<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000068118</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-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="-3.2527"
                        y3="-1.5111"
                        z3="-0.0224"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.9197"
                        y3="-3.6883"
                        z3="-0.3853"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.5450"
                        y3="1.3134"
                        z3="-0.3748"/>
                  <atom elementType="C" id="a4" x3="2.8752" y3="1.3099" z3="0.3804"/>
                  <atom elementType="C" id="a5" x3="0.5197" y3="2.2191" z3="0.3091"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.9113"
                        y3="0.4294"
                        z3="-0.3219"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.8003"
                        y3="2.2471"
                        z3="-0.4643"/>
                  <atom elementType="C" id="a8" x3="5.2510" y3="0.4536" z3="0.4172"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8345"
                        y3="3.1247"
                        z3="0.2422"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.3334"
                        y3="-0.3942"
                        z3="-0.2568"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.1725"
                        y3="3.2147"
                        z3="-0.4938"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.6933"
                        y3="-0.3118"
                        z3="0.4401"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.9270"
                        y3="1.8994"
                        z3="-0.7306"/>
                  <atom elementType="C"
                        id="a14"
                        x3="8.7314"
                        y3="-1.1862"
                        z3="-0.2670"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.2640"
                        y3="1.0993"
                        z3="0.5364"/>
                  <atom elementType="C"
                        id="a16"
                        x3="10.1005"
                        y3="-1.0765"
                        z3="0.4036"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.1524"
                        y3="-0.1029"
                        z3="0.3343"/>
                  <atom elementType="C"
                        id="a18"
                        x3="11.1421"
                        y3="-1.9186"
                        z3="-0.3156"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.6049"
                        y3="-1.3571"
                        z3="0.0638"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.5360"
                        y3="0.0501"
                        z3="0.4211"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.4413"
                        y3="-2.4583"
                        z3="-0.1200"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.3724"
                        y3="-1.0508"
                        z3="0.2374"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.8251"
                        y3="-2.3050"
                        z3="-0.0332"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.1527"
                        y3="0.2909"
                        z3="-0.4341"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.7084"
                        y3="1.6573"
                        z3="-1.4035"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.7171"
                        y3="0.9483"
                        z3="1.4037"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.2565"
                        y3="2.3357"
                        z3="0.4550"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.9202"
                        y3="3.2372"
                        z3="0.3866"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.3412"
                        y3="1.8627"
                        z3="1.3309"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.0562"
                        y3="0.7801"
                        z3="-1.3509"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.5427"
                        y3="-0.6018"
                        z3="-0.3799"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.1793"
                        y3="1.2234"
                        z3="-0.5585"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.6279"
                        y3="2.6253"
                        z3="-1.4790"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.1063"
                        y3="0.0988"
                        z3="1.4452"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.6035"
                        y3="1.4903"
                        z3="0.4873"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.4315"
                        y3="4.1400"
                        z3="0.3468"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.0004"
                        y3="2.7535"
                        z3="1.2604"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.4443"
                        y3="-0.0694"
                        z3="-1.2989"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.0013"
                        y3="-1.4395"
                        z3="-0.2852"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.8266"
                        y3="3.8913"
                        z3="0.0707"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.0070"
                        y3="3.6937"
                        z3="-1.4671"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.5910"
                        y3="-0.6316"
                        z3="1.4840"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.0340"
                        y3="0.7306"
                        z3="0.4522"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.8608"
                        y3="2.1402"
                        z3="-1.2557"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.3565"
                        y3="1.2676"
                        z3="-1.4218"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.3997"
                        y3="-2.2316"
                        z3="-0.2591"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.8131"
                        y3="-0.8810"
                        z3="-1.3174"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.3498"
                        y3="0.8100"
                        z3="1.0680"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.7698"
                        y3="1.7756"
                        z3="1.2402"/>
                  <atom elementType="H"
                        id="a50"
                        x3="10.0307"
                        y3="-1.4028"
                        z3="1.4477"/>
                  <atom elementType="H"
                        id="a51"
                        x3="10.4290"
                        y3="-0.0306"
                        z3="0.4117"/>
                  <atom elementType="H"
                        id="a52"
                        x3="11.2601"
                        y3="-1.5941"
                        z3="-1.3545"/>
                  <atom elementType="H"
                        id="a53"
                        x3="10.8594"
                        y3="-2.9762"
                        z3="-0.3157"/>
                  <atom elementType="H"
                        id="a54"
                        x3="12.1130"
                        y3="-1.8265"
                        z3="0.1812"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.9763"
                        y3="1.0219"
                        z3="0.6287"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.4499"
                        y3="-0.9314"
                        z3="0.3042"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.4884"
                        y3="-3.1541"
                        z3="-0.1745"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-2.8182"
                        y3="-0.6603"
                        z3="-0.1880"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.6471"
                        y3="-4.3268"
                        z3="-0.4821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a58" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a51" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a55" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
               </bondArray>
               <formula concise="C 21 H 36 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</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/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,14,12,10,8,6,4,3,5,7,9,11,13,22,15,20,23,17,21,19,2,1/CRV:15.3,17.3,18.3,19.3,20.3,21.3/rA:59OOCCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s17;s2s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;s22;s23;s1;s2;/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-17435.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=000068118.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000068118</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">19 58 21 59 4 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 18 50 51 19 20 52 53 54 21 22 55 23 23 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.3637 0.9696 1.3621 0.9727 1.5296 1.5295 1.0968 1.0969 1.5304 1.0968 1.0969 1.5301 1.0968 1.0968 1.5302 1.0967 1.0966 1.5293 1.0957 1.0965 1.5312 1.0971 1.0972 1.5297 1.0974 1.0964 1.5303 1.0972 1.0972 1.5347 1.0974 1.0973 1.5304 1.0966 1.0967 1.5359 1.098 1.0965 1.5285 1.0968 1.0969 1.5084 1.0964 1.0993 1.5203 1.0961 1.0963 1.395 1.3947 1.0948 1.0947 1.0945 1.395 1.3947 1.0869 1.395 1.3949 1.0862 1.0867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">19 21 4 4 4 5 5 24 3 3 3 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 10 10 10 14 14 42 11 11 11 15 15 44 12 12 12 16 16 46 13 13 13 17 17 48 14 14 14 18 18 50 15 15 19 16 16 16 52 52 53 1 1 17 17 17 22 2 2 19 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">58 59 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 17 48 49 48 49 49 18 50 51 50 51 51 19 20 20 52 53 54 53 54 54 17 21 21 22 55 55 19 23 23 23 56 56 22 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="110">110.8588 109.0122 111.3187 109.6097 109.5233 109.6615 109.4846 107.1494 111.3156 109.6358 109.4952 109.6378 109.5069 107.1562 111.2925 109.6633 109.4663 109.4959 109.6597 107.1716 111.2216 109.6357 109.7388 109.4169 109.5532 107.1859 111.123 108.9512 109.7797 109.9958 109.6265 107.2823 113.4226 109.3897 109.0904 109.0642 108.9145 106.7423 113.7646 109.0638 109.6981 108.2188 109.5357 106.2781 113.4476 109.0034 108.9615 109.0737 109.395 106.7415 116.9891 108.0666 108.694 108.3451 108.1433 106.0823 111.1989 109.5679 109.4062 109.6632 109.7198 107.1975 115.2798 107.6936 109.5897 108.792 109.5113 105.5076 111.338 109.6398 109.5115 109.6422 109.479 107.1353 115.7137 110.7614 107.9747 110.2278 107.7638 103.6244 111.4931 109.8473 109.884 109.2294 109.0649 107.22 120.7561 119.2411 120.0029 111.0133 110.9918 110.2685 108.3065 108.0702 108.0839 120.1969 119.8055 119.9976 120.0073 120.7857 119.2068 120.5904 119.4211 119.9885 119.9976 120.0024 120.0 120.0062 120.7663 119.2275</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="160">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="160">58 58 59 59 5 5 5 24 24 24 25 25 25 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 11 11 11 44 44 44 45 45 45 12 12 12 46 46 46 47 47 47 13 13 48 48 49 49 14 14 14 50 50 50 51 51 51 15 15 20 20 15 15 19 19 1 1 17 17 17 17 55 55 2 2 19 19 20 20 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="160">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="160">19 19 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="160">17 21 19 23 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 17 48 49 17 48 49 17 48 49 18 50 51 18 50 51 18 50 51 19 20 19 20 19 20 52 53 54 52 53 54 52 53 54 1 21 1 21 22 55 22 55 2 23 2 23 23 56 23 56 22 57 22 57 21 57 21 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="160">-19.9822 159.9895 -179.9865 -0.0152 -178.6731 59.844 -57.4495 59.8299 -61.653 -178.9465 -57.4566 -178.9395 63.767 178.7069 57.3992 -59.9121 -59.8263 178.866 61.5547 57.4677 -63.8399 178.8487 178.661 57.5175 -59.9549 -59.8572 178.9992 61.5269 57.4443 -63.6992 178.8284 178.5185 57.1696 -60.0424 -60.0761 178.5751 61.363 57.2504 -64.0985 178.6895 -179.0462 58.9598 -57.4617 -57.7746 -179.7686 63.8099 59.4613 -62.5327 -178.9542 179.0139 58.1102 -57.912 -60.251 178.8453 62.8232 57.4852 -63.4185 -179.4407 176.9525 55.21 -60.9235 -60.8723 177.3852 61.2517 55.2697 -66.4728 177.3937 59.5334 -177.9424 -63.2347 -179.0911 -56.5669 58.1408 -63.6294 58.8948 173.6025 179.4948 58.1023 -59.15 -58.802 179.8055 62.5532 57.612 -63.7805 178.9672 57.7948 179.4362 -66.27 -64.5853 57.056 171.3499 -179.1537 -57.5123 56.7815 178.4406 -60.0535 57.2265 -60.2226 61.2833 178.5633 57.269 178.7748 -63.9452 172.6373 -60.9952 51.8244 51.5904 177.9579 -69.2225 -63.2567 63.1108 175.9304 -178.6726 60.0989 -57.6268 59.823 -61.4055 -179.1312 -57.4395 -178.6679 63.6063 90.0302 -89.9937 -36.6069 143.3692 -149.0432 30.9329 60.3331 -60.1834 -179.9267 -178.0793 61.4042 -58.3391 -61.1893 178.2941 58.5508 -0.0472 179.9812 179.9769 0.0052 -179.9796 0.1831 -0.0033 -179.8406 -0.0027 -179.9739 179.9691 -0.0021 -0.0017 -179.9495 179.8381 -0.1096 -179.9745 0.0088 -0.0029 179.9803 0.0048 -179.9787 179.9526 -0.0309</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="160">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">339</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 22155 NPrTT= 109402 LenC2= 14869 LenP2D= 44711.