<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192949</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.48241"
                        y3="0.10507"
                        z3="-1.85048"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.22009"
                        y3="-0.00632"
                        z3="-0.76459"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.23718"
                        y3="0.35948"
                        z3="0.25317"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.4109"
                        y3="-0.91344"
                        z3="-0.10601"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.01139"
                        y3="-0.86038"
                        z3="0.51858"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.73285"
                        y3="0.33373"
                        z3="-0.14028"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.61632"
                        y3="-0.01932"
                        z3="-0.41425"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.52095"
                        y3="1.5750"
                        z3="-0.35424"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.02639"
                        y3="1.6825"
                        z3="0.04544"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.35977"
                        y3="-2.07721"
                        z3="0.22942"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.74902"
                        y3="-1.55158"
                        z3="-0.19993"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.20613"
                        y3="0.43316"
                        z3="0.33734"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.75309"
                        y3="-2.16782"
                        z3="0.26005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.44673"
                        y3="0.53473"
                        z3="1.76314"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.82051"
                        y3="0.81115"
                        z3="0.05299"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.16807"
                        y3="-2.0952"
                        z3="0.8359"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.9292"
                        y3="-0.89846"
                        z3="0.3389"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.13926"
                        y3="2.28622"
                        z3="1.44458"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.96053"
                        y3="1.46579"
                        z3="-0.53141"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.4548"
                        y3="1.50229"
                        z3="-0.22028"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.22913"
                        y3="-1.0133"
                        z3="0.01331"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.09487"
                        y3="0.46818"
                        z3="-0.71288"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.07835"
                        y3="0.12678"
                        z3="-0.37529"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.28499"
                        y3="-0.92287"
                        z3="-1.22479"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.08616"
                        y3="-0.69368"
                        z3="1.61793"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.75713"
                        y3="0.13189"
                        z3="-1.24323"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.58316"
                        y3="1.5104"
                        z3="-1.46019"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.04261"
                        y3="2.50717"
