<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131944</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jul-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.4972"
                        y3="1.1294"
                        z3="0.9249"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0013"
                        y3="-0.6834"
                        z3="0.7106"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.1865"
                        y3="-0.7886"
                        z3="-2.0088"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.5591"
                        y3="0.8542"
                        z3="-0.7678"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.8269"
                        y3="-1.7935"
                        z3="1.5185"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.4114"
                        y3="-1.0519"
                        z3="1.2950"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.2649"
                        y3="2.5765"
                        z3="1.1406"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.5039"
                        y3="-2.4515"
                        z3="-0.5018"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.1043"
                        y3="0.1067"
                        z3="-0.0086"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.4030"
                        y3="-0.3016"
                        z3="-0.6961"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0053"
                        y3="0.6416"
                        z3="-0.9194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.7743"
                        y3="0.5125"
                        z3="-0.0458"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.1642"
                        y3="1.0149"
                        z3="-0.7219"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3493"
                        y3="-0.9145"
                        z3="0.8192"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.5129"
                        y3="0.3827"
                        z3="-0.8382"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.6888"
                        y3="1.6828"
                        z3="0.5408"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.7304"
                        y3="0.2937"
                        z3="0.0819"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.1591"
                        y3="-1.3961"
                        z3="0.0085"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.0293"
                        y3="0.1967"
                        z3="-0.7217"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.2491"
                        y3="0.1462"
                        z3="0.2010"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.5823"
                        y3="0.1211"
                        z3="-0.5524"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.8020"
                        y3="0.0448"
                        z3="0.3701"/>
                  <atom elementType="C"
                        id="a23"
                        x3="8.1027"
                        y3="0.0105"
                        z3="-0.4372"/>
                  <atom elementType="C"
                        id="a24"
                        x3="9.3579"
                        y3="-0.0964"
                        z3="0.4336"/>
                  <atom elementType="C"
                        id="a25"
                        x3="10.6598"
                        y3="-0.0570"
                        z3="-0.3672"/>
                  <atom elementType="C"
                        id="a26"
                        x3="11.8732"
                        y3="-0.1798"
                        z3="0.5420"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.8915"
                        y3="0.0132"
                        z3="-1.8102"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.1592"
                        y3="1.6776"
                        z3="-1.2372"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.7052"
                        y3="1.3504"
                        z3="0.6594"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.8626"
                        y3="1.6331"
                        z3="-1.5747"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.6208"
                        y3="1.2441"
                        z3="-1.5082"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.4799"
                        y3="-0.5200"
                        z3="-1.4613"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.7660"
                        y3="1.1792"
                        z3="0.7282"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.6437"
                        y3="-0.5811"
                        z3="0.7373"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.0445"
                        y3="-0.8144"
                        z3="-2.4662"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.1136"
                        y3="1.0630"
                        z3="-1.3891"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.0096"
                        y3="-0.6989"
                        z3="-1.3541"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.2363"
                        y3="1.0173"
                        z3="0.8679"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.1804"
                        y3="-0.7426"
                        z3="0.8405"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.8507"
                        y3="0.4086"
                        z3="0.0452"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.5901"
                        y3="-0.7394"
                        z3="-1.2329"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.6568"
                        y3="1.0196"
                        z3="-1.1776"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.7340"
                        y3="-0.8536"
                        z3="0.9949"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.8092"
                        y3="0.9094"
                        z3="1.0443"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.9050"
                        y3="-1.7527"
                        z3="1.7718"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.1682"
                        y3="0.9183"
                        z3="-1.0499"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.0784"
                        y3="-0.8386"
                        z3="-1.1316"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.3131"
                        y3="-1.0284"
                        z3="1.0107"/>
                  <atom elementType="H"
                        id="a49"
                        x3="9.3590"
                        y3="0.7254"
                        z3="1.1607"/>
                  <atom elementType="H"
                        id="a50"
                        x3="10.6708"
                        y3="-0.8743"
                        z3="-1.0972"/>
                  <atom elementType="H"
                        id="a51"
                        x3="10.7219"
                        y3="0.8820"
                        z3="-0.9291"/>
                  <atom elementType="H"
                        id="a52"
                        x3="12.7938"
                        y3="-0.1494"
                        z3="-0.0491"/>
                  <atom elementType="H"
                        id="a53"
                        x3="11.9064"
                        y3="0.6414"
                        z3="1.2651"/>
                  <atom elementType="H"
                        id="a54"
                        x3="11.8555"
                        y3="-1.1246"
                        z3="1.0948"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C 18 H 28 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.18779999999975</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/C18H28O8/c1-2-3-4-5-6-7-8-9-10-12-11-17(16(23)25-12)18(24,15(21)22)13(19)14(20)26-17/h12-13,19,21,24H,2-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,24,23,22,21,20,19,17,15,11,12,13,16,18,14,9,10,4,7,6,8,5,3,2,1/CRV:14.3,15.3,16.3,20.1,22.1,23.1/rA:54OOOOO1OO1O1CCCCCC3CC3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s2s11;s4s10;s2s5s9;s12;s1s7s13;s15;s6s8s10;s17;s19;s20;s21;s22;s23;s24;s25;s11;s11;s12;s13;s15;s15;s17;s17;s3;s19;s19;s20;s20;s4;s21;s21;s22;s22;s6;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14747.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=000131944.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 opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000131944</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="54">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 3 4 4 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">9 16 12 14 10 35 13 40 14 18 45 16 18 10 11 14 13 18 12 27 28 15 29 16 30 17 31 32 19 33 34 20 36 37 21 38 39 22 41 42 23 43 44 24 46 47 25 48 49 26 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4393 1.3688 1.4331 1.372 1.4168 0.9726 1.4049 0.9719 1.2206 1.3554 0.9809 1.2208 1.222 1.5251 1.5243 1.516 1.5209 1.5053 1.515 1.0961 1.0945 1.5171 1.0973 1.5055 1.0956 1.5287 1.0966 1.0974 1.5305 1.0969 1.0965 1.5303 1.0968 1.0965 1.5316 1.0971 1.0971 1.5312 1.0971 1.0971 1.5313 1.0964 1.0964 1.5314 1.0972 1.0972 1.529 1.0971 1.0973 1.5212 1.0959 1.096 1.0945 1.0947 1.0948</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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">9 12 10 13 18 1 1 1 10 10 11 3 3 3 9 9 13 9 9 9 12 12 27 2 2 2 11 11 15 4 4 4 10 10 16 2 2 5 12 12 12 17 17 31 1 1 7 15 15 15 19 19 33 6 6 8 17 17 17 20 20 36 19 19 19 21 21 38 20 20 20 22 22 41 21 21 21 23 23 43 22 22 22 24 24 46 23 23 23 25 25 48 24 24 24 26 26 50 25 25 25 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 4 6 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 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">16 14 35 40 45 10 11 14 11 14 14 9 13 18 13 18 18 12 27 28 27 28 28 11 15 29 15 29 29 10 16 30 16 30 30 5 9 9 17 31 32 31 32 32 7 13 13 19 33 34 33 34 34 8 10 10 20 36 37 36 37 37 21 38 39 38 39 39 22 41 42 41 42 42 23 43 44 43 44 44 24 46 47 46 47 47 25 48 49 48 49 49 26 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">110.0536 109.7531 108.0615 108.8457 111.9388 104.4856 109.5726 105.096 116.011 119.3345 101.7471 112.3072 110.9957 105.1005 101.6594 114.2904 112.6998 102.2032 111.0566 113.8453 109.5985 111.2439 108.7409 104.2855 109.7958 107.9367 113.2982 110.8958 110.3381 113.4824 113.0594 108.2059 102.2244 111.3357 108.3965 123.4437 109.4291 127.0923 111.4909 109.5965 109.9646 109.5793 108.5314 107.5902 124.6736 109.3225 126.0038 111.3211 109.4817 110.0742 109.4515 109.292 107.1245 124.2758 110.6782 125.046 111.2226 109.5524 109.8364 109.3714 109.5787 107.1902 113.4407 109.3296 109.1643 108.7948 109.1456 106.7486 113.4443 108.9153 109.0264 109.2054 109.271 106.7618 111.1077 109.5576 109.6581 109.5583 109.6502 107.2263 113.4533 109.0621 109.4025 109.0482 108.906 106.7511 113.4712 108.9615 108.9857 109.3998 109.0808 106.7208 111.3507 109.7677 109.8054 109.2638 109.2916 107.2691 110.2371 111.0042 111.0121 108.0838 108.0763 108.3214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="162">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">16 16 16 9 9 14 14 14 12 12 35 35 35 40 40 40 45 45 1 1 1 11 11 11 14 14 14 1 1 1 10 10 10 14 14 14 1 1 10 10 11 11 3 3 3 9 9 9 18 18 18 3 3 9 9 13 13 9 9 9 27 27 27 28 28 28 2 2 2 11 11 11 29 29 29 4 4 10 10 30 30 12 12 12 31 31 31 32 32 32 15 15 15 33 33 33 34 34 34 17 17 17 36 36 36 37 37 37 19 19 19 38 38 38 39 39 39 20 20 20 41 41 41 42 42 42 21 21 21 43 43 43 44 44 44 22 22 22 46 46 46 47 47 47 23 23 23 48 48 48 49 49 49 24 24 24 50 50 50 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="162">1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="162">9 9 9 16 16 12 12 12 14 14 10 10 10 13 13 13 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="162">10 11 14 7 13 11 15 29 5 9 9 13 18 10 16 30 8 10 3 13 18 3 13 18 3 13 18 12 27 28 12 27 28 12 27 28 2 5 2 5 2 5 4 16 30 4 16 30 4 16 30 6 8 6 8 6 8 2 15 29 2 15 29 2 15 29 17 31 32 17 31 32 17 31 32 1 7 1 7 1 7 19 33 34 19 33 34 19 33 34 20 36 37 20 36 37 20 36 37 21 38 39 21 38 39 21 38 39 22 41 42 22 41 42 22 41 42 23 43 44 23 43 44 23 43 44 24 46 47 24 46 47 24 46 47 25 48 49 25 48 49 25 48 49 26 50 51 26 50 51 26 50 51 52 53 54 52 53 54 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="162">-21.6556 103.2743 -148.0804 -179.86 0.258 -25.7128 -147.4093 92.2746 -172.7602 5.228 -165.7669 -52.7233 69.3961 63.3305 -52.5091 -172.5807 0.0525 179.938 152.1403 33.4482 -88.2493 31.4057 -87.2864 151.0161 -90.876 150.4319 28.7344 79.8402 -163.3519 -40.2195 -162.1974 -45.3896 77.7429 -31.0302 85.7776 -151.09 -97.1433 80.7521 146.1918 -35.9128 17.0923 -165.0123 85.9394 -151.9818 -36.4319 -154.4353 -32.3566 83.1934 -31.6418 90.437 -154.0131 179.114 -1.0016 55.5334 -124.5823 -59.8788 120.0055 35.1395 154.4901 -80.7971 -82.7135 36.6371 161.3499 156.9996 -83.6498 41.0629 -65.4192 173.083 55.008 178.4429 56.945 -61.13 53.4289 -68.0689 173.856 143.4664 -36.4136 21.099 -158.7811 -96.5711 83.5489 -178.6367 -57.4881 60.0158 -57.1288 64.0197 -178.4764 60.0983 -178.7532 -61.2493 178.451 57.4195 -60.0663 57.2848 -63.7467 178.7674 -59.7462 179.2223 61.7365 -177.0391 -55.4229 61.0142 -55.9015 65.7147 -177.8482 61.3279 -177.0558 -60.6188 -178.948 -57.1027 59.0422 59.1373 -179.0175 -62.8726 -56.9908 64.8544 -179.0007 179.5111 58.3164 -59.1117 57.8278 -63.3669 179.205 -58.6152 -179.8099 62.7619 -178.7599 59.4841 -56.9391 -57.5656 -179.3216 64.2552 59.8583 -61.8977 -178.3209 -176.9806 60.8731 -55.2259 -55.2168 -177.3632 66.5379 60.9222 -61.2241 -177.3231 -179.4557 -58.3314 59.3598 -57.5531 63.5711 -178.7377 58.8427 179.9669 -62.3419 -179.9919 -60.2611 60.2817 58.5898 178.3206 -61.1366 -58.5076 61.2231 -178.234</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="162">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">324</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 22578 NPrTT= 114156 LenC2= 15142 LenP2D= 46498.