</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= 302 RedAO= T EigKep= 5.06D-04 NBF= 302</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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 11 out of a maximum of 339</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="329">2.65856 1.87092 2.65470 1.87047 2.92036 2.92019 2.09770 2.09797 2.92016 2.09814 2.09840 2.92072 2.09803 2.09879 2.92038 2.09812 2.09785 2.92332 2.09874 2.09776 2.92027 2.09813 2.09841 2.93067 2.09602 2.09788 2.92066 2.09813 2.09808 2.92673 2.09743 2.09608 2.92037 2.09821 2.09846 2.94388 2.09213 2.09295 2.92147 2.09824 2.09825 2.87549 2.10064 2.09006 2.91805 2.09620 2.09647 2.68573 2.67966 2.09108 2.09104 2.08951 2.68568 2.66438 2.07131 2.66908 2.67053 2.06874 2.07518 1.92095 1.91815 1.97622 1.90650 1.90774 1.90805 1.90718 1.85417 1.97925 1.90538 1.90792 1.90649 1.90652 1.85411 1.98007 1.90786 1.90665 1.90537 1.90708 1.85247 1.97729 1.90739 1.90690 1.90714 1.90695 1.85412 1.97230 1.89843 1.90966 1.93027 1.90434 1.84442 1.97971 1.90576 1.90723 1.90684 1.90628 1.85381 1.99844 1.89194 1.90790 1.89338 1.92307 1.84231 1.97789 1.90729 1.90699 1.90681 1.90694 1.85382 2.01213 1.90196 1.89462 1.89866 1.89495 1.85525 1.97986 1.90611 1.90680 1.90692 1.90625 1.85366 1.98302 1.90593 1.92150 1.88253 1.92170 1.84345 1.97809 1.90821 1.90841 1.90590 1.90543 1.85368 1.96757 1.91331 1.89365 1.93835 1.90912 1.83673 1.97264 1.90460 1.90452 1.91225 1.91189 1.85415 2.09357 2.11611 2.07305 1.93647 1.93663 1.94748 1.87760 1.88146 1.88142 2.14372 2.03689 2.10258 2.11122 2.07544 2.09652 2.04474 2.14789 2.09056 2.09216 2.10091 2.09012 2.09680 2.08631 2.10007 0.05981 -3.08484 3.13490 -0.00634 -3.12541 1.02780 -0.99355 1.02704 -1.10294 -3.12428 -0.99490 -3.12487 1.13697 -3.11803 1.03424 -0.98581 -0.98816 -3.11907 1.14406 1.03432 -1.09659 -3.11664 -3.12323 1.02901 -0.99290 -0.99388 -3.12482 1.13645 1.02731 -1.10363 -3.12555 -3.13406 0.99842 -1.00847 -1.00176 3.13072 1.12382 1.01715 -1.13356 -3.14045 -3.12932 1.02286 -0.99795 -0.99824 -3.12924 1.13313 1.02356 -1.10745 -3.12826 3.10557 0.98935 -1.01058 -1.04464 3.12232 1.12239 0.97699 -1.13923 -3.13916 -3.13118 1.02116 -1.00039 -1.00078 -3.13163 1.13002 1.02011 -1.11074 -3.13228 1.10594 -3.03716 -1.02361 -3.06181 -0.92173 1.09182 -1.05300 1.08709 3.10064 -3.13370 1.01801 -1.00258 -1.00258 -3.13406 1.12853 1.01867 -1.11281 -3.13340 1.15030 -3.03067 -1.01423 -0.99155 1.11067 3.12711 -3.00351 -0.90130 1.11514 -3.13792 -1.00744 1.01523 -1.00690 1.12358 -3.13693 1.01384 -3.13887 -1.11619 -3.06829 -0.89944 1.09766 1.09954 -3.01481 -1.01770 -0.90387 1.26498 -3.02110 -3.13812 1.01275 -1.00633 1.01330 -1.11902 -3.13809 -1.00643 -3.13875 1.12536 1.35410 -1.75461 -0.80092 2.37356 -2.82067 0.35381 1.04203 -1.04428 3.14043 -3.11313 1.08374 -1.01473 -1.08563 3.11124 1.01277 0.03314 -3.10528 -3.14053 0.00423 3.10385 -0.03777 -0.00523 3.13633 0.00307 -3.13886 -3.14150 -0.00025 0.00222 3.14082 -3.13935 -0.00074 3.13839 -0.00084 -0.00284 3.14112 0.00188 3.14108 -3.13675 0.00246</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">0.000033 0.000004 0.002341 0.000465</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">-2.135117e-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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">19 58 21 59 4 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 18 50 51 19 20 52 53 54 21 22 55 23 23 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4068 0.9901 1.4048 0.9898 1.5454 1.5453 1.1101 1.1102 1.5453 1.1103 1.1104 1.5456 1.1102 1.1106 1.5454 1.1103 1.1101 1.547 1.1106 1.1101 1.5453 1.1103 1.1104 1.5508 1.1092 1.1101 1.5456 1.1103 1.1103 1.5488 1.1099 1.1092 1.5454 1.1103 1.1105 1.5578 1.1071 1.1075 1.546 1.1103 1.1104 1.5217 1.1116 1.106 1.5442 1.1093 1.1094 1.4213 1.418 1.1066 1.1065 1.1057 1.4212 1.4099 1.0961 1.4124 1.4132 1.0947 1.0981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="110">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">19 21 4 4 4 5 5 24 3 3 3 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 10 10 10 14 14 42 11 11 11 15 15 44 12 12 12 16 16 46 13 13 13 17 17 48 14 14 14 18 18 50 15 15 19 16 16 16 52 52 53 1 1 17 17 17 22 2 2 19 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">58 59 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 17 48 49 48 49 49 18 50 51 50 51 51 19 20 20 52 53 54 53 54 54 17 21 21 22 55 55 19 23 23 23 56 56 22 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="110">110.0644 109.9017 113.2303 109.2331 109.306 109.3228 109.2743 106.2354 113.4005 109.1696 109.3174 109.234 109.2364 106.2331 113.4471 109.3131 109.2437 109.1717 109.267 106.1388 113.2911 109.2859 109.2571 109.2715 109.2592 106.233 113.0059 108.7697 109.4165 110.5947 109.1107 105.6787 113.4266 109.1907 109.2774 109.2547 109.2231 106.2158 114.5 108.4007 109.3133 108.4837 110.1847 105.5579 113.3244 109.2805 109.2629 109.252 109.2587 106.216 115.2843 108.9741 108.5546 108.7847 108.5736 106.2992 113.4366 109.2118 109.2523 109.2586 109.2205 106.2071 113.6165 109.2014 110.092 107.8631 110.1095 105.6199 113.3364 109.332 109.3437 109.1998 109.1734 106.2078 112.7361 109.6281 108.4949 111.0565 109.3846 105.2367 113.0231 109.1255 109.1212 109.5645 109.5439 106.2348 119.9511 121.2456 118.7772 110.9504 110.9601 111.5823 107.5786 107.8003 107.7979 122.8294 116.7029 120.4675 120.9638 118.9139 120.1224 117.1536 123.0664 119.78 119.872 120.3731 119.7547 120.1388 119.5338 120.3273</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="159">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="159">58 58 59 59 5 5 5 24 24 24 25 25 25 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 11 11 11 44 44 44 45 45 45 12 12 12 46 46 46 47 47 47 13 13 48 48 49 49 14 14 14 50 50 50 51 51 51 15 15 20 20 15 15 19 19 1 1 17 17 17 17 55 55 2 2 19 19 20 20 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="159">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="159">19 19 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="159">17 21 19 23 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 17 48 49 17 48 49 17 48 49 18 50 51 18 50 51 18 50 51 19 20 19 20 19 20 52 53 54 52 53 54 52 53 54 1 21 1 21 22 55 22 55 2 23 2 23 23 56 23 56 22 57 22 57 21 57 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="159">3.453 -176.714 179.602 -0.378 -179.0796 58.8836 -56.9319 58.8393 -63.1976 -179.013 -57.0079 -179.0447 65.1398 -178.6629 59.2439 -56.4977 -56.6319 -178.7251 65.5333 59.2477 -62.8455 -178.5871 -178.9398 58.9651 -56.8815 -56.9389 -179.0339 65.1195 58.8674 -63.2277 -179.0743 -179.5839 57.1925 -57.7949 -57.412 179.3644 64.377 58.2639 -64.9597 -179.9471 -179.2827 58.6208 -57.1635 -57.1796 -179.2761 64.9396 58.6601 -63.4364 -179.2206 177.9317 56.6811 -57.9079 -59.861 178.8884 64.2994 55.9707 -65.2799 -179.8688 -179.3893 58.5219 -57.3046 -57.3284 -179.4172 64.7563 58.4613 -63.6276 -179.4541 63.3653 -174.0189 -58.6493 -175.4297 -52.814 62.5556 -60.33 62.2857 177.6553 -179.53 58.3462 -57.4256 -57.4252 -179.5491 64.6791 58.3831 -63.7408 -179.5125 65.9051 -173.6456 -58.1157 -56.8117 63.6376 179.1675 -172.0905 -51.6412 63.8887 -179.7833 -57.7159 58.1747 -57.6854 64.3819 -179.7275 58.0946 -179.838 -63.9474 -175.8019 -51.5357 62.8899 62.997 -172.7368 -58.3112 -51.7906 72.4756 -173.0988 -179.7933 58.0342 -57.6502 58.0657 -64.1068 -179.7912 -57.6564 -179.8289 64.4867 77.6035 -100.5171 -45.8738 136.0056 -161.5953 20.284 59.7066 -59.8296 179.9367 -178.3671 62.0967 -58.1369 -62.1994 178.2644 58.0308 1.9056 -177.9213 -179.9275 0.2456 177.838 -2.16 -0.3042 179.6977 0.168 -179.8513 -179.9948 -0.0141 0.1293 179.9574 -179.8727 -0.0445 179.8142 -0.0474 -0.1654 179.973 0.109 179.9694 -179.7203</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="159">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.2527"
                                 y3="-1.5111"
                                 z3="-0.0224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.9197"
                                 y3="-3.6883"
                                 z3="-0.3853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.5450"
                                 y3="1.3134"
                                 z3="-0.3748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="2.8752" y3="1.3099" z3="0.3804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.5197" y3="2.2191" z3="0.3091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.9113"
                                 y3="0.4294"
                                 z3="-0.3219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.8003"
                                 y3="2.2471"
                                 z3="-0.4643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="5.2510" y3="0.4536" z3="0.4172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8345"
                                 y3="3.1247"
                                 z3="0.2422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.3334"
                                 y3="-0.3942"
                                 z3="-0.2568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.1725"
                                 y3="3.2147"
                                 z3="-0.4938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.6933"
                                 y3="-0.3118"
                                 z3="0.4401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.9270"
                                 y3="1.8994"
                                 z3="-0.7306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="8.7314"
                                 y3="-1.1862"
                                 z3="-0.2670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.2640"
                                 y3="1.0993"
                                 z3="0.5364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="10.1005"
                                 y3="-1.0765"
                                 z3="0.4036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.1524"
                                 y3="-0.1029"
                                 z3="0.3343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="11.1421"
                                 y3="-1.9186"
                                 z3="-0.3156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.6049"
                                 y3="-1.3571"
                                 z3="0.0638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.5360"
                                 y3="0.0501"
                                 z3="0.4211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.4413"
                                 y3="-2.4583"
                                 z3="-0.1200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.3724"
                                 y3="-1.0508"
                                 z3="0.2374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.8251"
                                 y3="-2.3050"
                                 z3="-0.0332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.1527"
                                 y3="0.2909"
                                 z3="-0.4341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.7084"
                                 y3="1.6573"
                                 z3="-1.4035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.7171"