                        z3="-0.07347"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.43343"
                        y3="2.40829"
                        z3="-0.67766"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.09042"
                        y3="-2.9947"
                        z3="-0.31636"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.33753"
                        y3="-2.32838"
                        z3="1.3016"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.52074"
                        y3="-1.78888"
                        z3="0.54591"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.0703"
                        y3="-2.01628"
                        z3="-1.15189"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.21555"
                        y3="0.78538"
                        z3="1.40347"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.2099"
                        y3="-3.02073"
                        z3="0.70958"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.79863"
                        y3="-2.37895"
                        z3="-0.82664"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.9497"
                        y3="1.47847"
                        z3="1.99419"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.48111"
                        y3="0.54735"
                        z3="2.29367"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.03621"
                        y3="-0.28082"
                        z3="2.19431"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.98962"
                        y3="0.65704"
                        z3="1.13688"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.59084"
                        y3="1.88855"
                        z3="-0.0597"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.12679"
                        y3="-2.04798"
                        z3="1.94633"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.71025"
                        y3="-3.03627"
                        z3="0.60583"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.18069"
                        y3="2.55404"
                        z3="1.65185"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.18583"
                        y3="1.58505"
                        z3="2.22723"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.45879"
                        y3="3.19687"
                        z3="1.55802"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.81533"
                        y3="1.22575"
                        z3="-1.60468"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.52589"
                        y3="2.47333"
                        z3="-0.38348"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.59355"
                        y3="1.02894"
                        z3="-2.1359"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.97599"
                        y3="2.22624"
                        z3="-0.87867"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.64107"
                        y3="1.8601"
                        z3="0.81228"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.74877"
                        y3="-1.97237"
                        z3="0.01959"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.47105"
                        y3="-0.52632"
                        z3="-0.44543"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.91981"
                        y3="0.45632"
                        z3="-1.7975"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.89135"
                        y3="1.19071"
                        z3="-0.50739"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
               </bondArray>
