461 1204.4260 1211.2203 1223.2361 1239.9099 1243.6428 1245.3921 1249.9731 1260.0088 1268.1221 1279.8903 1286.2005 1290.5496 1295.1513 1303.9030 1310.8318 1317.7437 1322.8913 1327.9172 1331.6955 1333.4730 1338.0216 1340.5848 1343.9522 1350.2753 1351.8900 1359.4332 1364.0024 1381.7611 1387.6723 1390.4074 1458.6062 1459.5864 1460.8044 1464.4944 1464.6916 1465.1482 1470.3332 1473.5067 1480.1468 1481.8065 1489.8674 1491.9354 1494.4582 1498.0883 2898.3466 2906.4355 2909.9080 2944.4973 2949.7335 2956.1362 2959.5719 2962.5795 2965.0720 2967.7273 2972.8660 2977.3616 2982.4284 2982.8005 2990.9197 2998.7432 3010.4522 3015.6420 3019.6494 3020.5864 3022.1104 3024.5258 3025.1710 3036.7777 3041.7288 3047.7198 3059.7658 3072.9506 3073.8808 3084.8228 3085.8568 3552.5943</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">3.5486 3.0497 3.0212 2.6722 2.6987 1.4466 1.7435 1.8290 1.9635 3.6803 2.2805 1.8793 2.0992 2.5036 2.9675 2.4157 2.4321 1.3942 1.5113 2.2320 2.6647 3.5316 2.3507 3.2524 3.4916 2.7999 2.4301 2.5436 2.1487 2.3306 2.8390 2.9257 2.2593 3.0839 2.4201 2.6075 1.8127 2.1923 1.5908 1.9476 1.8857 1.8509 2.2018 1.7086 1.6864 2.1575 1.9225 1.9869 1.6094 2.0382 1.9064 2.1850 2.3505 1.9696 1.9622 1.9763 1.8923 2.8871 1.8031 1.7849 2.2679 1.6803 1.9332 1.5433 1.6945 2.2608 2.0864 1.7753 1.7808 1.7169 1.5458 1.8333 1.9737 2.0350 1.9050 1.4066 1.7403 1.3382 1.3650 1.4153 1.5188 1.2513 1.3645 1.7681 1.4097 1.3904 1.4577 1.2730 1.4653 1.3887 1.4789 1.4168 1.3838 1.3231 1.4522 1.4746 1.4588 1.5175 1.4499 1.4113 1.4793 1.2145 1.2140 1.2189 1.0795 1.0768 1.0851 1.0816 1.0802 1.0876 1.0863 1.0850 1.0823 1.0886 1.0620 1.0670 1.0581 1.0606 1.0814 1.0798 1.0805 1.0650 1.0631 1.0622 1.0604 1.0636 1.0775 1.0629 1.0625 1.0399 1.0587 1.0632 1.0399 1.0655 1.0985 1.0969 1.0940 1.0888 1.0994 1.0995 1.0969 1.1025 1.0999 1.0994 1.0984 1.1002 1.0975 1.0964 1.0959 1.0655</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0044 0.0086 0.0219 0.0250 0.0281 0.0177 0.0289 0.0454 0.0513 0.1113 0.0765 0.0742 0.0869 0.1106 0.1541 0.1367 0.1492 0.0873 0.0992 0.1769 0.2279 0.3343 0.2400 0.3518 0.3966 0.3605 0.3269 0.3856 0.3566 0.3986 0.5095 0.5592 0.4858 0.7503 0.7169 0.7875 0.6731 0.8268 0.6328 0.7787 0.7730 0.7758 0.9460 0.7846 0.8032 1.0592 0.9720 1.0148 0.8606 1.1052 1.0704 1.2564 1.3602 1.1559 1.1663 1.1954 1.1666 1.8113 1.1439 1.1802 1.5163 1.1509 1.3446 1.0909 1.2250 1.6698 1.5598 1.3378 1.3578 1.3510 1.2257 1.4745 1.6281 1.7075 1.6282 1.2158 1.5342 1.2121 1.2438 1.2933 1.3981 1.1705 1.2928 1.7065 1.3741 1.3644 1.4407 1.2752 1.4834 1.4208 1.5249 1.4720 1.4459 1.3861 1.5318 1.5614 1.5525 1.6301 1.5613 1.5367 1.6216 1.3662 1.3773 1.3884 1.3532 1.3516 1.3643 1.3668 1.3653 1.3756 1.3837 1.3880 1.3971 1.4083 1.3889 1.3994 1.3923 1.4024 5.3521 5.3740 5.3904 5.4403 5.4499 5.4691 5.4723 5.5002 5.5816 5.5155 5.5326 5.4314 5.5484 5.5733 5.4811 5.6450 5.8655 5.8774 5.8776 5.8528 5.9158 5.9258 5.9146 5.9905 5.9956 6.0168 6.0587 6.1214 6.1100 6.1473 6.1484 7.9234</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.1230 0.5779 1.4162 0.3409 0.0763 0.0433 0.7939 1.3151 0.8909 0.9679 1.5296 0.9665 0.3136 2.7998 1.0740 0.6160 3.1432 54.7715 62.9146 9.2089 4.0946 1.0607 1.5929 1.2661 3.0908 3.3948 2.0450 0.4275 0.9365 1.9284 1.4619 0.4175 7.6551 0.3220 0.7815 1.2096 1.5470 0.2567 2.6111 2.3087 6.4941 1.1807 4.6372 9.0510 0.4476 0.1345 3.3597 21.3186 4.7211 19.2727 4.2651 27.9402 8.7395 7.7159 19.4050 27.5871 12.9772 32.4519 7.2033 2.9366 5.1250 1.7837 1.3380 2.4484 1.1639 7.6366 2.4595 5.1914 2.0281 4.0228 0.5719 2.1472 14.0935 2.8871 1.4720 0.5299 3.8902 9.5444 0.1100 5.1792 4.0116 2.1516 1.9608 0.3618 2.4000 0.8209 0.9384 4.2272 2.0930 0.7760 1.5879 0.9572 0.8431 1.1076 1.7331 2.1397 0.2343 0.9920 0.8240 0.9293 10.7260 24.9339 19.8296 26.2066 1.1055 1.3949 4.1175 13.2372 10.6131 3.4040 22.4517 2.2565 8.7231 7.7842 7.6094 9.6493 1.7278 7.2016 1.3563 5.4724 39.3666 23.6047 34.2030 33.7479 27.4599 11.3519 39.5173 79.6867 40.1313 19.6270 14.2619 35.2600 29.3989 35.6272 19.3603 88.7938 6.7252 35.3239 62.5465 8.6742 89.5612 143.2368 53.7918 7.6088 35.6661 68.5062 31.7721 66.6874 7.3421 6.4096</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="52">8 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>
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                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 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>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="52">15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">276.24532</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99998 -0.00611 -0.00302 0.00609 0.99996 -0.00668 0.00306 0.00666 0.99997</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03851 0.00922 0.00818</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.80242 0.19208 0.17044</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">1239960.2</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="150">65.99 99.26 159.42 181.22 191.17 207.42 241.23 295.21 302.87 325.94 343.28 372.50 381.33 394.04 427.10 445.96 464.21 469.06 480.24 527.68 548.23 576.69 598.99 616.48 631.74 672.61 687.52 729.84 763.63 775.22 794.07 819.44 869.19 924.59 1020.21 1030.07 1142.25 1151.15 1182.22 1185.22 1200.14 1213.52 1228.65 1270.16 1293.60 1313.34 1332.78 1339.60 1370.64 1380.24 1404.53 1421.35 1425.93 1435.96 1445.14 1457.79 1471.72 1484.70 1492.97 1524.22 1532.67 1551.34 1563.26 1575.97 1593.74 1610.89 1620.67 1627.18 1636.73 1662.72 1669.10 1681.01 1702.41 1716.96 1732.90 1742.67 1759.96 1783.95 1789.32 1791.84 1798.43 1812.87 1824.54 1841.47 1850.55 1856.81 1863.43 1876.02 1885.99 1895.94 1903.34 1910.57 1916.01 1918.57 1925.11 1928.80 1933.65 1942.74 1945.07 1955.92 1962.49 1988.04 1996.55 2000.48 2098.61 2100.02 2101.77 2107.08 2107.36 2108.02 2115.48 2120.04 2129.60 2131.99 2143.58 2146.56 2150.19 2155.41 4170.07 4181.71 4186.70 4236.47 4244.00 4253.22 4258.16 4262.49 4266.07 4269.89 4277.29 4283.75 4291.04 4291.58 4303.26 4314.52 4331.36 4338.83 4344.60 4345.94 4348.14 4351.61 4352.54 4369.24 4376.36 4384.98 4402.32 4421.28 4422.62 4438.37 4439.85 