                                 y3="0.9483"
                                 z3="1.4037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.2565"
                                 y3="2.3357"
                                 z3="0.4550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.9202"
                                 y3="3.2372"
                                 z3="0.3866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.3412"
                                 y3="1.8627"
                                 z3="1.3309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.0562"
                                 y3="0.7801"
                                 z3="-1.3509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.5427"
                                 y3="-0.6018"
                                 z3="-0.3799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.1793"
                                 y3="1.2234"
                                 z3="-0.5585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.6279"
                                 y3="2.6253"
                                 z3="-1.4790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.1063"
                                 y3="0.0988"
                                 z3="1.4452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.6035"
                                 y3="1.4903"
                                 z3="0.4873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.4315"
                                 y3="4.1400"
                                 z3="0.3468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.0004"
                                 y3="2.7535"
                                 z3="1.2604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.4443"
                                 y3="-0.0694"
                                 z3="-1.2989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.0013"
                                 y3="-1.4395"
                                 z3="-0.2852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.8266"
                                 y3="3.8913"
                                 z3="0.0707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.0070"
                                 y3="3.6937"
                                 z3="-1.4671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.5910"
                                 y3="-0.6316"
                                 z3="1.4840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.0340"
                                 y3="0.7306"
                                 z3="0.4522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.8608"
                                 y3="2.1402"
                                 z3="-1.2557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.3565"
                                 y3="1.2676"
                                 z3="-1.4218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.3997"
                                 y3="-2.2316"
                                 z3="-0.2591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.8131"
                                 y3="-0.8810"
                                 z3="-1.3174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.3498"
                                 y3="0.8100"
                                 z3="1.0680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.7698"
                                 y3="1.7756"
                                 z3="1.2402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="10.0307"
                                 y3="-1.4028"
                                 z3="1.4477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.4290"
                                 y3="-0.0306"
                                 z3="0.4117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="11.2601"
                                 y3="-1.5941"
                                 z3="-1.3545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="10.8594"
                                 y3="-2.9762"
                                 z3="-0.3157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="12.1130"
                                 y3="-1.8265"
                                 z3="0.1812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.9763"
                                 y3="1.0219"
                                 z3="0.6287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.4499"
                                 y3="-0.9314"
                                 z3="0.3042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.4884"
                                 y3="-3.1541"
                                 z3="-0.1745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.8182"
                                 y3="-0.6603"
                                 z3="-0.1880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.6471"
                                 y3="-4.3268"
                                 z3="-0.4821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a58" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a59" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a49" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a51" order="S"/>
                           <bond atomRefs2="a16 a50" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a52" order="S"/>
                           <bond atomRefs2="a18 a53" order="S"/>
                           <bond atomRefs2="a18 a54" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a55" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a23 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 36 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,14,12,10,8,6,4,3,5,7,9,11,13,22,15,20,23,17,21,19,2,1/CRV:15.3,17.3,18.3,19.3,20.3,21.3/rA:59OOCCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s17;s2s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;s22;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4223358 0.0472306 0.0430020</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-9.89965 -9.89725 -9.89409 -9.89334 -9.88940 -9.88823 -9.88512 -9.88475 -9.88062 -9.87774 -9.87665 -9.87639 -9.87512 -9.87453 -9.87426 -9.87397 -9.87360 -9.86891 -0.99073 -0.97489 -0.78083 -0.74426 -0.73318 -0.72401 -0.70992 -0.69292 -0.67425 -0.67330 -0.65154 -0.62932 -0.60484 -0.58146 -0.56282 -0.55196 -0.54685 -0.52308 -0.51537 -0.50853 -0.50405 -0.50175 -0.49611 -0.48183 -0.44174 -0.43519 -0.42644 -0.41568 -0.41180 -0.40882 -0.39791 -0.38641 -0.38177 -0.38022 -0.37413 -0.36923 -0.36415 -0.36006 -0.35290 -0.34494 -0.34420 -0.34074 -0.32590 -0.32494 -0.32047 -0.31276 -0.31009 -0.30651 -0.29911 -0.29514 -0.29160 -0.28860 -0.28527 -0.28351 -0.28082 -0.27907 -0.27615 -0.27506 -0.27408 -0.27353 -0.27033 -0.26819 -0.26460 -0.23766 -0.20303 -0.17729</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="213">-0.02463 -0.01046 0.02090 0.04650 0.08407 0.08555 0.09033 0.09311 0.09532 0.09672 0.10221 0.10966 0.11725 0.11912 0.12489 0.13021 0.13115 0.14154 0.14314 0.14551 0.14816 0.15096 0.15301 0.15480 0.16014 0.16209 0.16533 0.16855 0.17290 0.17938 0.18143 0.18453 0.18803 0.19116 0.19438 0.19669 0.19759 0.19926 0.20295 0.20698 0.21050 0.21189 0.21335 0.21644 0.22176 0.22629 0.23066 0.23507 0.23815 0.23988 0.24823 0.24933 0.25222 0.25882 0.26610 0.26826 0.27110 0.27840 0.27990 0.28362 0.28448 0.28566 0.29955 0.30610 0.30699 0.30898 0.31077 0.31127 0.31544 0.31827 0.32586 0.33004 0.33678 0.34158 0.34544 0.35513 0.35859 0.36533 0.36847 0.37318 0.37833 0.38211 0.38904 0.39532 0.39688 0.40128 0.40649 0.40902 0.41612 0.41874 0.42517 0.43078 0.43816 0.44025 0.44292 0.44873 0.45306 0.46913 0.47251 0.49107 0.49803 0.50769 0.51227 0.51803 0.52252 0.52615 0.52918 0.53773 0.54153 0.54527 0.54843 0.55174 0.56201 0.56634 0.57163 0.59699 0.60633 0.62665 0.63763 0.65307 0.65926 0.66385 0.71690 0.71914 0.73631 0.74656 0.76340 0.78884 0.80219 0.83701 0.84950 0.85082 0.86593 0.87459 0.89641 0.90654 0.91480 0.93196 0.94943 0.95349 0.96316 0.97131 0.97839 0.98116 0.98993 1.00665 1.00744 1.01074 1.01440 1.02196 1.03235 1.03562 1.06438 1.07207 1.09459 1.09711 1.09924 1.10845 1.11528 1.12513 1.13123 1.13894 1.14515 1.14903 1.15839 1.16344 1.17496 1.18815 1.19183 1.19823 1.20001 1.20402 1.21390 1.22644 1.24497 1.24704 1.25584 1.26533 1.30567 1.32767 1.34044 1.38542 1.39957 1.43196 1.43650 1.47470 1.50608 1.54393 1.74290 1.74842 22.31487 22.49345 22.53068 22.55268 22.56187 22.58086 22.59249 22.60622 22.62755 22.64572 22.65835 22.66917 22.68134 22.69106 22.69596 22.69862 22.70337 22.70685 22.70943 22.71130 22.81295 41.53237 41.54489</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="302">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="302">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                     <matrix cols="302"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
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                     </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">-1.0576 1.9363 -0.2642</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2221</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.2801 -137.6159 -147.1041</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.4208 1.6454 0.3271</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.0532 0.7175 -8.7707 4.4208 1.6454 0.3271</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-342.5639 -58.4724 -0.1292 -114.5433 -62.6438 -2.7942 -24.7266 -3.1201 -6.8585 -22.5459</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-28703.3927 -2857.7803 -395.7648 1100.1501 115.7013 575.8597 19.1442 5.1972 -17.4273 -4882.9895 -5121.4190 -599.1682 35.7548 59.3023 41.5116</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>
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                           </atom>
                           <atom elementType="O"
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                           </atom>
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                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-2.162205"
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                              </property>
                           </atom>
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                                 id="a19"
                                 x3="-4.455799"
                                 y3="-1.159774"
                                 z3="0.217682">
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                           </atom>
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                                 x3="-6.66743"
                                 y3="-0.138437"
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                                 x3="-5.062496"
                                 y3="-2.424653"
                                 z3="-0.009896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-1.390921"
                                 z3="0.182637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-2.534208"
                                 z3="-0.028127">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 x3="1.123581"
                                 y3="0.417575"
                                 z3="-0.628709">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="1.692695"
                                 y3="1.867857"
                                 z3="-1.481173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a26"
                                 x3="2.665142"
                                 y3="0.935609"
                                 z3="1.305417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="3.226482"
                                 y3="2.402739"
                                 z3="0.476247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.813936"
                                 y3="3.326289"
                                 z3="0.386491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="0.272293"
                                 y3="1.884496"
                                 z3="1.269372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.127322"
                                 y3="0.995619"
                                 z3="-1.422354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.546983"
                                 y3="-0.476003"
                                 z3="-0.615025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.280166"