               <formula concise="C 21 H 32 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/C21H32O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h11,13,16-19,23H,4-10,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,14,15,16,20,13,19,10,11,21,8,9,17,23,12,5,4,6,3,7,2,1/CRV:11.3,14.3,15.3,22.1/rA:55OO1CCCCCCCCCCCCCCC3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s6s8;s4;s7s10;s6;s5;s3;s7;s13;s12s16;s9;s12;s19;s17;s15;s2s20s21;s4;s5;s6;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s1;s20;s20;s21;s22;s22;s22;/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-1162.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=000192949.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000192949</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">7 49 23 4 7 8 14 5 10 24 6 13 25 9 12 26 11 15 9 27 28 18 29 11 30 31 32 33 17 19 34 16 35 36 37 38 39 22 40 41 17 42 43 21 44 45 46 20 47 48 23 50 51 23 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4478 0.9733 1.2136 1.5595 1.5783 1.536 1.5345 1.5335 1.5386 1.1259 1.5537 1.5364 1.1144 1.5589 1.5519 1.1215 1.5529 1.5356 1.5508 1.1096 1.1045 1.5328 1.123 1.5462 1.101 1.1014 1.0991 1.107 1.5153 1.546 1.1229 1.5294 1.1066 1.108 1.0941 1.1018 1.0948 1.5258 1.1078 1.1074 1.5028 1.1122 1.1102 1.345 1.0951 1.0999 1.0954 1.5267 1.1093 1.1072 1.5182 1.1087 1.1086 1.4738 1.0908 1.0964 1.0987 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">7 4 4 4 7 7 8 3 3 3 5 5 10 4 4 4 6 6 13 5 5 5 9 9 12 1 1 1 3 3 11 3 3 3 9 9 27 6 6 6 8 8 18 4 4 4 11 11 30 7 7 7 10 10 32 6 6 6 17 17 19 5 5 5 16 16 35 3 3 3 37 37 38 7 7 7 22 22 40 13 13 13 17 17 42 12 12 16 9 9 9 44 44 45 12 12 12 20 20 47 19 19 19 23 23 50 17 17 23 15 15 15 53 53 54 2 2 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">49 7 8 14 8 14 14 5 10 24 10 24 24 6 13 25 13 25 25 9 12 26 12 26 26 3 11 15 11 15 15 9 27 28 27 28 28 8 18 29 18 29 29 11 30 31 30 31 31 10 32 33 32 33 33 17 19 34 19 34 34 16 35 36 35 36 36 37 38 39 38 39 39 22 40 41 40 41 41 17 42 43 42 43 43 16 21 21 44 45 46 45 46 46 20 47 48 47 48 48 23 50 51 50 51 51 23 52 52 53 54 55 54 55 55 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">111.216 99.7695 107.9255 113.0921 115.4775 108.9175 111.2487 111.1923 103.9112 107.1547 120.0143 107.6353 106.2168 106.9203 110.862 110.2267 110.1404 109.6029 109.0662 112.4055 111.9299 106.8037 111.7312 106.4641 107.0757 108.5452 103.2729 109.1414 104.6633 115.2629 115.1272 113.723 108.7797 110.311 108.3572 109.3391 106.0238 112.2529 113.384 106.4428 111.5121 105.8706 106.795 103.6772 111.8002 111.8551 111.4359 111.4678 106.712 107.2766 111.5112 108.6839 111.6558 110.9074 106.8059 113.3917 109.4564 108.6794 110.7749 105.7053 108.6583 110.8903 110.0767 110.3433 109.7422 109.8961 105.7673 111.6607 110.8207 112.0865 106.9372 108.1718 106.9045 112.3741 110.0097 109.4251 109.4114 109.928 105.4613 112.4493 110.0963 109.4843 108.3716 111.0476 105.1308 117.2879 122.411 120.1032 111.8305 111.4986 111.2835 107.5948 107.2353 107.152 112.2741 109.588 109.9482 109.2958 109.5861 105.949 111.0706 110.774 111.2225 109.7486 108.5736 105.2708 123.6902 122.282 114.0274 111.5927 111.3983 111.4096 106.6001 107.6512 107.958 121.2329 122.8099 115.9312</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="200">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="200">49 49 49 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 10 10 10 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 12 12 12 26 26 26 5 5 5 9 9 9 26 26 26 1 1 1 3 3 3 15 15 15 1 1 1 3 3 3 11 11 11 3 3 3 27 27 27 28 28 28 6 6 6 8 8 8 29 29 29 4 4 4 30 30 30 31 31 31 6 6 19 19 34 34 6 6 6 17 17 17 34 34 34 5 5 5 35 35 35 36 36 36 7 7 7 40 40 40 41 41 41 13 13 42 42 43 43 12 12 16 16 12 12 12 47 47 47 48 48 48 19 19 50 50 51 51 17 