5111.38</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.472276</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.491340</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.492285</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.427816</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-816.852223</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-816.833159</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-816.832215</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-816.896683</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">308.321</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">81.290</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">135.685</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.747</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.770</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">306.543</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">75.329</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">59.168</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.988</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.182</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.941</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.255</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.007</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.921</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.904</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.909</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.748</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.882</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.462</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.833</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.086</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.825</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.039</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.801</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.906</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.657</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.781</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.813</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.669</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.671</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.737</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.628</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.572</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.435</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.363</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.708</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.297</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.280</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.242</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.740</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.541</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.093</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.751</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.511</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.035</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.468</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.960</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.780</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.435</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.905</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.408</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.864</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.799</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.385</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.830</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.825</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.322</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.745</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.834</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.299</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.716</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.862</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.234</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.640</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.886</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.182</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.586</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.894</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.164</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.568</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.907</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.136</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.540</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.926</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.097</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.505</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.023</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.443</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.281766e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.449889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">47.087609</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.291577e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.464753</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">12.583060</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.180467e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.256398</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.011058</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.535473e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.728738</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.493491</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3374 1.2864 0.9680</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0929</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.2427 -127.9030 -122.8769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.3209 -7.4361 -2.3001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.5685 0.7712 5.7973 -7.3209 -7.4361 -2.3001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.0910 -1.9987 -6.8868 5.5178 35.5737 43.6966 -12.5377 0.0428 1.3806 10.9071</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7198.5802 -1541.5830 -616.2859 -169.0476 -241.7354 5.8483 -11.6477 9.4544 5.1114 -1462.9759 -1208.1586 -355.8219 -64.7706 -18.9146 2.9091</array>
                  </list>
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      </module>
   </module>
</module>