                                 y3="1.301612"
                                 z3="-0.646891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.753088"
                                 y3="2.745796"
                                 z3="-1.523608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.064625"
                                 y3="-0.004435"
                                 z3="1.352715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.637448"
                                 y3="1.479846"
                                 z3="0.563306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.568693"
                                 y3="4.218092"
                                 z3="0.363621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.140317"
                                 y3="2.795924"
                                 z3="1.243334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.55468"
                                 y3="0.110705"
                                 z3="-1.358385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.971148"
                                 y3="-1.376298"
                                 z3="-0.58236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.984466"
                                 y3="4.027616"
                                 z3="0.011177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.14416"
                                 y3="3.753641"
                                 z3="-1.528984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.471649"
                                 y3="-0.931825"
                                 z3="1.408038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.049939"
                                 y3="0.563031"
                                 z3="0.643053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.98382"
                                 y3="2.154976"
                                 z3="-1.356436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.470915"
                                 y3="1.251839"
                                 z3="-1.266291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.396635"
                                 y3="-2.279916"
                                 z3="-0.533234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.97869"
                                 y3="-0.783901"
                                 z3="-1.292935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.748087"
                                 y3="1.284591"
                                 z3="1.339406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.316156"
                                 y3="2.04871"
                                 z3="1.08943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="9.884363"
                                 y3="-1.842921"
                                 z3="1.468626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.463084"
                                 y3="-0.344741"
                                 z3="0.713718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="11.43042"
                                 y3="-1.688276"
                                 z3="-1.223511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="10.849583"
                                 y3="-3.195733"
                                 z3="-0.462794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="12.117216"
                                 y3="-2.222588"
                                 z3="0.337897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.286639"
                                 y3="0.750623"
                                 z3="0.575221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.364697"
                                 y3="-1.483858"
                                 z3="0.171752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.935061"
                                 y3="-3.51346"
                                 z3="-0.204778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.73288"
                                 y3="-0.212081"
                                 z3="0.437958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.737966"
                                 y3="-4.342795"
                                 z3="-0.349417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a58" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a59" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a15 a49" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a51" order="S"/>
                           <bond atomRefs2="a16 a50" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a52" order="S"/>
                           <bond atomRefs2="a18 a53" order="S"/>
                           <bond atomRefs2="a18 a54" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a55" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a23 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 36 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,14,12,10,8,6,4,3,5,7,9,11,13,22,15,20,23,17,21,19,2,1/CRV:15.3,17.3,18.3,19.3,20.3,21.3/rA:59OOCCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s17;s2s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;s22;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4024833 0.0478126 0.0432950</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= 278 278 278 278 278 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 22155 NPrTT= 109402 LenC2= 14847 LenP2D= 44570.</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= 302 RedAO= T EigKep= 5.46D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 276 276 276 276 276 MxSgAt= 59 MxSgA2= 59.</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">-970.309647408465</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.514750947446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205103538980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.922427669000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.407676721555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.924927120970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002499451969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.938516178819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013589057849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.939290996091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000774817272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.939344413133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053417042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.939348739649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004326515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.939264286459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000084453189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.939268828106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004541647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.939268530951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000297155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.939268925066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000394115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.939268930802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.939268931011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.939268931097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.939268931118</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">-970.939268931</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.671692111113e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.769837818178e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.075771004291e+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=      295904 IEndB=      295904 NGot=   402653184 MDV=   402465427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402465427 LenY=   402373782</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">-4.16104005e-01 7.61797374e-01 -1.03933037e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024989050 -0.026013604 -0.003186294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028972335 -0.017734076 -0.004943746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002085678 0.006173347 0.009452065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001478301 -0.006367351 -0.009929722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002130979 -0.005951572 -0.009841491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004590834 0.003619401 0.008631391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108331 0.006642000 0.009905128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002529774 -0.003584406 -0.004509125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003590314 -0.002570592 -0.004081264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002504484 0.003743362 0.004300905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003761683 0.002601913 0.001944184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005072839 -0.004845877 -0.007529261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000981840 -0.002353406 -0.004476114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001665455 0.007039229 0.009070299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001010344 0.004913815 0.010407390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000245512 -0.003560575 -0.004651477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000153164 0.018797772 0.001799656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006712090 -0.001003144 0.001650111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006800059 0.007029486 -0.000988033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010835015 0.003504959 0.000166004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013484493 0.000951732 0.002447452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012224972 0.002266063 0.000456709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009645755 0.004351089 0.001809955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002710951 -0.007267580 -0.001132529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001118225 0.001781918 -0.007574094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000900521 -0.001974998 0.007553537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002772393 0.007252718 0.001165958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002735155 0.007184100 0.001217397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001365645 -0.001704459 0.007610925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000584658 0.001991860 -0.007778577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002991668 -0.007359633 -0.001321430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002473895 -0.008593971 -0.002149046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000901051 0.001584392 -0.007741420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001237235 -0.001751520 0.007916294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002309220 0.007887332 0.001329264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003298819 0.006362800 0.001395879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137775 -0.002756839 0.007658733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000842087 0.001632454 -0.008070243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001952124 -0.007906249 -0.001094398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005897215 0.005177973 0.003562555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000689743 0.003159876 -0.006996729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000208985 -0.001638560 0.008005652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002846260 0.007461030 0.000868054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005792234 -0.000292878 -0.002420598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004077580 -0.004559815 -0.006558189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002242160 -0.007529545 -0.000667622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000505795 0.001526091 -0.007786440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009187222 -0.001206719 0.002769799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003223765 0.004307188 0.002406719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001486713 -0.000803523 0.007925328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000794945 0.007929221 0.001270676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001114646 