17 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="200">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="200">7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="200">3 11 15 5 10 24 5 10 24 5 10 24 1 11 15 1 11 15 1 11 15 9 27 28 9 27 28 9 27 28 37 38 39 37 38 39 37 38 39 6 13 25 6 13 25 6 13 25 11 30 31 11 30 31 11 30 31 9 12 26 9 12 26 9 12 26 16 35 36 16 35 36 16 35 36 8 18 29 8 18 29 8 18 29 17 19 34 17 19 34 17 19 34 10 32 33 10 32 33 10 32 33 22 40 41 22 40 41 22 40 41 6 18 29 6 18 29 6 18 29 44 45 46 44 45 46 44 45 46 7 32 33 7 32 33 7 32 33 16 21 16 21 16 21 20 47 48 20 47 48 20 47 48 17 42 43 17 42 43 17 42 43 53 54 55 53 54 55 53 54 55 12 21 12 21 12 21 23 52 23 52 23 50 51 23 50 51 23 50 51 2 21 2 21 2 21 2 20 2 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="200">82.2535 -167.047 -44.1117 176.0671 45.6205 -66.5623 -62.9719 166.5814 54.3987 60.5331 -69.9135 177.9037 73.7583 -36.0027 -163.507 -41.5821 -151.3431 81.1525 -167.5748 82.6641 -44.8402 53.4692 -67.38 176.7237 164.06 43.2108 -72.6855 -71.147 168.0038 52.1075 -174.886 -55.7827 63.5604 75.1686 -165.7281 -46.385 -53.2318 65.8715 -174.7854 64.7096 -175.2184 -54.3563 -173.8395 -53.7675 67.0946 -52.3683 67.7037 -171.4342 -37.6804 -157.8413 82.547 -162.6526 77.1864 -42.4252 75.1804 -44.9805 -164.5922 -57.367 175.9269 59.0394 -177.9006 55.3932 -61.4943 62.1021 -64.604 178.5085 -177.8138 60.5555 -55.8082 -59.6812 178.6882 62.3245 60.6401 -60.9906 -177.3542 50.0024 -77.4851 165.3957 176.8151 49.3277 -67.7916 -66.6074 165.9052 48.7859 -45.614 -169.855 71.6164 -172.6844 63.0746 -55.454 71.1095 -53.1315 -171.6601 -99.4994 137.9541 20.4799 14.048 -108.4985 134.0273 141.6354 19.089 -98.3853 -52.9642 -175.132 69.4475 -175.3804 62.4519 -52.9687 62.5807 -59.5871 -175.0076 -48.3762 80.1018 -164.116 72.7094 -158.8126 -43.0304 -172.1597 -43.6817 72.1005 -63.768 56.7474 176.3247 168.3593 -71.1253 48.4519 53.1451 173.6605 -66.7623 14.2205 136.6772 -104.3305 134.6287 -102.9146 16.0777 -106.2695 16.1872 135.1795 41.3786 -143.7339 164.9003 -20.2121 -77.5761 97.3115 173.6019 51.9482 -64.1193 47.8445 -73.8092 170.1233 -67.8564 170.4899 54.4224 54.1131 -66.8377 178.0572 175.9397 54.9889 -60.1162 -68.1533 170.8959 55.7907 -70.4763 48.5422 169.1618 52.03 171.0485 -68.3319 167.3968 -73.5846 47.035 -45.5467 139.442 76.3883 -98.6231 -168.6189 16.3697 0.0372 -179.7109 174.785 -4.9632 -55.9383 -178.1763 65.1122 65.8821 -56.3559 -173.0674 -178.4223 59.3397 -57.3719 -146.631 35.1759 -23.7997 158.0073 90.7733 -87.4198 174.1799 -7.6584 -6.0532 172.1085</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="200">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">330</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 20503 NPrTT= 102054 LenC2= 18173 LenP2D= 57338.</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= 294 RedAO= T EigKep= 7.43D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 9 out of a maximum of 330</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="159">0.00227 0.00289 0.00314 0.00345 0.00362 0.00455 0.00488 0.00570 0.00669 0.00700 0.00859 0.00909 0.01112 0.01177 0.01491 0.01707 0.01984 0.02115 0.02319 0.02733 0.02902 0.03261 0.03338 0.03461 0.03495 0.03621 0.03733 0.03849 0.04018 0.04158 0.04297 0.04321 0.04470 0.04553 0.04719 0.04742 0.04785 0.04879 0.04903 0.05028 0.05058 0.05107 0.05252 0.05261 0.05320 0.05345 0.05398 0.05441 0.05475 0.05511 0.05543 0.05565 0.05593 0.05788 0.05980 0.06059 0.06134 0.06795 0.06872 0.07358 0.07394 0.08024 0.08096 0.08371 0.08412 0.08575 0.08681 0.08817 0.09337 0.09432 0.09607 0.10005 0.11441 0.11592 0.11855 0.12363 0.12613 0.13705 0.14363 0.15257 0.15388 0.15818 0.15948 0.15986 0.15998 0.16000 0.16000 0.16011 0.16034 0.16056 0.16217 0.16312 0.16685 0.17567 0.18313 0.19082 0.20106 