</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= 316 RedAO= T EigKep= 9.90D-04 NBF= 316</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 324</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="321">2.84487 2.67835 2.87802 2.62235 2.72411 1.88554 2.71981 1.87527 2.34737 2.61309 1.87885 2.33250 2.35708 2.96940 2.89899 2.93132 2.96230 2.91854 2.92346 2.08621 2.08269 2.88517 2.08950 2.91816 2.08907 2.91919 2.09743 2.09399 2.91882 2.09747 2.09216 2.91994 2.09857 2.09768 2.92003 2.09774 2.09757 2.92019 2.09808 2.09824 2.92054 2.09804 2.09799 2.92030 2.09832 2.09826 2.92146 2.09820 2.09820 2.91785 2.09632 2.09640 2.08940 2.09100 2.09098 1.91388 1.92291 1.88832 1.90829 1.93966 1.83787 1.91082 1.85393 2.02667 2.02244 1.80502 1.92020 1.96599 1.89515 1.76957 1.98509 1.92717 1.80625 1.90088 1.96183 1.93532 1.95509 1.90277 1.81010 1.88624 1.83642 2.02207 1.94373 1.94919 2.03609 1.98956 1.84298 1.81218 1.85983 1.91911 2.16303 1.90327 2.21669 1.98267 1.87994 1.89518 1.91783 1.92053 1.86349 2.13541 1.90358 2.24395 1.96605 1.91031 1.90193 1.91083 1.91136 1.86035 2.18042 1.95617 2.14188 1.97217 1.91461 1.90495 1.90796 1.90507 1.85541 1.97719 1.90885 1.90525 1.90878 1.90556 1.85417 1.97726 1.90517 1.91000 1.90587 1.90736 1.85413 1.97780 1.90628 1.90817 1.90621 1.90760 1.85367 1.97863 1.90821 1.90592 1.90694 1.90630 1.85369 1.97782 1.90799 1.90877 1.90591 1.90568 1.85355 1.97215 1.90472 1.90489 1.91193 1.91234 1.85405 1.94725 1.93690 1.93659 1.88133 1.88133 1.87764 -0.33232 1.85836 -2.48650 3.09479 -0.02493 -0.33317 -2.48852 1.71004 3.11755 -0.00401 2.19785 -2.12507 0.01505 1.46456 -0.64870 -2.75712 0.24175 -3.00200 2.62055 0.53610 -1.53234 0.50379 -1.58066 2.63408 -1.61988 2.57886 0.51041 1.44252 -2.78087 -0.67036 -2.76324 -0.70345 1.40706 -0.52788 1.53191 -2.64077 -1.66930 1.49310 2.58011 -0.54068 0.34212 -2.77866 1.48603 -2.59259 -0.56629 -2.74566 -0.54110 1.48520 -0.63601 1.56855 -2.68833 -2.92029 0.12176 1.21881 -2.02233 -0.75685 2.28520 0.52861 2.59223 -1.43806 -1.50705 0.55656 2.80946 2.64605 -1.57352 0.67938 -1.14215 3.01266 1.00074 3.11995 0.99157 -1.02035 0.86971 -1.25867 3.01259 2.60433 -0.51364 0.37068 -2.74728 -1.61346 1.55176 3.07572 -1.07735 0.95085 -1.10027 1.02985 3.05805 0.94684 3.07696 -1.17802 3.13566 1.00194 -1.02446 1.00584 -1.12789 3.12890 -1.02801 3.12145 1.09505 3.09143 -1.05772 0.96414 -1.05431 1.07973 3.10159 0.96843 3.10248 -1.15885 -3.14004 -1.01236 1.01005 1.00906 3.13674 -1.12404 -1.01294 1.11475 3.13715 3.11620 0.98692 -1.03454 0.98891 -1.14037 3.12136 -1.03241 3.12149 1.10003 -3.13951 1.01149 -1.00981 -1.01019 3.14081 1.11951 1.01091 -1.12128 3.14061 3.13389 1.00374 -1.01886 -1.01639 3.13664 1.11404 1.00441 -1.12574 3.13484 -3.14032 -1.00866 1.01057 -1.00901 1.12265 -3.14131 1.01072 -3.14081 -1.12158 -3.14054 -1.04215 1.04448 1.01504 3.11343 -1.08313 -1.01242 1.08598 -3.11059</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000034 0.000005 0.004658 0.001007</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.884431e-08</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 3 3 4 4 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">9 16 12 14 10 35 13 40 14 18 45 16 18 10 11 14 13 18 12 27 28 15 29 16 30 17 31 32 19 33 34 20 36 37 21 38 39 22 41 42 23 43 44 24 46 47 25 48 49 26 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.5055 1.4173 1.523 1.3877 1.4415 0.9978 1.4393 0.9923 1.2422 1.3827 0.9942 1.2343 1.2473 1.5713 1.5341 1.5512 1.5676 1.5444 1.547 1.104 1.1021 1.5268 1.1057 1.5442 1.1055 1.5448 1.1099 1.1081 1.5446 1.1099 1.1071 1.5452 1.1105 1.1101 1.5452 1.1101 1.11 1.5453 1.1103 1.1103 1.5455 1.1102 1.1102 1.5454 1.1104 1.1104 1.546 1.1103 1.1103 1.5441 1.1093 1.1094 1.1057 1.1065 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">9 12 10 13 18 1 1 1 10 10 11 3 3 3 9 9 13 9 9 9 12 12 27 2 2 2 11 11 15 4 4 4 10 10 16 2 2 5 12 12 12 17 17 31 1 1 7 15 15 15 19 19 33 6 6 8 17 17 17 20 20 36 19 19 19 21 21 38 20 20 20 22 22 41 21 21 21 23 23 43 22 22 22 24 24 46 23 23 23 25 25 48 24 24 24 26 26 50 25 25 25 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 4 6 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 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">16 14 35 40 45 10 11 14 11 14 14 9 13 18 13 18 18 12 27 28 27 28 28 11 15 29 15 29 29 10 16 30 16 30 30 5 9 9 17 31 32 31 32 32 7 13 13 19 33 34 33 34 34 8 10 10 20 36 37 36 37 37 21 38 39 38 39 39 22 41 42 41 42 42 23 43 44 43 44 44 24 46 47 46 47 47 25 48 49 48 49 49 26 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">109.6556 110.1721 108.1976 109.3382 111.1351 105.3022 109.4807 106.2171 116.1217 115.8804 103.4197 110.021 112.6471 108.5808 101.3881 113.7387 110.4159 103.4907 108.908 112.4096 110.886 112.0173 109.021 103.7081 108.0732 105.2165 115.8612 111.3658 111.6822 116.659 113.9939 105.5952 103.829 106.5598 109.9583 123.9329 109.0498 127.006 113.5994 107.7118 108.5872 109.8826 110.0389 106.7686 122.3487 109.069 128.5684 112.6482 109.4505 108.9737 109.4821 109.5135 106.5888 124.9268 112.0837 122.7184 112.9979 109.6982 109.1471 109.3168 109.1532 106.3059 113.2852 109.3678 109.1643 109.3641 109.1808 106.2358 113.289 109.1593 109.4336 109.2004 109.2826 106.2327 113.321 109.2235 109.3287 109.2182 109.2962 106.2066 113.3674 109.332 109.2023 109.2579 109.2241 106.2075 113.3207 109.3212 109.3636 109.201 109.1869 106.2003 112.997 109.132 109.1415 109.5469 109.5683 106.2286 111.5698 110.976 110.9592 107.7922 107.792 107.58</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="161">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">16 16 16 9 9 14 14 14 12 12 35 35 35 40 40 40 45 45 1 1 1 11 11 11 14 14 14 1 1 1 10 10 10 14 14 14 1 1 10 10 11 11 3 3 3 9 9 9 18 18 18 3 3 9 9 13 13 9 9 9 27 27 27 28 28 28 2 2 2 11 11 11 29 29 29 4 4 10 10 30 30 12 12 12 31 31 31 32 32 32 15 15 15 33 33 33 34 34 34 17 17 17 36 36 36 37 37 37 19 19 19 38 38 38 39 39 39 20 20 20 41 41 41 42 42 42 21 21 21 43 43 43 44 44 44 22 22 22 46 46 46 47 47 47 23 23 23 48 48 48 49 49 49 24 24 24 50 50 50 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="161">9 9 9 16 16 12 12 12 14 14 10 10 10 13 13 13 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="161">10 11 14 7 13 11 15 29 5 9 9 13 18 10 16 30 8 10 3 13 18 3 13 18 3 13 18 12 27 28 12 27 28 12 27 28 2 5 2 5 2 5 4 16 30 4 16 30 4 16 30 6 8 6 8 6 8 2 15 29 2 15 29 2 15 29 17 31 32 17 31 32 17 31 32 1 7 1 7 1 7 19 33 34 19 33 34 19 33 34 20 36 37 20 36 37 20 36 37 21 38 39 21 38 39 21 38 39 22 41 42 22 41 42 22 41 42 23 43 44 23 43 44 23 43 44 24 46 47 24 46 47 24 46 47 25 48 49 25 48 49 25 48 49 26 50 51 26 50 51 26 50 51 52 53 54 52 53 54 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="161">-19.043 106.4755 -142.4697 177.3242 -1.4283 -19.1084 -142.6047 97.9549 178.6395 -0.212 125.943 -121.7393 0.8774 83.9365 -37.1426 -157.9488 13.8517 -172.0109 150.1552 30.7196 -87.7901 28.8734 -90.5622 150.9282 -92.8081 147.7563 29.2467 82.6408 -159.3434 -38.4198 -158.3309 -40.3152 80.6084 -30.2485 87.7672 -151.3092 -95.65 85.5433 147.8248 -30.9819 19.5927 -159.214 85.1373 -148.5508 -32.4513 -157.317 -31.0052 85.0944 -36.4434 89.8684 -154.032 -167.3293 6.9581 69.8227 -115.89 -43.3717 130.9157 30.3002 148.5363 -82.3761 -86.3297 31.9063 160.994 151.6255 -90.1385 38.9492 -65.4499 172.6038 57.3309 178.7519 56.8056 -58.4673 49.8184 -72.128 172.5992 149.2172 -29.4348 21.2401 -157.4119 -92.4426 88.9054 176.2313 -61.7226 54.483 -63.0358 59.0103 175.2159 54.2529 176.2989 -67.4954 179.6439 57.392 -58.7108 57.6157 -64.6362 179.2609 -58.9142 178.834 62.7311 177.1264 -60.6038 55.24 -60.4085 61.8613 177.7051 55.4845 177.7543 -66.4019 -179.9325 -58.022 57.8518 57.7956 179.7061 -64.4201 -58.0553 63.8551 179.729 178.5481 56.5465 -59.2736 56.6606 -65.341 178.839 -59.1522 178.8462 63.0261 -179.8991 57.9375 -57.8737 -57.8946 179.942 64.1308 57.9044 -64.259 179.9298 179.5615 57.5112 -58.3755 -58.2338 179.7158 63.8291 57.5483 -64.5021 179.6113 -179.9355 -57.7986 57.8932 -57.8182 64.3188 -179.9894 57.903 -179.96 -64.2682 -179.9387 -59.71 59.8443 58.1572 178.386 -62.0598 -58.0069 62.2218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.4972"
                                 y3="1.1294"
                                 z3="0.9249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.0013"
                                 y3="-0.6834"
                                 z3="0.7106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.1865"
                                 y3="-0.7886"
                                 z3="-2.0088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.5591"
                                 y3="0.8542"
                                 z3="-0.7678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.8269"
                                 y3="-1.7935"
                                 z3="1.5185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.4114"
                                 y3="-1.0519"
                                 z3="1.2950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.2649"
                                 y3="2.5765"
                                 z3="1.1406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.5039"
                                 y3="-2.4515"
                                 z3="-0.5018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.1043"
                                 y3="0.1067"
                                 z3="-0.0086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.4030"
                                 y3="-0.3016"
                                 z3="-0.6961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0053"
                                 y3="0.6416"
                                 z3="-0.9194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.7743"
                                 y3="0.5125"
                                 z3="-0.0458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.1642"
                                 y3="1.0149"
                                 z3="-0.7219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.3493"
                                 y3="-0.9145"
                                 z3="0.8192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.5129"
                                 y3="0.3827"
                                 z3="-0.8382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.6888"
                                 y3="1.6828"
                                 z3="0.5408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.7304"
                                 y3="0.2937"
                                 z3="0.0819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.1591"
                                 y3="-1.3961"