0.001192807 -0.007124234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001187835 -0.007231880 -0.000884232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008147733 -0.001309522 0.001438731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000174280 0.006135823 0.001731768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006185360 0.000154266 0.000406432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002895062 -0.007683023 -0.001456763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009321902 0.013853913 -0.001314837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007940373 -0.012654611 -0.002067041</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028972335</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006491596</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">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">-970.956503713752</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956556644426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052930674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956701620634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144976208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956702824710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001204075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956703072660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000247951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956706295561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003222901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956706346367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956706347396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956706347458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956706347468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-970.956706347</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.656695345253e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.743774550306e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.063724619277e+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=      295904 IEndB=      295904 NGot=   402653184 MDV=   402465427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402465427 LenY=   402373782</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">
                  <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="302">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="302">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="302">-18.785812 -18.784462 -9.962162 -9.959012 -9.912561 -9.907198 -9.904855 -9.900464 -9.897456 -9.896305 -9.893831 -9.892080 -9.890411 -9.886754 -9.883230 -9.883203 -9.882061 -9.880828 -9.880609 -9.880392 -9.880320 -9.880267 -9.875295 -0.971867 -0.955426 -0.773212 -0.737055 -0.726132 -0.716994 -0.703588 -0.687380 -0.668484 -0.668299 -0.647067 -0.625485 -0.601445 -0.577543 -0.557263 -0.547513 -0.542969 -0.522437 -0.510361 -0.504515 -0.503225 -0.498742 -0.487588 -0.475261 -0.436541 -0.428019 -0.420326 -0.410032 -0.405092 -0.402482 -0.394194 -0.380859 -0.378292 -0.374542 -0.368912 -0.364799 -0.361656 -0.354801 -0.350934 -0.344260 -0.341228 -0.338720 -0.325883 -0.323305 -0.317723 -0.312519 -0.305229 -0.303445 -0.302293 -0.294086 -0.292198 -0.288054 -0.287284 -0.282784 -0.278701 -0.277360 -0.274344 -0.272750 -0.271775 -0.271098 -0.269253 -0.267272 -0.266245 -0.245312 -0.203365 -0.178525 -0.028002 -0.017805 0.014619 0.040925 0.080697 0.086169 0.089120 0.090045 0.091674 0.094809 0.098746 0.104984 0.109509 0.114756 0.117670 0.125113 0.127584 0.134211 0.140468 0.140631 0.144500 0.147442 0.149159 0.151231 0.154796 0.158083 0.160232 0.162479 0.168487 0.171314 0.175552 0.177212 0.180673 0.182733 0.185687 0.187886 0.191666 0.193277 0.195694 0.197946 0.200846 0.202569 0.203650 0.205780 0.215400 0.219194 0.221545 0.229226 0.233424 0.236675 0.239153 0.246156 0.248944 0.252354 0.254131 0.259832 0.262160 0.267393 0.273143 0.274905 0.282909 0.283602 0.294172 0.301808 0.305561 0.308066 0.311759 0.311905 0.313431 0.316873 0.326412 0.328947 0.331465 0.338768 0.341842 0.352761 0.355489 0.357811 0.364672 0.367374 0.369977 0.377715 0.380917 0.389799 0.390744 0.392916 0.398206 0.401540 0.407483 0.409864 0.413629 0.420363 0.425859 0.432269 0.435246 0.440846 0.451417 0.462920 0.469445 0.480010 0.486495 0.496403 0.501679 0.508956 0.511016 0.518941 0.521118 0.525262 0.529667 0.536944 0.548846 0.552071 0.559091 0.561232 0.562666 0.582889 0.604864 0.621499 0.630003 0.643262 0.646138 0.665719 0.700877 0.717741 0.719216 0.735445 0.766294 0.777857 0.791679 0.828204 0.838295 0.843916 0.853271 0.863639 0.889991 0.902285 0.909990 0.932022 0.942452 0.947154 0.960124 0.970157 0.971343 0.976949 0.981995 0.988545 1.000004 1.000211 1.009835 1.017874 1.026184 1.028041 1.055544 1.073809 1.087190 1.090204 1.095238 1.099729 1.112588 1.119047 1.127326 1.129469 1.138240 1.142825 1.150180 1.166567 1.167310 1.174596 1.177939 1.180642 1.184069 1.189204 1.195206 1.200580 1.204805 1.236473 1.236840 1.261853 1.272810 1.306579 1.331060 1.346775 1.378895 1.413072 1.439973 1.466886 1.526683 1.580159 1.728851 1.747347 22.304991 22.484156 22.523805 22.545883 22.558611 22.576102 22.587675 22.601227 22.622507 22.639561 22.650894 22.661702 22.669650 22.676699 22.681689 22.684949 22.687886 22.693893 22.697658 22.698942 22.784259 41.527067 41.537747</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="302">29.116913 29.116630 15.955891 15.955167 15.954970 15.956919 15.954913 15.956015 15.955122 15.958221 15.958396 15.958236 15.958015 15.958035 15.958930 15.958099 15.958098 15.958306 15.958057 15.959135 15.957745 15.957531 15.957735 2.513055 2.643616 1.568005 1.327114 1.327373 1.356840 1.388837 1.421904 1.536875 1.694431 1.467008 1.458730 1.448021 1.455402 1.534589 1.556432 1.588681 1.394438 1.143323 1.177010 1.319027 1.293723 1.590436 1.563069 1.267945 0.880562 0.869636 1.013397 1.110043 1.221156 1.017328 1.109856 1.035436 1.056209 1.162792 1.170964 1.151898 1.153568 1.315359 1.190097 1.350478 1.162453 1.248833 1.253253 1.316010 1.558383 1.240433 1.370260 1.796427 1.388137 1.361522 1.482330 1.748293 1.343784 1.226541 1.211549 1.215762 1.290760 1.146158 1.136791 1.286891 1.034159 1.002078 1.559164 1.446218 1.826835 1.557408 1.648728 1.427305 1.464365 1.175043 1.256377 0.951282 1.080952 1.203044 0.933613 1.044939 1.154353 1.711423 1.091050 1.075773 1.109692 1.114637 1.139213 1.180835 1.229642 1.293935 1.308272 1.189518 0.928370 1.123213 1.182353 1.110734 1.206483 1.277013 1.324055 1.370072 1.329634 1.760240 0.836707 1.472537 1.243377 1.255641 1.265342 1.183067 1.187533 1.201855 1.189190 1.201882 1.251666 1.415467 1.296062 1.398955 1.214703 1.532151 1.443404 1.484952 1.432485 1.387126 1.525513 1.256398 1.487633 1.511529 1.417538 1.429304 1.387556 1.278540 1.347507 1.829884 1.474669 1.263225 1.292425 1.095172 1.285741 1.024379 1.321337 1.385890 1.600310 1.684863 1.477580 1.700754 1.441536 1.636546 1.533392 1.794428 1.588902 1.632618 1.986397 1.866606 1.710587 1.716125 1.750939 1.913397 1.879328 2.114440 1.922216 2.099914 2.108141 2.389983 2.020021 2.023198 2.069610 1.769160 1.734745 2.095190 2.283749 2.286129 2.358659 2.111544 2.617051 2.173204 1.923780 2.519397 1.997386 2.216952 2.158733 1.623880 2.164208 1.333470 1.934048 1.450657 2.083781 2.040970 2.996770 1.956457 2.120751 2.206827 1.727333 2.585176 2.354010 2.313457 2.285967 2.443739 2.440018 2.572208 2.413883 2.807631 2.658605 2.248936 2.997477 3.066813 2.921352 3.029265 3.063967 3.045717 3.120411 3.047121 2.990140 2.563089 2.999667 3.019343 2.913511 3.068876 3.044911 2.484927 3.068039 3.065099 3.062537 2.607255 2.807159 2.621083 2.775656 2.701559 2.648087 2.793394 2.640455 2.728478 2.750159 2.602240 2.643032 2.672223 2.618861 2.818906 2.648340 2.598620 2.596416 2.652623 2.581579 2.724918 2.689910 2.600415 2.687735 2.668796 2.743748 2.746685 2.700312 2.761203 2.858560 2.754019 2.790161 2.829886 2.797883 2.832966 2.857882 5.056701 5.158541 57.408487 57.417499 57.418858 57.413176 57.413052 57.416003 57.412248 57.412576 57.408853 57.404618 57.400389 57.393444 57.386104 57.374780 57.392175 57.380214 57.388788 57.375016 57.373890 57.371770 57.382933 105.845373 105.844185</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.656695345253D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6240.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 16:33:50 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="302">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="302">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.397368 -0.412948 -0.385254 -0.385035 -0.375840 -0.386921 -0.389925 -0.384345 -0.396010 -0.382603 -0.396304 -0.372395 -0.401221 -0.353666 -0.624866 -0.356516 0.445084 -0.696947 -0.036530 -0.442584 0.180499 -0.224306 -0.384603 0.198738 0.193179 0.194502 0.192300 0.191218 0.192104 0.193139 0.196509 0.189906 0.203284 0.193516 0.191918 0.199766 0.194042 0.191508 0.193052 0.195750 0.204391 0.189591 0.188549 0.221784 0.225411 0.188135 0.187288 0.208351 0.234504 0.194933 0.194244 0.209466 0.209900 0.214603 0.232828 0.222892 0.218017 0.359210 0.352074</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">-4.85185709e-01 5.92819511e-01 5.28505865e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2332 1.5068 0.0134</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9472</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.7362 -132.8233 -147.9988</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.0967 0.8242 1.2773</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.7832 4.6961 -10.4794 4.0967 0.8242 1.2773</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-306.4713 -90.6918 -5.2453 -126.8983 -46.2948 -4.9306 -28.7168 -3.8654 -12.3264 -21.1937</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-28658.4807 -2945.3487 -419.1833 1055.5342 150.9308 881.0698 74.6457 82.5510 22.5344 -4936.7749 -5112.6331 -638.2287 53.1414 84.1195 126.3572</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-970.9567063</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.773E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.823E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.2997009,3.4914469,-7.7911478,3.0457956,0.6127728,0.9496196</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H36O2)]</scalar>
                  <array dataType="xsd:double"
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                        inline="InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,14,12,10,8,6,4,3,5,7,9,11,13,22,15,20,23,17,21,19,2,1/CRV:15.3,17.3,18.3,19.3,20.3,21.3/rA:59OOCCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s17;s2s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;s22;s23;s1;s2;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000068118</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H36O2)]</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="-3.04941"
                        y3="-1.12432"
                        z3="0.21923"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.20584"
                        y3="-3.52024"
                        z3="-0.2081"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.51047"
                        y3="1.44595"
                        z3="-0.47056"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.84716"
                        y3="1.37382"
                        z3="0.30163"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.43572"
                        y3="2.29156"
                        z3="0.24903"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.93209"
                        y3="0.54777"
                        z3="-0.42534"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.91376"
                        y3="2.34011"
                        z3="-0.50288"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.25921"
                        y3="0.45558"
                        z3="0.36112"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9787"
                        y3="3.1974"
                        z3="0.22102"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.35224"
                        y3="-0.35512"
                        z3="-0.37108"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.33124"
                        y3="3.31122"
                        z3="-0.52919"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.67347"
                        y3="-0.45847"
                        z3="0.42415"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.09876"
                        y3="1.97891"
                        z3="-0.71507"/>
                  <atom elementType="C"
                        id="a14"
                        x3="8.77223"
                        y3="-1.25897"
                        z3="-0.31081"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.59474"
                        y3="1.35259"
                        z3="0.62228"/>
                  <atom elementType="C"
                        id="a16"
                        x3="10.09098"
                        y3="-1.36543"
                        z3="0.48895"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.25594"
                        y3="-0.0039"
                        z3="0.42682"/>
                  <atom elementType="C"
                        id="a18"
                        x3="11.18527"
                        y3="-2.16221"
                        z3="-0.2541"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.4558"
                        y3="-1.15977"
                        z3="0.21768"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.66743"
                        y3="-0.13844"
                        z3="0.4092"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.0625"
                        y3="-2.42465"
                        z3="-0.0099"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.27398"
                        y3="-1.39092"
                        z3="0.18264"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.47054"
                        y3="-2.53421"
                        z3="-0.02813"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.12358"
                        y3="0.41758"
                        z3="-0.62871"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.6927"
                        y3="1.86786"
                        z3="-1.48117"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.66514"
                        y3="0.93561"
                        z3="1.30542"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.22648"
                        y3="2.40274"
                        z3="0.47625"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.81394"
                        y3="3.32629"
                        z3="0.38649"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.27229"
                        y3="1.8845"
                        z3="1.26937"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.12732"
                        y3="0.99562"
                        z3="-1.42235"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.54698"
                        y3="-0.4760"
                        z3="-0.61503"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.28017"
                        y3="1.30161"
                        z3="-0.64689"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.75309"
                        y3="2.7458"
                        z3="-1.52361"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.06463"
                        y3="-0.00444"
                        z3="1.35272"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.63745"
                        y3="1.47985"
                        z3="0.56331"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.56869"
                        y3="4.21809"
                        z3="0.36362"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.14032"
                        y3="2.79592"
                        z3="1.24333"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.55468"
                        y3="0.11071"
                        z3="-1.35839"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.97115"
                        y3="-1.3763"
                        z3="-0.58236"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.98447"
                        y3="4.02762"
                        z3="0.01118"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.14416"
                        y3="3.75364"
                        z3="-1.52898"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.47165"
                        y3="-0.93183"
                        z3="1.40804"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.04994"
                        y3="0.56303"
                        z3="0.64305"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.98382"
                        y3="2.15498"
                        z3="-1.35644"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.47092"
                        y3="1.25184"
                        z3="-1.26629"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.39663"
                        y3="-2.27992"
                        z3="-0.53323"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.97869"
                        y3="-0.7839"
                        z3="-1.29294"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.74809"
                        y3="1.28459"
                        z3="1.33941"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.31616"
                        y3="2.04871"
                        z3="1.08943"/>
                  <atom elementType="H"
                        id="a50"
                        x3="9.88436"
                        y3="-1.84292"
                        z3="1.46863"/>
                  <atom elementType="H"
                        id="a51"
                        x3="10.46308"
                        y3="-0.34474"
                        z3="0.71372"/>
                  <atom elementType="H"
                        id="a52"
                        x3="11.43042"
                        y3="-1.68828"
                        z3="-1.22351"/>
                  <atom elementType="H"
                        id="a53"
                        x3="10.84958"
                        y3="-3.19573"
                        z3="-0.46279"/>
                  <atom elementType="H"
                        id="a54"
                        x3="12.11722"
                        y3="-2.22259"
                        z3="0.3379"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.28664"
                        y3="0.75062"
                        z3="0.57522"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.3647"
                        y3="-1.48386"
                        z3="0.17175"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.93506"
                        y3="-3.51346"
                        z3="-0.20478"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-2.73288"
                        y3="-0.21208"
                        z3="0.43796"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.73797"
                        y3="-4.34279"
                        z3="-0.34942"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a58" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a51" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a55" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
               </bondArray>
               <formula concise="C 21 H 36 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</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/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,14,12,10,8,6,4,3,5,7,9,11,13,22,15,20,23,17,21,19,2,1/CRV:15.3,17.3,18.3,19.3,20.3,21.3/rA:59OOCCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s17;s2s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;s22;s23;s1;s2;/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-20117.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=000068118-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">000068118</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000125 0.000021 0.086661 0.022456</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.084841e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1743.4236782738</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">696</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">89</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">C21H36O2</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="-3.330908"
                                 y3="1.294183"
                                 z3="-0.173551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.401272"
                                 y3="3.718912"
                                 z3="0.311581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.139665"
                                 y3="-1.447353"
                                 z3="0.436806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.474643"
                                 y3="-1.404846"
                                 z3="-0.340533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.032956"
                                 y3="-2.239205"
                                 z3="-0.295388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.590881"
                                 y3="-0.63305"
                                 z3="0.398561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.314072"
                                 y3="-2.257272"
                                 z3="0.462242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.916933"
                                 y3="-0.569847"
                                 z3="-0.392557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.41141"
                                 y3="-3.061038"
                                 z3="-0.274561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.040754"
                                 y3="0.186213"
                                 z3="0.351401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.763775"
                                 y3="-3.144186"
                                 z3="0.479976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.361267"
                                 y3="0.260964"
                                 z3="-0.448217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.483587"
                                 y3="-1.790394"
                                 z3="0.698652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="8.490475"
                                 y3="1.006573"
                                 z3="0.298247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.963341"
                                 y3="-1.118159"
                                 z3="-0.622222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="9.808594"
                                 y3="1.084609"
                                 z3="-0.505815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.57602"
                                 y3="0.255879"
                                 z3="-0.393992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="10.93324"
                                 y3="1.826477"
                                 z3="0.248669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.735184"
                                 y3="1.37842"
                                 z3="-0.163976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.981873"
                                 y3="0.438938"
                                 z3="-0.366169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.296442"
                                 y3="2.658333"
                                 z3="0.0941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.543416"
                                 y3="1.706484"
                                 z3="-0.109379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.699725"
                                 y3="2.8163"
                                 z3="0.12197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.789538"
                                 y3="-0.409866"
                                 z3="0.619205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.311536"
                                 y3="-1.897315"
                                 z3="1.437078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.303582"
                                 y3="-0.938751"
                                 z3="-1.33363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.817122"
                                 y3="-2.442255"
                                 z3="-0.53937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.374288"
                                 y3="-3.283199"
                                 z3="-0.457203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.120686"
                                 y3="-1.804521"
                                 z3="-1.305812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.774787"