                                 z3="0.0085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.0293"
                                 y3="0.1967"
                                 z3="-0.7217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.2491"
                                 y3="0.1462"
                                 z3="0.2010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.5823"
                                 y3="0.1211"
                                 z3="-0.5524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.8020"
                                 y3="0.0448"
                                 z3="0.3701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="8.1027"
                                 y3="0.0105"
                                 z3="-0.4372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="9.3579"
                                 y3="-0.0964"
                                 z3="0.4336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="10.6598"
                                 y3="-0.0570"
                                 z3="-0.3672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="11.8732"
                                 y3="-0.1798"
                                 z3="0.5420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.8915"
                                 y3="0.0132"
                                 z3="-1.8102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.1592"
                                 y3="1.6776"
                                 z3="-1.2372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.7052"
                                 y3="1.3504"
                                 z3="0.6594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.8626"
                                 y3="1.6331"
                                 z3="-1.5747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.6208"
                                 y3="1.2441"
                                 z3="-1.5082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.4799"
                                 y3="-0.5200"
                                 z3="-1.4613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.7660"
                                 y3="1.1792"
                                 z3="0.7282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.6437"
                                 y3="-0.5811"
                                 z3="0.7373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.0445"
                                 y3="-0.8144"
                                 z3="-2.4662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.1136"
                                 y3="1.0630"
                                 z3="-1.3891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.0096"
                                 y3="-0.6989"
                                 z3="-1.3541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.2363"
                                 y3="1.0173"
                                 z3="0.8679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.1804"
                                 y3="-0.7426"
                                 z3="0.8405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.8507"
                                 y3="0.4086"
                                 z3="0.0452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.5901"
                                 y3="-0.7394"
                                 z3="-1.2329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.6568"
                                 y3="1.0196"
                                 z3="-1.1776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.7340"
                                 y3="-0.8536"
                                 z3="0.9949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.8092"
                                 y3="0.9094"
                                 z3="1.0443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.9050"
                                 y3="-1.7527"
                                 z3="1.7718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.1682"
                                 y3="0.9183"
                                 z3="-1.0499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.0784"
                                 y3="-0.8386"
                                 z3="-1.1316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.3131"
                                 y3="-1.0284"
                                 z3="1.0107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.3590"
                                 y3="0.7254"
                                 z3="1.1607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="10.6708"
                                 y3="-0.8743"
                                 z3="-1.0972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.7219"
                                 y3="0.8820"
                                 z3="-0.9291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="12.7938"
                                 y3="-0.1494"
                                 z3="-0.0491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="11.9064"
                                 y3="0.6414"
                                 z3="1.2651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="11.8555"
                                 y3="-1.1246"
                                 z3="1.0948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 28 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.18779999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28O8/c1-2-3-4-5-6-7-8-9-10-12-11-17(16(23)25-12)18(24,15(21)22)13(19)14(20)26-17/h12-13,19,21,24H,2-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,24,23,22,21,20,19,17,15,11,12,13,16,18,14,9,10,4,7,6,8,5,3,2,1/CRV:14.3,15.3,16.3,20.1,22.1,23.1/rA:54OOOOO1OO1O1CCCCCC3CC3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s2s11;s4s10;s2s5s9;s12;s1s7s13;s15;s6s8s10;s17;s19;s20;s21;s22;s23;s24;s25;s11;s11;s12;s13;s15;s15;s17;s17;s3;s19;s19;s20;s20;s4;s21;s21;s22;s22;s6;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6896668 0.0424610 0.0419291</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.08575 -0.08398 -0.06801 0.01258 0.01407 0.04220 0.05339 0.06591 0.07039 0.07256 0.08229 0.08491 0.08815 0.09278 0.09756 0.10124 0.11110 0.11652 0.11935 0.12669 0.12754 0.13614 0.13808 0.14522 0.14637 0.14816 0.15470 0.15757 0.16411 0.16487 0.17010 0.17493 0.17982 0.18488 0.18527 0.18666 0.19148 0.19588 0.19820 0.20108 0.20265 0.20389 0.20818 0.21638 0.21936 0.22820 0.23017 0.23280 0.23924 0.24150 0.24620 0.24989 0.25228 0.25654 0.26397 0.26972 0.27527 0.28050 0.28112 0.28626 0.28886 0.29898 0.30142 0.30447 0.30669 0.30738 0.31249 0.32189 0.32720 0.32845 0.33615 0.34073 0.34503 0.34958 0.35478 0.36343 0.36695 0.37618 0.38229 0.38624 0.39059 0.39334 0.40124 0.40897 0.41518 0.42743 0.42982 0.43244 0.44488 0.45385 0.46361 0.46638 0.47326 0.47731 0.48628 0.49732 0.50378 0.50921 0.51098 0.51720 0.52309 0.53014 0.53390 0.53861 0.54402 0.54612 0.56592 0.57750 0.58228 0.59238 0.59576 0.61591 0.63076 0.65527 0.66375 0.67204 0.69875 0.70344 0.71192 0.72830 0.75115 0.76192 0.78566 0.79890 0.81257 0.81938 0.83141 0.83464 0.85029 0.85891 0.86141 0.86791 0.88079 0.88572 0.90112 0.91343 0.93014 0.93747 0.94636 0.95033 0.95533 0.96763 0.97595 0.98375 0.99083 0.99843 1.00817 1.01050 1.01728 1.02317 1.02971 1.04108 1.05780 1.08118 1.09346 1.09592 1.10056 1.11580 1.12528 1.13048 1.14477 1.14725 1.15216 1.16547 1.16896 1.18513 1.18560 1.19100 1.19620 1.20114 1.21452 1.24415 1.24854 1.26064 1.27846 1.31247 1.32182 1.37334 1.37924 1.43268 1.49013 1.54517 1.60333 1.61870 1.66538 1.72262 1.77037 1.79327 1.82673 1.82891 22.35367 22.41350 22.47237 22.48647 22.51806 22.53663 22.55493 22.56440 22.58741 22.61214 22.63397 22.64565 22.66386 22.66796 22.68429 22.69358 22.70163 22.70288 41.44402 41.48192 41.48918 41.51169 41.52663 41.54611 41.55506 41.57305</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="316">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7204 1.2588 -2.7147</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4517</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-157.7734 -169.9703 -158.3926</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.6255 1.0444 -7.5385</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2720 -7.9249 3.6529 8.6255 1.0444 -7.5385</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-234.1351 -0.8693 -0.0662 25.1502 -92.4734 26.4262 -76.9139 -7.3611 -6.2020 49.4431</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-31280.0753 -1287.3650 -839.4906 732.7898 -603.6023 25.5839 -52.0526 1.7784 0.6136 -5675.1504 -5225.3156 -344.3222 -251.5479 3.8593 70.9879</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.704777"
                                 y3="1.13079"
                                 z3="1.023491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.990296"
                                 y3="-0.491009"
                                 z3="0.771408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.063736"
                                 y3="-0.714351"
                                 z3="-2.120349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.798999"
                                 y3="0.54972"
                                 z3="-0.809261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.744468"
                                 y3="-1.907363"
                                 z3="1.328189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.660032"
                                 y3="-1.321844"
                                 z3="1.100902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.707354"
                                 y3="2.260394"
                                 z3="1.367012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.076803"
                                 y3="-2.743596"
                                 z3="-0.654444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.157825"
                                 y3="0.173413"
                                 z3="-0.001557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.415296"
                                 y3="-0.382589"
                                 z3="-0.762278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.109629"
                                 y3="0.889742"
                                 z3="-0.862662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.822661"
                                 y3="0.806552"
                                 z3="-0.008223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.39539"
                                 y3="0.837609"
                                 z3="-0.673367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.324397"
                                 y3="-0.872771"
                                 z3="0.784007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.488831"
                                 y3="0.725923"
                                 z3="-0.785698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.019945"
                                 y3="1.516067"
                                 z3="0.662062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.741079"
                                 y3="0.675691"
                                 z3="0.117443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.043366"
                                 y3="-1.627577"
                                 z3="-0.098367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.047979"
                                 y3="0.501029"
                                 z3="-0.687038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.306766"
                                 y3="0.45854"
                                 z3="0.208058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.611079"
                                 y3="0.213459"
                                 z3="-0.583389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.869836"
                                 y3="0.1693"
                                 z3="0.311891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="8.170396"
                                 y3="-0.111198"
                                 z3="-0.474477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="9.429581"
                                 y3="-0.158043"