                                 y3="-1.109083"
                                 z3="1.384614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.242513"
                                 y3="0.399092"
                                 z3="0.612385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.643442"
                                 y3="-1.210072"
                                 z3="0.630627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.163134"
                                 y3="-2.690498"
                                 z3="1.473096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.734124"
                                 y3="-0.0818"
                                 z3="-1.372924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.258367"
                                 y3="-1.601971"
                                 z3="-0.618847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.037837"
                                 y3="-4.0920"
                                 z3="-0.441372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.563443"
                                 y3="-2.631959"
                                 z3="-1.287084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.231192"
                                 y3="-0.30782"
                                 z3="1.327314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.696401"
                                 y3="1.21515"
                                 z3="0.586731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.443933"
                                 y3="-3.825483"
                                 z3="-0.072414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.587816"
                                 y3="-3.614569"
                                 z3="1.468966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.171725"
                                 y3="0.76242"
                                 z3="-1.420555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.700956"
                                 y3="-0.767973"
                                 z3="-0.691153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.371413"
                                 y3="-1.949588"
                                 z3="1.340616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.828377"
                                 y3="-1.097786"
                                 z3="1.262262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.151653"
                                 y3="2.034842"
                                 z3="0.544685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.684583"
                                 y3="0.503275"
                                 z3="1.26876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.117998"
                                 y3="-1.063961"
                                 z3="-1.342067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.710617"
                                 y3="-1.778438"
                                 z3="-1.100623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="9.614422"
                                 y3="1.590277"
                                 z3="-1.473832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.143923"
                                 y3="0.056768"
                                 z3="-0.754579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="11.165999"
                                 y3="1.323255"
                                 z3="1.206302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="10.634681"
                                 y3="2.866234"
                                 z3="0.481453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="11.864105"
                                 y3="1.867375"
                                 z3="-0.346681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.632401"
                                 y3="-0.424241"
                                 z3="-0.548227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.63018"
                                 y3="1.836986"
                                 z3="-0.090851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.129066"
                                 y3="3.807001"
                                 z3="0.322205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.04731"
                                 y3="0.376499"
                                 z3="-0.413637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.903799"
                                 y3="4.556172"
                                 z3="0.473445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a58" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a59" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a15 a49" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a51" order="S"/>
                           <bond atomRefs2="a16 a50" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a52" order="S"/>
                           <bond atomRefs2="a18 a53" order="S"/>
                           <bond atomRefs2="a18 a54" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a55" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a23 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 36 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,14,12,10,8,6,4,3,5,7,9,11,13,22,15,20,23,17,21,19,2,1/CRV:15.3,17.3,18.3,19.3,20.3,21.3/rA:59OOCCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s17;s2s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;s22;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4024834 0.0478126 0.0432950</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= 22155 NPrTT= 109402 LenC2= 14847 LenP2D= 44570.</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= 302 RedAO= T EigKep= 5.46D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 276 276 276 276 276 MxSgAt= 59 MxSgA2= 59.</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">-970.374059901365</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.554409365628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180349464263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.934882619173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.380473253545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.941304404646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006421785473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.955943929761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014639525114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956555305278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000611375517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956624237889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068932612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956629763133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005525244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956678609582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048846449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956683531947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004922365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956683307458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000224489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956683623558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000316100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956683628052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956683628281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956683628283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.956683628322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-970.956683628</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.656696124591e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.743774588568e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.063724614207e+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=      296416 IEndB=      296416 NGot=   939524096 MDV=   939335827</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939335827 LenY=   939244182</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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= 939523200 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= 540000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 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 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 3.50D+02 9.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.74D+02 3.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 3.00D-01 4.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 7.35D-05 5.68D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 6.26D-09 6.45D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 5.30D-13 6.39D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 6.27D-16 2.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 785 with 180 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 237.41 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">300.567 1.424 244.329 -0.112 10.233 167.341</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">438.291 5.101 421.457 3.108 24.614 285.883</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">PT6072.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 16:59:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-18.78581 -18.78446 -9.96216 -9.95901 -9.91256 -9.90720 -9.90486 -9.90047 -9.89746 -9.89630 -9.89383 -9.89207 -9.89041 -9.88675 -9.88323 -9.88320 -9.88206 -9.88083 -9.88061 -9.88039 -9.88032 -9.88027 -9.87530 -0.97187 -0.95543 -0.77321 -0.73705 -0.72613 -0.71699 -0.70359 -0.68738 -0.66848 -0.66830 -0.64707 -0.62549 -0.60145 -0.57754 -0.55726 -0.54751 -0.54297 -0.52244 -0.51036 -0.50451 -0.50322 -0.49874 -0.48759 -0.47526 -0.43654 -0.42802 -0.42033 -0.41003 -0.40509 -0.40248 -0.39420 -0.38086 -0.37829 -0.37454 -0.36891 -0.36480 -0.36166 -0.35480 -0.35093 -0.34426 -0.34123 -0.33872 -0.32588 -0.32330 -0.31772 -0.31252 -0.30523 -0.30344 -0.30229 -0.29409 -0.29220 -0.28805 -0.28728 -0.28278 -0.27870 -0.27736 -0.27434 -0.27275 -0.27177 -0.27110 -0.26925 -0.26727 -0.26624 -0.24531 -0.20336 -0.17852</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="213">-0.02800 -0.01780 0.01462 0.04093 0.08070 0.08617 0.08912 0.09005 0.09168 0.09481 0.09875 0.10498 0.10951 0.11476 0.11767 0.12512 0.12759 0.13421 0.14047 0.14063 0.14450 0.14744 0.14916 0.15123 0.15480 0.15808 0.16023 0.16248 0.16849 0.17131 0.17555 0.17721 0.18067 0.18273 0.18569 0.18789 0.19167 0.19328 0.19569 0.19795 0.20084 0.20257 0.20365 0.20578 0.21540 0.21920 0.22154 0.22923 0.23342 0.23668 0.23915 0.24615 0.24894 0.25235 0.25413 0.25983 0.26216 0.26739 0.27314 0.27491 0.28291 0.28360 0.29417 0.30181 0.30556 0.30806 0.31176 0.31191 0.31343 0.31687 0.32641 0.32895 0.33147 0.33877 0.34184 0.35276 0.35549 0.35781 0.36467 0.36738 0.36998 0.37771 0.38091 0.38980 0.39074 0.39292 0.39821 0.40153 0.40748 0.40986 0.41361 0.42036 0.42586 0.43226 0.43525 0.44085 0.45142 0.46292 0.46945 0.48001 0.48649 0.49640 0.50168 0.50896 0.51102 0.51894 0.52112 0.52526 0.52967 0.53694 0.54884 0.55207 0.55909 0.56123 0.56267 0.58289 0.60486 0.62150 0.63000 0.64326 0.64614 0.66572 0.70088 0.71774 0.71922 0.73544 0.76629 0.77786 0.79168 0.82821 0.83829 0.84392 0.85327 0.86364 0.88999 0.90228 0.90999 0.93202 0.94245 0.94715 0.96012 0.97016 0.97134 0.97695 0.98200 0.98855 1.00000 1.00021 1.00984 1.01788 1.02618 1.02804 1.05555 1.07381 1.08719 1.09020 1.09524 1.09973 1.11260 1.11905 1.12733 1.12947 1.13824 1.14283 1.15018 1.16657 1.16731 1.17460 1.17794 1.18064 1.18407 1.18920 1.19521 1.20058 1.20481 1.23647 1.23684 1.26185 1.27281 1.30658 1.33106 1.34678 1.37889 1.41307 1.43997 1.46689 1.52668 1.58016 1.72886 1.74734 22.30499 22.48416 22.52381 22.54588 22.55861 22.57610 22.58768 22.60123 22.62251 22.63956 22.65089 22.66170 22.66965 22.67670 22.68169 22.68495 22.68789 22.69389 22.69766 22.69894 22.78426 41.52707 41.53775</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.397370 -0.412946 -0.385237 -0.385050 -0.375857 -0.386908 -0.389964 -0.384360 -0.395881 -0.382595 -0.396321 -0.372409 -0.401176 -0.353652 -0.624899 -0.356540 0.445021 -0.696945 -0.036441 -0.442582 0.180498 -0.224320 -0.384592 0.198734 0.193176 0.194505 0.192304 0.191220 0.192104 0.193136 0.196508 0.189909 0.203281 0.193519 0.191922 0.199752 0.194008 0.191507 0.193052 0.195735 0.204386 0.189594 0.188554 0.221775 0.225396 0.188134 0.187286 0.208337 0.234514 0.194938 0.194246 0.209468 0.209902 0.214604 0.232834 0.222898 0.218009 0.359204 0.352073</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.038166 -0.060873 0.006673 0.001759 0.007467 0.002736 0.003227 0.001082 -0.002122 0.001964 0.003799 0.005739 0.045995 0.021768 -0.182048 0.032644 0.445021 -0.062970 -0.036441 -0.209749 0.180498 -0.001422 -0.166582</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.05573328e-01 -5.75303750e-01 -1.56576336e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.00566691e+02 1.42358179e+00 2.44328789e+02 -1.12386063e-01 1.02332467e+01 1.67340803e+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">-5.9548 -0.0019 -0.0004 0.0019 2.3970 7.4589 9.3309 11.2496 22.2862</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="171">8.4444 10.4114 22.1862 24.4411 34.8784 43.9135 54.6619 62.0249 66.4854 85.5425 91.2596 94.3807 125.8663 126.6031 136.8237 150.4143 153.5605 160.7467 167.6510 194.3472 212.7896 237.4812 250.3577 256.9349 295.9505 308.3340 313.8922 315.8805 321.3100 331.3795 354.1511 389.9271 417.0716 458.7460 475.1642 487.4710 503.3342 516.0694 534.3444 555.1202 592.0291 677.8483 712.5065 720.2849 721.2674 726.0667 730.4012 737.9608 757.0840 772.4798 782.0831 812.3936 817.9239 843.4574 854.6765 876.0841 887.7845 888.3800 924.3903 940.8884 941.7941 966.5727 976.5837 982.3837 997.5431 1006.6618 1017.2585 1031.0077 1042.1453 1048.2991 1063.1738 1068.7303 1077.8487 1079.6697 1080.9175 1095.2074 1105.6008 1114.9864 1121.5735 1139.3947 1143.2214 1162.6725 1179.6892 1180.8529 1196.8015 1201.3957 1218.9772 1227.6885 1233.1916 1240.8901 1253.5186 1258.4630 1267.4462 1271.2168 1276.4193 1279.7022 1281.9877 1286.3176 1289.9167 1295.6553 1297.2342 1298.5463 1300.0135 1303.2454 1309.8672 1328.6928 1341.8318 1346.3079 1348.1457 1352.5120 1354.4906 1355.3201 1357.3033 1389.0710 1405.2579 1458.0843 1458.2340 1459.5563 1460.3830 1461.3263 1461.8787 1464.1118 1465.8621 1469.6971 1474.5423 1477.6458 1478.1446 1479.4914 1483.8814 1487.2063 1488.4477 1489.7717 1502.8983 1590.9232 1637.8670 2946.0134 2946.9402 2948.0994 2948.5906 2949.5496 2950.5413 2951.2715 2954.5157 2957.4113 2960.2062 2963.6649 2964.7722 2967.6064 2971.2542 2981.1502 2982.3606 2985.1170 2987.1137 2990.3509 2996.7994 3003.1776 3011.4626 3017.0608 3021.7947 3024.1789 3030.1825 3037.1920 3043.1921 3048.4157 3067.9589 3069.9306 3113.3940 3128.9710 3160.7830 3568.0371 3575.5142</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">4.9740 5.3789 4.1692 2.7931 1.9106 3.9431 2.4813 2.0360 4.0847 3.1092 2.9024 1.7433 1.7765 2.4414 3.2942 1.9867 2.0967 3.5020 5.2048 2.5732 3.1129 1.1048 3.6237 2.4781 3.5216 1.2965 2.8206 2.5577 2.7060 2.6974 1.4750 2.9417 2.9991 3.0121 3.8334 2.8502 3.1976 3.7428 4.1302 4.2798 5.6544 4.6764 1.1555 1.0580 1.0712 1.1053 1.7732 1.1390 1.1890 2.4262 1.2552 1.7982 2.6568 1.3601 1.4885 1.8836 1.8883 1.5797 1.7949 1.5429 1.4074 2.6367 1.6734 2.7161 2.9527 1.7708 2.5223 1.1862 2.8172 2.7286 2.2238 2.6855 2.0933 2.2289 2.1612 2.0032 2.4852 1.5550 2.2921 1.3665 1.5826 1.2573 1.8279 1.9134 1.4641 1.4315 1.4261 1.3930 1.8244 1.3730 1.3259 1.3071 1.5888 1.2062 1.0372 1.1538 1.2540 1.1320 1.0859 1.1623 1.1058 1.7609 1.1854 1.3940 1.3155 1.4075 1.5006 1.4365 1.4599 1.7316 1.6119 1.6500 1.5473 1.2175 6.1978 1.1127 1.0764 2.1745 1.0941 1.1085 1.0899 1.0851 1.0849 1.0847 1.0876 1.2739 1.0428 1.0900 1.0917 1.0945 1.0944 1.8785 1.2248 6.6688 6.4512 1.0670 1.0589 1.0585 1.0588 1.0593 1.0591 1.0595 1.0596 1.0599 1.0592 1.0603 1.0621 1.0585 1.0366 1.0953 1.0942 1.0918 1.0717 1.0971 1.1001 1.1018 1.1019 1.1003 1.0959 1.1019 1.1043 1.1046 1.1045 1.1009 1.1007 1.0993 1.0885 1.0895 1.0985 1.0652 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0002 0.0003 0.0012 0.0010 0.0014 0.0045 0.0044 0.0046 0.0106 0.0134 0.0142 0.0091 0.0166 0.0231 0.0363 0.0265 0.0291 0.0533 0.0862 0.0573 0.0830 0.0367 0.1338 0.0964 0.1817 0.0726 0.1637 0.1504 0.1646 0.1745 0.1090 0.2635 0.3074 0.3735 0.5099 0.3991 0.4773 0.5873 0.6948 0.7770 1.1677 1.2660 0.3456 0.3234 0.3283 0.3433 0.5574 0.3655 0.4015 0.8530 0.4523 0.6992 1.0472 0.5701 0.6406 0.8518 0.8769 0.7346 0.9036 0.8048 0.7355 1.4514 0.9403 1.5444 1.7312 1.0573 1.5378 0.7429 1.8027 1.7667 1.4810 1.8072 1.4328 1.5308 1.4878 1.4157 1.7898 1.1390 1.6988 1.0452 1.2187 1.0014 1.4988 1.5720 1.2355 1.2174 1.2485 1.2370 1.6347 1.2456 1.2275 1.2197 1.5037 1.1484 0.9956 1.1133 1.2143 1.1036 1.0645 1.1496 1.0964 1.7494 1.1803 1.3949 1.3298 1.4640 1.5919 1.5341 1.5634 1.8663 1.7424 1.7858 1.6795 1.3841 7.2111 1.3938 1.3486 2.7293 1.3748 1.3947 1.3723 1.3705 1.3735 1.3804 1.3932 1.6388 1.3424 1.4057 1.4163 1.4263 1.4286 2.4564 1.6299 9.9449 10.1964 5.4559 5.4180 5.4206 5.4239 5.4297 5.4325 5.4369 5.4498 5.4616 5.4686 5.4872 5.5007 5.4921 5.3919 5.7355 5.7343 5.7323 5.6340 5.7799 5.8209 5.8549 5.8878 5.9008 5.8957 5.9376 5.9740 6.0035 6.0265 6.0275 6.1040 6.1040 6.2166 6.2848 6.4661 7.9901 8.0295</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="171">0.2199 0.3893 0.0703 0.0342 0.0036 0.3014 0.0917 0.1144 0.3893 0.2381 0.1561 0.0561 0.0289 0.0551 0.1134 0.0088 0.0184 0.0198 0.4159 0.6596 0.5430 0.0003 2.9952 3.3519 15.9247 81.7062 11.6592 12.5930 7.5683 38.0290 102.4118 0.0342 0.0142 0.1089 2.1846 0.3088 2.2688 5.6707 0.5734 0.2568 0.2690 4.4315 12.6956 19.2186 0.3610 3.7088 54.3787 3.3188 1.2303 33.7106 0.1631 17.4804 13.4616 0.7452 0.5252 1.0035 4.7847 2.0900 16.3535 21.1290 7.4407 4.1178 5.8231 0.1995 0.2328 5.0073 1.4751 0.9989 4.1503 4.0279 6.2762 0.1735 0.3743 0.1292 0.6810 14.6840 2.4145 2.4830 19.2995 341.7090 21.3891 19.6004 52.9247 3.2549 14.0063 13.0638 1.8367 0.8212 10.4498 0.7369 0.6593 2.1489 12.2688 0.0875 0.1194 1.6390 2.6010 0.4458 0.2047 1.8831 0.5986 15.4830 2.3763 3.0122 0.9324 0.1170 0.4661 4.5064 0.3922 1.0072 0.7882 0.4949 1.9797 11.3390 11.5428 1.2504 0.3326 20.7405 9.8921 2.1745 0.7834 0.0111 1.0808 1.0417 2.7592 12.2153 12.2453 1.4783 1.3911 3.1558 45.7262 54.9085 16.1124 30.9589 11.9215 17.5164 5.8151 0.2225 1.5649 2.2572 0.8255 1.0165 2.1183 23.8783 5.8230 50.1449 144.6659 217.7170 36.9990 0.9550 6.4305 6.8208 9.8528 1.1018 2.1362 4.5467 16.3008 21.7110 4.7588 10.3292 57.5273 6.5779 367.6390 73.3238 98.2138 55.9625 12.6896 14.1354 23.1520 52.6145 27.0611</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="59">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="-5.255943"
                        y3="-0.003901"
                        z3="0.426823"/>
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                        x3="11.185271"
                        y3="-2.162205"
                        z3="-0.254097"/>
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                        x3="-4.455799"
                        y3="-1.159774"
                        z3="0.217682"/>
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                        x3="-6.66743"
                        y3="-0.138437"
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                        x3="-5.062496"
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                        z3="-0.009896"/>
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                        id="a22"
                        x3="-7.273975"
                        y3="-1.390921"
                        z3="0.182637"/>
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                        id="a23"
                        x3="-6.470544"
                        y3="-2.534208"
                        z3="-0.028127"/>
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                        id="a24"
                        x3="1.123581"
                        y3="0.417575"
                        z3="-0.628709"/>
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                        id="a25"
                        x3="1.692695"
                        y3="1.867857"
                        z3="-1.481173"/>
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                        id="a26"
                        x3="2.665142"
                        y3="0.935609"
                        z3="1.305417"/>
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                        x3="3.226482"
                        y3="2.402739"
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                        y3="3.326289"
                        z3="0.386491"/>
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                        x3="4.127322"
                        y3="0.995619"
                        z3="-1.422354"/>
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                        y3="-0.476003"
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                        z3="-1.523608"/>
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                        x3="5.637448"
                        y3="1.479846"
                        z3="0.563306"/>
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                        id="a36"
                        x3="-1.568693"
                        y3="4.218092"
                        z3="0.363621"/>
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                        z3="1.243334"/>
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                        z3="-1.358385"/>
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                        x3="-3.14416"
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                        z3="-1.528984"/>
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                        id="a44"
                        x3="-4.98382"
                        y3="2.154976"
                        z3="-1.356436"/>
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                        id="a45"
                        x3="-3.470915"
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                        z3="-1.266291"/>
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                        y3="-2.279916"
                        z3="-0.533234"/>
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                        id="a50"
                        x3="9.884363"
                        y3="-1.842921"
                        z3="1.468626"/>
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                        id="a51"
                        x3="10.463084"
                        y3="-0.344741"
                        z3="0.713718"/>
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                        id="a52"
                        x3="11.43042"
                        y3="-1.688276"
                        z3="-1.223511"/>
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                        id="a53"
                        x3="10.849583"
                        y3="-3.195733"
                        z3="-0.462794"/>
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                        id="a54"
                        x3="12.117216"
                        y3="-2.222588"
                        z3="0.337897"/>
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                        id="a55"
                        x3="-7.286639"
                        y3="0.750623"
                        z3="0.575221"/>
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                        id="a56"
                        x3="-8.364697"
                        y3="-1.483858"
                        z3="0.171752"/>
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                        id="a57"
                        x3="-6.935061"
                        y3="-3.51346"
                        z3="-0.204778"/>
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                        id="a58"
                        x3="-2.73288"
                        y3="-0.212081"
                        z3="0.437958"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.737966"
                        y3="-4.342795"
                        z3="-0.349417"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a58" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a51" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a55" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,14,12,10,8,6,4,3,5,7,9,11,13,22,15,20,23,17,21,19,2,1/CRV:15.3,17.3,18.3,19.3,20.3,21.3/rA:59OOCCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s17;s2s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;s22;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