                                 z3="0.420164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="10.728444"
                                 y3="-0.449353"
                                 z3="-0.366045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="11.981417"
                                 y3="-0.496052"
                                 z3="0.535059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.988544"
                                 y3="0.338281"
                                 z3="-1.811328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.390495"
                                 y3="1.931755"
                                 z3="-1.086237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.79528"
                                 y3="1.603743"
                                 z3="0.757512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.145601"
                                 y3="1.504638"
                                 z3="-1.518815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.540382"
                                 y3="1.610879"
                                 z3="-1.453602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.456883"
                                 y3="-0.167407"
                                 z3="-1.440541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.799216"
                                 y3="1.605543"
                                 z3="0.720732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.634012"
                                 y3="-0.160528"
                                 z3="0.835087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.32981"
                                 y3="-1.661156"
                                 z3="-2.288685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.147973"
                                 y3="1.326986"
                                 z3="-1.422592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.989302"
                                 y3="-0.436962"
                                 z3="-1.27775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.391036"
                                 y3="1.411981"
                                 z3="0.770303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.186139"
                                 y3="-0.340727"
                                 z3="0.968781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.163453"
                                 y3="0.268775"
                                 z3="0.069941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.525195"
                                 y3="-0.743313"
                                 z3="-1.140069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.733434"
                                 y3="1.008168"
                                 z3="-1.349103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.737711"
                                 y3="-0.611442"
                                 z3="1.090107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.969381"
                                 y3="1.13318"
                                 z3="0.853735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.94631"
                                 y3="-2.146282"
                                 z3="1.577215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.303866"
                                 y3="0.668083"
                                 z3="-1.254132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.06964"
                                 y3="-1.076024"
                                 z3="-1.014704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.295115"
                                 y3="-0.933478"
                                 z3="1.203387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.536481"
                                 y3="0.808411"
                                 z3="0.956213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="10.620385"
                                 y3="-1.4147"
                                 z3="-0.901801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.861916"
                                 y3="0.326032"
                                 z3="-1.14813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="12.895753"
                                 y3="-0.704548"
                                 z3="-0.050609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="12.128187"
                                 y3="0.467094"
                                 z3="1.059624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="11.885952"
                                 y3="-1.284866"
                                 z3="1.305132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 28 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.18779999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28O8/c1-2-3-4-5-6-7-8-9-10-12-11-17(16(23)25-12)18(24,15(21)22)13(19)14(20)26-17/h12-13,19,21,24H,2-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,24,23,22,21,20,19,17,15,11,12,13,16,18,14,9,10,4,7,6,8,5,3,2,1/CRV:14.3,15.3,16.3,20.1,22.1,23.1/rA:54OOOOO1OO1O1CCCCCC3CC3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s2s11;s4s10;s2s5s9;s12;s1s7s13;s15;s6s8s10;s17;s19;s20;s21;s22;s23;s24;s25;s11;s11;s12;s13;s15;s15;s17;s17;s3;s19;s19;s20;s20;s4;s21;s21;s22;s22;s6;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6488422 0.0414531 0.0408187</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= 281 282 284 284 284 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 22578 NPrTT= 114156 LenC2= 14980 LenP2D= 45926.</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= 316 RedAO= T EigKep= 1.11D-03 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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= 284 284 285 285 285 MxSgAt= 54 MxSgA2= 54.</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">-1302.12323387798</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.33278634775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209552469768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.48638774557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153601397814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.27515426688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.211233478689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.77978323842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.504628971543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.85688089221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077097653793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.86300111525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006120223035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.86366502161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000663906357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.86375430751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089285903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.86376722189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012914385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.86404464861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000277426710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.86404769388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003045280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.86404544867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002245220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.86404847026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003021593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.86404855501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.86404855575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.86404855590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.86404855596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-1302.86404856</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.298828509100e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.779741058879e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.811566735297e+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=      322018 IEndB=      322018 NGot=   939524096 MDV=   939318891</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939318891 LenY=   939218594</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">6.76855320e-01 4.95255764e-01 -1.06805663e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 8 8 8 8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014282328 0.017188706 0.029914662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009404899 -0.023749171 0.018827069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029723880 0.002724946 -0.017780256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020768777 0.006375655 -0.023394051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006792226 -0.025482659 0.014366053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014777349 0.020784405 0.018046087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007808797 0.018487285 0.017451656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012075014 -0.027341590 -0.013923513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016993179 -0.007626461 -0.023793490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004595410 -0.008996990 -0.022291539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006292442 0.006724725 -0.010386741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016669669 0.025344624 -0.022014802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002258804 0.002044949 0.009869595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001475227 -0.006219776 0.003607936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003444414 -0.003365528 0.009060932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011479889 0.014223578 -0.000680003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002982587 -0.000376103 -0.006817971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005660289 0.001433418 0.012780618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001678155 0.001117851 0.008218913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003459855 -0.000115565 -0.004027593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003443891 -0.000760584 0.004643820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000178702 -0.000388422 -0.007723102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002632034 0.000082602 0.004834054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003686034 0.001197378 -0.004430235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002494358 -0.000817944 0.003804265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006045523 0.000016204 -0.001928640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002860385 -0.003757894 -0.003432932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003415560 0.004451470 -0.001868402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000727597 0.004769668 0.004749665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000089237 -0.001200699 -0.007436905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001150976 0.006062072 -0.004184062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003359395 -0.004696916 -0.004833105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000728356 0.006110239 0.005184419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002045577 -0.004564191 0.004202816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013106914 -0.005699244 -0.009592428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000684994 0.006094437 -0.005916860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000262566 -0.006055633 -0.005239708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000804990 0.005953173 0.005568512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000668316 -0.005939395 0.005346175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010443789 -0.004311781 0.016292572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000709044 -0.005935500 -0.005694455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000967240 0.006220374 -0.005328958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000571728 -0.006212502 0.005526721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079515 0.005859598 0.005772262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002042421 -0.009486264 0.008230785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000301930 0.006371657 -0.005325935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000765132 -0.005703549 -0.005742789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000397271 -0.006502994 0.005042050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000451824 0.005558370 0.006073435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000919153 -0.005164283 -0.006495208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000758332 0.006247970 -0.005274568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008069208 -0.000054435 -0.001673730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000752915 0.004848020 0.005435739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000478857 -0.005767299 0.004381171</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029914662</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009606408</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">-1302.90354882385</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90355802864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009204790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90355783224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000196400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90355806107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90355807271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90355807385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90355807404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90355807415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</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">-1302.90355807</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.296829470632e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.690070399953e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.768163712278e+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=      322018 IEndB=      322018 NGot=   939524096 MDV=   939318891</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939318891 LenY=   939218594</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="316">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
                     <array dataType="xsd:string" dictRef="x:label" size="316">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="316">-18.850860 -18.837998 -18.830074 -18.809107 -18.800540 -18.795975 -18.793480 -18.789663 -10.079579 -10.056905 -10.054398 -10.024930 -10.021743 -10.004115 -9.989461 -9.939749 -9.918662 -9.901135 -9.896078 -9.890804 -9.888363 -9.886574 -9.886366 -9.885228 -9.884266 -9.878093 -1.061874 -1.043517 -1.030127 -0.991988 -0.976431 -0.975469 -0.968100 -0.962150 -0.777936 -0.755375 -0.739120 -0.727294 -0.710673 -0.687546 -0.669045 -0.652347 -0.624421 -0.599151 -0.590125 -0.577765 -0.561673 -0.550284 -0.540344 -0.527046 -0.522251 -0.512287 -0.509614 -0.507884 -0.477402 -0.474481 -0.456293 -0.447702 -0.440584 -0.433391 -0.431525 -0.427769 -0.419033 -0.403375 -0.401594 -0.397579 -0.394694 -0.388364 -0.384466 -0.380682 -0.377383 -0.372991 -0.369407 -0.367278 -0.352958 -0.348382 -0.344916 -0.339114 -0.332368 -0.327843 -0.320117 -0.318934 -0.315944 -0.311893 -0.302016 -0.298357 -0.295996 -0.289320 -0.285796 -0.284735 -0.283197 -0.277754 -0.276990 -0.275480 -0.274996 -0.271037 -0.265919 -0.256922 -0.252249 -0.238247 -0.095564 -0.092161 -0.072376 0.004223 0.017868 0.023272 0.032306 0.052378 0.064977 0.069333 0.079775 0.082693 0.086571 0.088865 0.091258 0.097493 0.098249 0.109667 0.112466 0.115514 0.119720 0.121412 0.133532 0.134039 0.137991 0.140787 0.144961 0.146289 0.149397 0.156170 0.159750 0.161564 0.172668 0.175764 0.177860 0.179316 0.183206 0.184960 0.188571 0.192400 0.193564 0.195138 0.196839 0.205718 0.207122 0.210296 0.222904 0.226100 0.227291 0.231523 0.234569 0.238953 0.243125 0.245184 0.251252 0.259515 0.260251 0.266500 0.272025 0.276669 0.279996 0.290997 0.293335 0.296043 0.301348 0.307196 0.310517 0.311713 0.316407 0.323522 0.327881 0.332904 0.337824 0.341339 0.344492 0.353100 0.360746 0.367984 0.375359 0.378048 0.378944 0.383728 0.388027 0.401202 0.412278 0.415792 0.420927 0.424735 0.435322 0.447246 0.453939 0.455128 0.462856 0.463696 0.473081 0.480273 0.487566 0.495073 0.498398 0.504127 0.507124 0.517409 0.522737 0.537768 0.549087 0.550805 0.553207 0.568791 0.582143 0.588643 0.591023 0.609919 0.615228 0.638125 0.663898 0.685233 0.690349 0.696236 0.712580 0.733972 0.746787 0.768057 0.788606 0.800004 0.806075 0.809014 0.820743 0.822670 0.833424 0.842652 0.844859 0.854331 0.864625 0.883569 0.897616 0.914426 0.924609 0.932004 0.938934 0.946854 0.954065 0.962817 0.972718 0.974797 0.983003 0.990921 0.997526 0.999096 1.016107 1.018691 1.024822 1.028192 1.040777 1.043724 1.067003 1.079548 1.085032 1.088619 1.093563 1.102762 1.115919 1.128402 1.137899 1.147587 1.154276 1.166980 1.168770 1.173503 1.174867 1.182311 1.197143 1.206736 1.217523 1.243569 1.268328 1.299434 1.312366 1.340082 1.362558 1.427499 1.499112 1.561294 1.594295 1.633502 1.648150 1.689016 1.750573 1.775710 1.785381 1.823743 22.331813 22.397856 22.452897 22.471047 22.507813 22.530333 22.543447 22.556448 22.582476 22.606398 22.618471 22.632145 22.646717 22.654536 22.670291 22.680844 22.687495 22.691986 41.432651 41.477228 41.486100 41.496691 41.514614 41.529430 41.540217 41.564170</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="316">29.115433 29.115014 29.115197 29.116665 29.116822 29.117486 29.116671 29.116545 15.955930 15.955895 15.955012 15.957222 15.957134 15.957159 15.958748 15.954319 15.956576 15.957715 15.958061 15.958060 15.958100 15.958935 15.958140 15.958165 15.958247 15.957723 2.461637 2.421203 2.521486 2.614309 2.711084 2.635311 2.731966 2.758838 1.829461 1.632327 1.526587 1.388945 1.419307 1.475708 1.626200 1.580154 1.557518 1.722985 1.772154 1.614183 1.765898 1.615659 1.615751 1.633927 1.280059 1.267841 1.544542 1.302892 1.643951 1.698492 1.678751 1.875572 1.851859 1.318384 1.413612 1.595897 0.912646 1.658807 2.146218 1.427637 1.529777 1.743157 1.895525 1.609534 1.300848 1.145525 1.642820 1.698776 1.568317 1.387970 1.321769 1.329844 1.832935 2.273980 1.713595 1.914236 1.163160 2.364245 1.387271 1.525520 1.134578 2.199682 1.212560 2.370561 1.094164 2.315851 1.231713 2.008723 1.279971 1.010962 2.386206 1.644369 2.359106 2.406751 2.361691 2.375444 2.390655 1.722294 2.154887 2.332566 1.965553 2.147967 1.337785 1.658298 1.051050 1.034295 1.700468 1.423371 1.297577 1.610915 1.478856 1.285608 1.235012 1.711621 2.057508 2.189435 1.271074 1.454902 1.651291 1.107498 1.882572 1.589805 0.928689 1.415156 1.645805 1.429742 1.196360 1.506239 1.174616 0.950683 1.406902 1.447542 1.427385 1.303823 1.241478 1.747084 1.137599 1.822757 1.737791 1.503556 1.456341 1.462570 1.594869 1.607469 1.743222 1.848357 1.696486 1.830289 1.882897 2.101874 1.840436 2.047887 1.744217 1.900504 1.261425 1.904581 1.910964 1.528046 1.218080 1.099726 1.204709 2.032728 1.816651 1.572255 1.953002 1.495559 1.697477 1.767040 1.719562 1.915566 1.791799 1.646431 1.957392 1.661078 1.749375 1.751330 1.819654 2.044199 1.826819 1.830034 2.154766 2.206272 2.378335 1.887399 2.649457 2.212808 2.011145 2.261111 2.835568 2.422813 2.405273 2.252883 2.394889 2.086140 2.733142 2.645588 2.435908 1.421507 1.518744 2.120606 1.784328 2.367480 2.208967 2.203878 2.194878 2.317270 2.348135 2.498600 2.054607 2.493408 2.315894 2.325380 2.481036 2.558827 2.651011 2.639486 2.542799 2.697726 2.702574 2.419157 2.828990 2.927170 2.889977 2.839623 2.840040 2.905786 2.745093 2.940353 2.773193 3.014920 2.958852 3.012554 2.932569 3.041524 2.922598 2.851073 2.883046 2.708850 3.048361 3.049841 2.953495 2.884639 3.052410 3.046637 2.664920 2.805721 2.908579 2.842952 2.784020 2.834387 2.617422 2.657912 2.902007 2.691960 2.718461 2.598594 2.741918 3.086138 2.824576 2.583905 2.685737 2.834918 2.611673 2.590127 2.622429 2.885612 2.782517 2.781414 3.027809 3.000442 3.157965 2.903207 2.856314 2.910618 3.001330 2.951181 4.842849 5.065020 5.062794 4.986993 5.237903 5.264995 5.411118 5.282212 57.412401 57.400947 57.398979 57.415085 57.416915 57.408800 57.408927 57.413271 57.413464 57.407230 57.390617 57.399945 57.385742 57.387466 57.381495 57.374874 57.375792 57.371451 105.853213 105.848761 105.847174 105.845153 105.843485 105.839757 105.839898 105.839842</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.296829470632D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9714.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-15T21:33:50.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="316">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="316">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="316">1.13234 0.85923 0.95034 0.90128 1.12926 1.12092 1.19692 0.24375 0.28832 0.34802 1.13234 0.85925 0.95383 0.88281 1.09633 1.12300 1.22607 0.24576 0.27078 0.38998 1.13224 0.85949 0.93841 0.91881 1.13683 1.33174 1.01013 0.34750 0.48633 0.26422 1.13226 0.85948 0.94594 0.89424 1.01006 1.29213 1.17241 0.25817 0.47191 0.34926 1.13250 0.85914 0.97754 0.85638 1.27588 1.06551 1.04824 0.39561 0.26803 0.30501 1.13227 0.85941 0.94847 0.87709 1.21988 1.20622 1.05583 0.44188 0.42158 0.23415 1.13253 0.85912 0.98314 0.83554 1.16992 1.03652 1.17427 0.35805 0.25798 0.34493 1.13252 0.85913 0.98007 0.84038 1.06253 1.07325 1.25081 0.34367 0.22140 0.39053 1.17431 0.81375 0.74223 0.54227 0.91299 0.81784 0.84786 -0.00633 0.00455 0.03015 1.17427 0.81369 0.74038 0.51973 0.90552 0.90306 0.78723 0.10041 -0.00907 0.01464 1.17417 0.81406 0.72271 0.64285 0.85265 0.94692 0.91716 0.04680 0.30259 0.12441 1.17435 0.81395 0.74583 0.54755 0.93114 0.78356 0.87428 -0.01050 0.03658 0.11229 1.17424 0.81397 0.74102 0.56337 0.76481 0.90483 0.96169 0.07615 0.08975 0.25989 1.17448 0.81384 0.80330 0.15368 0.82016 0.85570 0.81989 0.10055 0.10512 0.13438 1.17423 0.81413 0.72634 0.61201 0.86670 0.93340 0.89112 0.05358 0.23486 0.14297 1.17450 0.81390 0.80345 0.23031 0.79928 0.82494 0.86840 0.13415 0.08263 0.12899 1.17424 0.81419 0.72343 0.61345 0.86258 0.93249 0.88658 0.04087 0.21594 0.12751 1.17451 0.81377 0.80258 0.20603 0.78808 0.88731 0.81033 0.20025 0.13290 0.10571 1.17426 0.81419 0.72443 0.60637 0.86834 0.92181 0.88511 0.05110 0.21754 0.14118 1.17426 0.81418 0.72457 0.60576 0.86736 0.92270 0.88408 0.04881 0.21786 0.14101 1.17427 0.81419 0.72489 0.60365 0.86769 0.92087 0.88424 0.04848 0.21350 0.14437 1.17426 0.81419 0.72519 0.60348 0.86752 0.92199 0.88430 0.05052 0.21970 0.13897 1.17427 0.81419 0.72530 0.60205 0.86809 0.92039 0.88412 0.04456 0.20640 0.14335 1.17427 0.81421 0.72624 0.59692 0.86760 0.92031 0.88395 0.03761 0.20030 0.14116 1.17426 0.81426 0.72627 0.58841 0.86393 0.92325 0.88775 0.05017 0.20634 0.13680 1.17422 0.81433 0.72687 0.66873 0.89539 0.92252 0.90419 0.17243 0.23159 0.19071 0.50746 0.19756 0.51327 0.24056 0.52003 0.21800 0.51124 0.15931 0.51634 0.26507 0.51526 0.25939 0.51928 0.28117 0.51659 0.24479 0.48677 0.13002 0.51966 0.28417 0.51934 0.27134 0.51949 0.28072 0.51912 0.27498 0.49026 0.13921 0.51950 0.28047 0.51958 0.28168 0.51921 0.27954 0.51934 0.27985 0.47122 0.12381 0.51929 0.28660 0.51934 0.28366 0.51903 0.28729 0.51905 0.28933 0.51959 0.27997 0.51953 0.28000 0.51629 0.26614 0.51565 0.27265 0.51558 0.27224</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        id="a13"
                        x3="-5.39538986"
                        y3="0.83760921"
                        z3="-0.67336723"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.32439724"
                        y3="-0.87277054"
                        z3="0.78400717"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.48883064"
                        y3="0.72592259"
                        z3="-0.7856978"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.01994524"
                        y3="1.51606683"
                        z3="0.66206174"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.74107906"
                        y3="0.67569075"
                        z3="0.11744253"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.04336578"
                        y3="-1.62757656"
                        z3="-0.09836747"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.04797934"
                        y3="0.5010291"
                        z3="-0.68703759"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.30676573"
                        y3="0.45854044"
                        z3="0.20805759"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.61107935"
                        y3="0.21345875"
                        z3="-0.5833892"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.86983613"
                        y3="0.16930047"
                        z3="0.31189081"/>
                  <atom elementType="C"
                        id="a23"
                        x3="8.17039592"
                        y3="-0.11119818"
                        z3="-0.47447748"/>
                  <atom elementType="C"
                        id="a24"
                        x3="9.42958094"
                        y3="-0.1580433"
                        z3="0.42016381"/>
                  <atom elementType="C"
                        id="a25"
                        x3="10.72844357"
                        y3="-0.44935342"
                        z3="-0.36604498"/>
                  <atom elementType="C"
                        id="a26"
                        x3="11.98141697"
                        y3="-0.49605208"
                        z3="0.53505939"/>
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                        id="a27"
                        x3="-1.98854362"
                        y3="0.338281"
                        z3="-1.81132766"/>
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                        id="a28"
                        x3="-2.39049475"
                        y3="1.93175488"
                        z3="-1.08623734"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.79527978"
                        y3="1.60374327"
                        z3="0.75751234"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.14560066"
                        y3="1.50463842"
                        z3="-1.51881498"/>
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                        id="a31"
                        x3="0.5403824"
                        y3="1.61087887"
                        z3="-1.45360209"/>
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                        id="a32"
                        x3="0.45688345"
                        y3="-0.16740724"
                        z3="-1.44054105"/>
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                        id="a33"
                        x3="1.79921608"
                        y3="1.60554339"
                        z3="0.7207317"/>
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                        id="a34"
                        x3="1.63401212"
                        y3="-0.16052787"
                        z3="0.83508682"/>
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                        x3="-4.32980982"
                        y3="-1.66115623"
                        z3="-2.28868535"/>
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                        id="a36"
                        x3="3.1479726"
                        y3="1.3269861"
                        z3="-1.42259187"/>
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                        id="a37"
                        x3="2.98930172"
                        y3="-0.43696223"
                        z3="-1.27775036"/>
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                        id="a38"
                        x3="4.39103636"
                        y3="1.4119805"
                        z3="0.77030314"/>
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                        id="a39"
                        x3="4.18613902"
                        y3="-0.34072674"
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                  <atom elementType="H"
                        id="a40"
                        x3="-7.16345304"
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                        z3="0.06994134"/>
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                        id="a41"
                        x3="5.52519455"
                        y3="-0.74331304"
                        z3="-1.14006865"/>
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                        id="a42"
                        x3="5.7334337"
                        y3="1.00816844"
                        z3="-1.34910307"/>
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                        id="a43"
                        x3="6.73771135"
                        y3="-0.61144153"
                        z3="1.09010737"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.9693814"
                        y3="1.13317951"
                        z3="0.85373455"/>
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                        id="a45"
                        x3="-5.94631011"
                        y3="-2.14628158"
                        z3="1.57721468"/>
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                        id="a46"
                        x3="8.30386604"
                        y3="0.66808346"
                        z3="-1.25413151"/>
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                        id="a47"
                        x3="8.06963987"
                        y3="-1.07602402"
                        z3="-1.01470443"/>
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                        id="a48"
                        x3="9.29511502"
                        y3="-0.93347827"
                        z3="1.20338736"/>
                  <atom elementType="H"
                        id="a49"
                        x3="9.53648126"
                        y3="0.80841088"
                        z3="0.95621341"/>
                  <atom elementType="H"
                        id="a50"
                        x3="10.62038538"
                        y3="-1.41469969"
                        z3="-0.90180097"/>
                  <atom elementType="H"
                        id="a51"
                        x3="10.86191636"
                        y3="0.32603179"
                        z3="-1.14813029"/>
                  <atom elementType="H"
                        id="a52"
                        x3="12.89575285"
                        y3="-0.70454756"
                        z3="-0.05060917"/>
                  <atom elementType="H"
                        id="a53"
                        x3="12.12818719"
                        y3="0.46709435"
                        z3="1.05962417"/>
                  <atom elementType="H"
                        id="a54"
                        x3="11.88595156"
                        y3="-1.28486578"
                        z3="1.30513218"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.18779999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H28O8/c1-2-3-4-5-6-7-8-9-10-12-11-17(16(23)25-12)18(24,15(21)22)13(19)14(20)26-17/h12-13,19,21,24H,2-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,24,23,22,21,20,19,17,15,11,12,13,16,18,14,9,10,4,7,6,8,5,3,2,1/CRV:14.3,15.3,16.3,20.1,22.1,23.1/rA:54OOOOO1OO1O1CCCCCC3CC3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s2s11;s4s10;s2s5s9;s12;s1s7s13;s15;s6s8s10;s17;s19;s20;s21;s22;s23;s24;s25;s11;s11;s12;s13;s15;s15;s17;s17;s3;s19;s19;s20;s20;s4;s21;s21;s22;s22;s6;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131944</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jul-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">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H28O8)]</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="-3.70478"
                        y3="1.13079"
                        z3="1.02349"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9903"
                        y3="-0.49101"
                        z3="0.77141"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.06374"
                        y3="-0.71435"
                        z3="-2.12035"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.7990"
                        y3="0.54972"
                        z3="-0.80926"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.74447"
                        y3="-1.90736"
                        z3="1.32819"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.66003"
                        y3="-1.32184"
                        z3="1.1009"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.70735"
                        y3="2.26039"
                        z3="1.36701"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.0768"
                        y3="-2.7436"
                        z3="-0.65444"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.15782"
                        y3="0.17341"
                        z3="-0.00156"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.4153"
                        y3="-0.38259"
                        z3="-0.76228"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.10963"
                        y3="0.88974"
                        z3="-0.86266"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.82266"
                        y3="0.80655"
                        z3="-0.00822"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.39539"
                        y3="0.83761"
                        z3="-0.67337"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3244"
                        y3="-0.87277"
                        z3="0.78401"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.48883"
                        y3="0.72592"
                        z3="-0.7857"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.01994"
                        y3="1.51607"
                        z3="0.66206"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.74108"
                        y3="0.67569"
                        z3="0.11744"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.04337"
                        y3="-1.62758"
                        z3="-0.09837"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.04798"
                        y3="0.50103"
                        z3="-0.68704"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.30677"
                        y3="0.45854"
                        z3="0.20806"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.61108"
                        y3="0.21346"
                        z3="-0.58339"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.86984"
                        y3="0.1693"
                        z3="0.31189"/>
                  <atom elementType="C"
                        id="a23"
                        x3="8.1704"
                        y3="-0.1112"
                        z3="-0.47448"/>
                  <atom elementType="C"
                        id="a24"
                        x3="9.42958"
                        y3="-0.15804"
                        z3="0.42016"/>
                  <atom elementType="C"
                        id="a25"
                        x3="10.72844"
                        y3="-0.44935"
                        z3="-0.36605"/>
                  <atom elementType="C"
                        id="a26"
                        x3="11.98142"
                        y3="-0.49605"
                        z3="0.53506"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.98854"
                        y3="0.33828"
                        z3="-1.81133"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.3905"
                        y3="1.93176"
                        z3="-1.08624"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.79528"
                        y3="1.60374"
                        z3="0.75751"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.1456"
                        y3="1.50464"
                        z3="-1.51882"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.54038"
                        y3="1.61088"
                        z3="-1.4536"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.45688"
                        y3="-0.16741"
                        z3="-1.44054"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.79922"
                        y3="1.60554"
                        z3="0.72073"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.63401"
                        y3="-0.16053"
                        z3="0.83509"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.32981"
                        y3="-1.66116"
                        z3="-2.28869"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.14797"
                        y3="1.32699"
                        z3="-1.42259"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.9893"
                        y3="-0.43696"
                        z3="-1.27775"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.39104"
                        y3="1.41198"
                        z3="0.7703"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.18614"
                        y3="-0.34073"
                        z3="0.96878"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.16345"
                        y3="0.26878"
                        z3="0.06994"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.5252"
                        y3="-0.74331"
                        z3="-1.14007"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.73343"
                        y3="1.00817"
                        z3="-1.3491"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.73771"
                        y3="-0.61144"
                        z3="1.09011"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.96938"
                        y3="1.13318"
                        z3="0.85374"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.94631"
                        y3="-2.14628"
                        z3="1.57722"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.30387"
                        y3="0.66808"
                        z3="-1.25413"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.06964"
                        y3="-1.07602"
                        z3="-1.0147"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.29512"
                        y3="-0.93348"
                        z3="1.20339"/>
                  <atom elementType="H"
                        id="a49"
                        x3="9.53648"
                        y3="0.80841"
                        z3="0.95621"/>
                  <atom elementType="H"
                        id="a50"
                        x3="10.62039"
                        y3="-1.4147"
                        z3="-0.9018"/>
                  <atom elementType="H"
                        id="a51"
                        x3="10.86192"
                        y3="0.32603"
                        z3="-1.14813"/>
                  <atom elementType="H"
                        id="a52"
                        x3="12.89575"
                        y3="-0.70455"
                        z3="-0.05061"/>
                  <atom elementType="H"
                        id="a53"
                        x3="12.12819"
                        y3="0.46709"
                        z3="1.05962"/>
                  <atom elementType="H"
                        id="a54"
                        x3="11.88595"
                        y3="-1.28487"
                        z3="1.30513"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C 18 H 28 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.18779999999975</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/C18H28O8/c1-2-3-4-5-6-7-8-9-10-12-11-17(16(23)25-12)18(24,15(21)22)13(19)14(20)26-17/h12-13,19,21,24H,2-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,24,23,22,21,20,19,17,15,11,12,13,16,18,14,9,10,4,7,6,8,5,3,2,1/CRV:14.3,15.3,16.3,20.1,22.1,23.1/rA:54OOOOO1OO1O1CCCCCC3CC3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s2s11;s4s10;s2s5s9;s12;s1s7s13;s15;s6s8s10;s17;s19;s20;s21;s22;s23;s24;s25;s11;s11;s12;s13;s15;s15;s17;s17;s3;s19;s19;s20;s20;s4;s21;s21;s22;s22;s6;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15746.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=000131944-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">000131944</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="54">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000328 0.000071 0.062713 0.022815</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">-2.848900e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2322.1736797915</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">736</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">C18H28O8</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="-3.88481"
                                 y3="-1.236879"
                                 z3="-0.954919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.172202"
                                 y3="0.402779"
                                 z3="-0.83055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.2496"
                                 y3="0.854315"
                                 z3="2.030204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.981957"
                                 y3="-0.513808"
                                 z3="0.821504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.926998"
                                 y3="1.768016"
                                 z3="-1.501373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.842296"
                                 y3="1.199565"
                                 z3="-1.231359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.885864"
                                 y3="-2.392522"
                                 z3="-1.20908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.262696"
                                 y3="2.75826"
                                 z3="0.404889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.340098"
                                 y3="-0.199726"
                                 z3="-0.009375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.599083"
                                 y3="0.414228"
                                 z3="0.702724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.292338"
                                 y3="-0.84351"
                                 z3="0.907732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.004344"
                                 y3="-0.827828"
                                 z3="0.050937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.577899"
                                 y3="-0.8102"
                                 z3="0.710868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.506649"
                                 y3="0.780893"
                                 z3="-0.875379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.306062"
                                 y3="-0.683663"
                                 z3="0.821024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.200078"
                                 y3="-1.593281"
                                 z3="-0.565326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.559431"
                                 y3="-0.70478"
                                 z3="-0.081712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.227476"
                                 y3="1.601237"
                                 z3="-0.059756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.865121"
                                 y3="-0.464722"
                                 z3="0.707739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.125026"
                                 y3="-0.492904"
                                 z3="-0.186348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.428078"
                                 y3="-0.183704"
                                 z3="0.584454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.687952"
                                 y3="-0.210236"
                                 z3="-0.30995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.987224"
                                 y3="0.133855"
                                 z3="0.452942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="9.247523"
                                 y3="0.110052"
                                 z3="-0.441041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="10.545088"
                                 y3="0.464906"
                                 z3="0.320822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="11.799183"
                                 y3="0.440432"
                                 z3="-0.579598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.173008"
                                 y3="-0.217542"
                                 z3="1.80921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.572502"
                                 y3="-1.864506"
                                 z3="1.213898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.975211"
                                 y3="-1.68389"
                                 z3="-0.648293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.328572"
                                 y3="-1.40694"
                                 z3="1.60744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.357589"
                                 y3="-1.512089"
                                 z3="1.55788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.272415"
                                 y3="0.25932"
                                 z3="1.401996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.619235"
                                 y3="-1.680001"
                                 z3="-0.608332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.452499"
                                 y3="0.071014"
                                 z3="-0.864302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.516792"
                                 y3="1.811298"
                                 z3="2.121662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.964947"
                                 y3="-1.228857"
                                 z3="1.507349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.804785"
                                 y3="0.517601"
                                 z3="1.221169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.210932"
                                 y3="-1.488315"
                                 z3="-0.670132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.004625"
                                 y3="0.242585"
                                 z3="-1.008928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.345538"
                                 y3="-0.304736"
                                 z3="-0.077857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.340562"
                                 y3="0.814579"
                                 z3="1.062422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.550196"
                                 y3="-0.914247"
                                 z3="1.411645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.556093"
                                 y3="0.505371"
                                 z3="-1.148493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.789117"
                                 y3="-1.214399"
                                 z3="-0.772542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.12874"
                                 y3="1.982801"
                                 z3="-1.772669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.120425"
                                 y3="-0.580179"
                                 z3="1.292803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.88485"
                                 y3="1.13883"
                                 z3="0.913844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.113334"
                                 y3="0.819965"
                                 z3="-1.284152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.356037"
                                 y3="-0.896203"
                                 z3="-0.897641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="10.435416"
                                 y3="1.470034"
                                 z3="0.777218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.678283"
                                 y3="-0.245049"
                                 z3="1.162793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="12.71256"
                                 y3="0.696235"
                                 z3="-0.011448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="11.947549"
                                 y3="-0.561562"
                                 z3="-1.024969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="11.703966"
                                 y3="1.164778"
                                 z3="-1.410628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 28 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.18779999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28O8/c1-2-3-4-5-6-7-8-9-10-12-11-17(16(23)25-12)18(24,15(21)22)13(19)14(20)26-17/h12-13,19,21,24H,2-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,24,23,22,21,20,19,17,15,11,12,13,16,18,14,9,10,4,7,6,8,5,3,2,1/CRV:14.3,15.3,16.3,20.1,22.1,23.1/rA:54OOOOO1OO1O1CCCCCC3CC3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s2s11;s4s10;s2s5s9;s12;s1s7s13;s15;s6s8s10;s17;s19;s20;s21;s22;s23;s24;s25;s11;s11;s12;s13;s15;s15;s17;s17;s3;s19;s19;s20;s20;s4;s21;s21;s22;s22;s6;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6488422 0.0414531 0.0408187</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= 22578 NPrTT= 114156 LenC2= 14980 LenP2D= 45926.</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= 316 RedAO= T EigKep= 1.11D-03 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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= 282 282 283 283 283 MxSgAt= 54 MxSgA2= 54.</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">-1302.18993606517</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.37297698176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183040916589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.48659150377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113614522008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.31800350546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.168587998314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.83156883570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.513565330244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.89377270606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062203870363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90192634514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008153639072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90303300505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001106659909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90314366081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110655763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90316375139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020090586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90353679014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000373038746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90353751651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000726367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90353748648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90353943727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001950782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90353954507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90353954706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90353954729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90353954745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90353954747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1302.90353955</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.296829715749e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.690070814141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.768163879053e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      322546 IEndB=      322546 NGot=   939524096 MDV=   939318363</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939318363 LenY=   939218066</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 939523236 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 550000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 2.46D+02 3.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 1.42D+02 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 4.28D-01 8.56D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">161 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 3.29D-04 1.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 6.66D-08 1.55D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 5.13D-12 1.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 1.77D-15 2.93D-09.</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 758 with 165 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 220.43 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">286.837 0.022 193.640 8.585 1.721 180.801</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">367.426 0.790 370.983 26.600 11.637 329.083</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">PT6587.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-15T22:02:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-18.85086 -18.83799 -18.83007 -18.80911 -18.80053 -18.79597 -18.79348 -18.78967 -10.07958 -10.05690 -10.05440 -10.02493 -10.02174 -10.00412 -9.98946 -9.93975 -9.91866 -9.90114 -9.89608 -9.89080 -9.88836 -9.88657 -9.88636 -9.88522 -9.88426 -9.87809 -1.06188 -1.04352 -1.03013 -0.99199 -0.97643 -0.97547 -0.96810 -0.96215 -0.77794 -0.75538 -0.73912 -0.72729 -0.71067 -0.68755 -0.66905 -0.65235 -0.62442 -0.59915 -0.59012 -0.57776 -0.56167 -0.55028 -0.54034 -0.52704 -0.52225 -0.51228 -0.50961 -0.50788 -0.47740 -0.47448 -0.45629 -0.44770 -0.44058 -0.43339 -0.43152 -0.42777 -0.41903 -0.40337 -0.40159 -0.39758 -0.39469 -0.38836 -0.38447 -0.38068 -0.37738 -0.37299 -0.36941 -0.36728 -0.35296 -0.34838 -0.34492 -0.33911 -0.33237 -0.32784 -0.32012 -0.31893 -0.31594 -0.31189 -0.30202 -0.29836 -0.29599 -0.28932 -0.28580 -0.28473 -0.28320 -0.27775 -0.27699 -0.27548 -0.27499 -0.27104 -0.26592 -0.25692 -0.25225 -0.23825</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.09557 -0.09216 -0.07238 0.00422 0.01788 0.02328 0.03230 0.05238 0.06498 0.06934 0.07978 0.08269 0.08657 0.08886 0.09126 0.09750 0.09825 0.10967 0.11247 0.11552 0.11972 0.12142 0.13354 0.13404 0.13799 0.14079 0.14497 0.14630 0.14939 0.15617 0.15975 0.16156 0.17267 0.17577 0.17786 0.17932 0.18321 0.18496 0.18857 0.19241 0.19357 0.19515 0.19684 0.20572 0.20712 0.21031 0.22291 0.22611 0.22729 0.23153 0.23458 0.23896 0.24313 0.24520 0.25127 0.25952 0.26026 0.26652 0.27203 0.27668 0.28000 0.29102 0.29334 0.29605 0.30135 0.30721 0.31053 0.31172 0.31641 0.32355 0.32789 0.33292 0.33784 0.34135 0.34451 0.35312 0.36075 0.36801 0.37536 0.37805 0.37895 0.38373 0.38803 0.40123 0.41231 0.41581 0.42094 0.42474 0.43533 0.44725 0.45395 0.45512 0.46285 0.46371 0.47309 0.48027 0.48757 0.49508 0.49840 0.50414 0.50712 0.51741 0.52274 0.53777 0.54909 0.55080 0.55322 0.56880 0.58214 0.58865 0.59103 0.60992 0.61523 0.63813 0.66390 0.68524 0.69035 0.69624 0.71257 0.73397 0.74680 0.76807 0.78860 0.80003 0.80609 0.80901 0.82074 0.82268 0.83344 0.84265 0.84487 0.85433 0.86464 0.88358 0.89763 0.91444 0.92461 0.93200 0.93894 0.94686 0.95408 0.96282 0.97272 0.97480 0.98301 0.99093 0.99753 0.99910 1.01611 1.01870 1.02483 1.02820 1.04078 1.04374 1.06702 1.07955 1.08503 1.08862 1.09357 1.10277 1.11592 1.12840 1.13791 1.14762 1.15429 1.16698 1.16877 1.17351 1.17487 1.18232 1.19715 1.20675 1.21754 1.24358 1.26834 1.29945 1.31238 1.34009 1.36256 1.42750 1.49911 1.56129 1.59430 1.63352 1.64816 1.68902 1.75058 1.77572 1.78540 1.82374 22.33181 22.39786 22.45290 22.47105 22.50782 22.53033 22.54345 22.55645 22.58248 22.60640 22.61847 22.63215 22.64672 22.65454 22.67029 22.68085 22.68750 22.69199 41.43265 41.47723 41.48610 41.49669 41.51462 41.52944 41.54022 41.56417</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.207943 -0.212212 -0.449472 -0.406641 -0.205242 -0.415148 -0.164148 -0.217504 0.105883 0.058602 -0.512057 -0.010984 -0.246440 0.228324 -0.429171 0.156357 -0.377922 0.155069 -0.389101 -0.388638 -0.385269 -0.382506 -0.372821 -0.353580 -0.356598 -0.696353 0.287748 0.250266 0.258583 0.309383 0.213324 0.221631 0.194251 0.231825 0.385529 0.193341 0.199143 0.196439 0.198824 0.371253 0.194009 0.193680 0.193170 0.193112 0.410292 0.189489 0.189601 0.188244 0.187956 0.194949 0.194519 0.215287 0.209648 0.210019</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O O O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.207943 -0.212212 -0.063942 -0.035388 -0.205242 -0.004856 -0.164148 -0.217504 0.105883 0.058602 0.025957 0.247599 0.062942 0.228324 0.005784 0.156357 0.048154 0.155069 0.003384 0.006625 0.002419 0.003776 0.006269 0.022620 0.032871 -0.061399</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.01474554e+00 -1.91916169e-01 8.04137697e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.86837042e+02 2.17389601e-02 1.93639868e+02 8.58458412e+00 1.72052793e+00 1.80801258e+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">-4.8911 -0.0017 0.0010 0.0013 2.6457 6.2192 12.5472 17.5484 32.3674</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">12.3069 16.8805 32.3060 43.3958 47.4276 58.2292 72.3579 77.6028 83.5358 91.6098 103.4652 109.4250 119.2901 120.8549 138.7431 139.7544 152.4882 157.2367 162.5754 163.9518 192.5219 225.5966 230.7512 237.6820 239.8029 247.6281 286.5610 315.8269 323.6475 327.7410 342.4064 368.5804 381.5672 412.7118 414.8943 438.0879 451.2701 478.5440 490.3891 501.4924 507.4379 569.8582 577.3569 587.5883 617.4655 626.5434 646.0789 692.4272 721.9065 723.7763 727.0298 731.2516 739.5709 750.1366 784.1473 810.3420 833.7287 850.9276 867.6306 886.1295 887.4484 902.2382 947.3085 970.7736 983.7873 988.3605 1005.8025 1014.7119 1021.0678 1024.5148 1035.0904 1042.9071 1055.2327 1057.8432 1073.2153 1078.1579 1080.5608 1081.5487 1084.4356 1087.6469 1114.8784 1126.4725 1141.7930 1148.0082 1160.1163 1183.7390 1198.6439 1210.7219 1212.1600 1216.8457 1240.8574 1242.5843 1259.1775 1266.2088 1267.4878 1278.9405 1285.6832 1288.0649 1288.6566 1295.8552 1296.8211 1304.4086 1308.5672 1312.2870 1326.8213 1344.2740 1354.5442 1356.5758 1360.1786 1369.6418 1373.0832 1379.0535 1388.5067 1440.9821 1449.2712 1460.9091 1461.3273 1464.4985 1465.5074 1470.6971 1475.9670 1476.6756 1481.7515 1486.4648 1489.2033 1655.5093 1688.3658 1723.9781 2949.1248 2949.6306 2951.7009 2952.4000 2957.2208 2963.0373 2967.6437 2968.6531 2971.7703 2972.9870 2983.5159 2987.5910 2993.8662 3002.9969 3014.7830 3019.0272 3028.6083 3029.9675 3036.0229 3039.4836 3041.6689 3054.0061 3068.3964 3070.5004 3102.4919 3452.1511 3538.1367 3546.3984</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">6.0508 5.1061 4.6235 3.5178 1.7196 5.7865 5.7217 2.0037 2.8747 5.0157 4.9918 3.4048 2.8816 2.6317 4.8741 3.4620 2.0960 2.3331 4.2595 3.6816 6.3967 1.1427 7.8023 3.3345 3.9345 4.4938 3.8347 4.9296 2.7809 2.2809 2.9641 3.2316 3.3785 1.8035 2.9185 5.2980 3.1736 3.0945 3.4964 3.1570 1.9652 4.7140 6.0275 5.3957 4.3003 3.9892 4.7490 5.8436 1.0599 1.0894 4.9603 1.1580 4.5139 1.1788 1.3418 3.1655 1.7480 2.4022 7.7894 2.9772 1.9041 1.5749 1.7173 1.7952 4.3128 4.0874 3.9161 2.0936 2.2305 4.0078 2.2751 2.8024 3.0826 4.3559 2.4630 2.2997 2.2728 2.2055 2.7223 2.8853 2.5649 3.1112 2.8292 3.1749 2.5265 1.8234 1.4322 1.4595 1.5549 1.4401 1.3172 1.3512 1.4925 1.3121 1.2717 1.0210 1.1802 1.1712 1.2300 1.0920 1.1551 1.6379 1.3870 1.3313 1.4193 1.4581 1.6331 1.6478 1.6315 1.4436 1.5445 1.5362 1.2178 1.0888 1.0839 1.0734 1.0743 1.0654 1.0741 1.0807 1.0627 1.0607 1.0863 1.0923 1.0958 10.1534 12.7068 12.9092 1.0589 1.0586 1.0592 1.0593 1.0595 1.0594 1.0612 1.0591 1.0365 1.0632 1.0962 1.0972 1.0989 1.1014 1.0992 1.0977 1.0872 1.0757 1.0946 1.0829 1.1033 1.1024 1.1007 1.0992 1.1039 1.0653 1.0647 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0005 0.0009 0.0028 0.0039 0.0023 0.0116 0.0177 0.0071 0.0118 0.0248 0.0315 0.0240 0.0242 0.0226 0.0553 0.0398 0.0287 0.0340 0.0663 0.0583 0.1397 0.0343 0.2448 0.1110 0.1333 0.1624 0.1855 0.2897 0.1716 0.1444 0.2048 0.2587 0.2898 0.1810 0.2960 0.5991 0.3808 0.4175 0.4954 0.4678 0.2981 0.9019 1.1838 1.0976 0.9660 0.9227 1.1680 1.6507 0.3255 0.3362 1.5448 0.3648 1.4547 0.3908 0.4861 1.2247 0.7159 1.0248 3.4548 1.3774 0.8835 0.7554 0.9080 0.9968 2.4593 2.3525 2.3341 1.2701 1.3701 2.4785 1.4361 1.7959 2.0224 2.8719 1.6714 1.5750 1.5635 1.5200 1.8862 2.0110 1.8783 2.3261 2.1731 2.4653 2.0034 1.5054 1.2124 1.2605 1.3461 1.2563 1.1949 1.2292 1.3943 1.2395 1.2037 0.9840 1.1494 1.1449 1.2034 1.0804 1.1445 1.6419 1.3993 1.3507 1.4721 1.5525 1.7655 1.7867 1.7784 1.5956 1.7156 1.7213 1.3833 1.3320 1.3414 1.3498 1.3517 1.3463 1.3591 1.3772 1.3640 1.3627 1.4052 1.4219 1.4318 16.3956 21.3413 22.6055 5.4263 5.4267 5.4371 5.4404 5.4592 5.4800 5.5067 5.4995 5.3930 5.5365 5.7493 5.7698 5.8033 5.8519 5.8863 5.8948 5.8757 5.8183 5.9446 5.8946 6.0142 6.0581 6.1058 6.1061 6.2606 7.4801 7.8529 7.8974</array>
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</module>