0.20592 0.21153 0.22025 0.22499 0.22982 0.24487 0.24831 0.25977 0.26332 0.26536 0.26637 0.26803 0.27413 0.27957 0.28076 0.28388 0.28612 0.28643 0.28848 0.29097 0.29185 0.29569 0.29786 0.30003 0.30773 0.31110 0.31230 0.31254 0.31380 0.31826 0.32206 0.32369 0.32556 0.32647 0.32679 0.32746 0.32772 0.32814 0.32886 0.32923 0.32930 0.32953 0.32992 0.33329 0.33504 0.33584 0.33656 0.33769 0.33784 0.33899 0.34106 0.34185 0.34244 0.34268 0.34337 0.34503 0.34688 0.35263 0.37464 0.52089 0.54011 0.84646</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.49072914D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00108225 0.00000084</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000080 0.00000041</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="376">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="376">2.82381 1.87435 2.39982 2.94650 2.99854 2.92552 2.93998 2.91312 2.92545 2.10164 2.95411 2.91925 2.10166 2.96798 2.96697 2.10719 2.95504 2.92188 2.96045 2.09779 2.09693 2.93412 2.09746 2.96144 2.08621 2.09275 2.08787 2.08404 2.88939 2.93335 2.10606 2.92127 2.09068 2.09636 2.08850 2.08101 2.08705 2.91935 2.08901 2.10188 2.86439 2.10249 2.08896 2.59430 2.08969 2.08499 2.08947 2.91458 2.09606 2.08861 2.88933 2.08666 2.09881 2.78924 2.07476 2.08867 2.08617 2.08892 1.88747 1.74163 1.88814 1.96219 2.01897 1.89211 1.95203 1.98454 1.80781 1.83951 2.10091 1.85840 1.85360 1.88642 1.94278 1.92331 1.92282 1.91167 1.87696 1.97019 1.97899 1.83723 1.95552 1.85562 1.85351 1.91823 1.81999 1.89126 1.79963 2.01383 2.00999 2.00302 1.88229 1.94291 1.86178 1.89442 1.87349 1.94091 1.98480 1.86187 1.98699 1.82837 1.84642 1.80746 1.96356 1.93604 1.94880 1.93789 1.87139 1.87099 1.93438 1.88688 1.94818 1.94835 1.87481 1.95639 1.93466 1.87333 1.94234 1.85572 1.89744 1.94318 1.91993 1.90712 1.91025 1.91426 1.86756 1.93515 1.95321 1.95315 1.87194 1.87927 1.86697 1.98794 1.91227 1.89599 1.90421 1.90581 1.85276 1.96295 1.88354 1.93969 1.88847 1.92347 1.86171 2.03763 2.13708 2.10761 1.93992 1.97700 1.92624 1.87125 1.86910 1.87568 1.97270 1.89090 1.92216 1.90218 1.90777 1.86487 1.94701 1.95302 1.91879 1.89885 1.87650 1.86633 2.15820 2.10251 2.02075 1.94282 1.93857 1.93253 1.87548 1.87970 1.89239 2.13077 2.12941 2.02164 1.31544 -3.04886 -0.89957 -3.13965 0.83289 -1.11077 -1.02259 2.94995 1.00629 1.14162 -1.16902 -3.11268 1.22553 -0.70675 -2.91327 -0.79453 -2.72680 1.34986 -3.00276 1.34815 -0.85837 0.91063 -1.16134 3.07098 2.84591 0.77393 -1.27693 -1.25968 2.95154 0.90067 -2.94421 -0.85493 1.24042 1.43061 -2.76329 -0.66794 -0.81587 1.27341 -2.91443 1.05644 -3.11290 -1.03202 -3.06810 -0.95426 1.12662 -0.96135 1.15249 -3.04981 -0.62869 -2.73567 1.45133 -2.86946 1.30674 -0.78944 1.30461 -0.80237 -2.89855 -0.96850 3.06699 1.04828 -3.09469 0.94081 -1.07790 1.12728 -1.12041 -3.13912 -3.09301 1.06945 -0.97590 -1.00060 -3.12133 1.11651 1.08186 -1.03886 -3.08421 0.88481 -1.38589 2.86873 -3.13861 0.87388 -1.15469 -1.12094 2.89155 0.86298 -0.80749 -2.98949 1.22391 -3.06267 1.03852 -1.03127 1.20156 -0.98044 -3.05023 -1.66696 2.48623 0.43584 0.33730 -1.79270 2.44009 2.54627 0.41628 -1.63411 -0.99591 -3.13406 1.13222 3.12863 0.99049 -1.02642 1.03386 -1.10429 -3.12119 -0.86657 1.40298 -2.87140 1.21688 -2.79675 -0.78795 -3.05249 -0.78294 1.22586 -1.26477 0.84334 2.94726 2.77096 -1.40411 0.69981 0.77283 2.88094 -1.29832 0.17159 2.29293 -1.89169 2.28853 -1.87332 0.22525 -1.90716 0.21418 2.31275 0.76173 -2.42438 2.93949 -0.24662 -1.28026 1.81681 2.96136 0.85149 -1.18243 0.77145 -1.33842 2.91084 -1.26669 2.90663 0.87271 0.94858 -1.13313 3.11451 3.07493 0.99322 -1.04233 -1.16436 3.03711 1.00157 -1.11727 0.97186 3.07548 1.02529 3.11442 -1.06514 3.04321 -1.15084 0.95278 -0.83975 2.34556 1.23909 -1.85879 -3.01464 0.17068 -0.10487 3.10268 2.99046 -0.08517 -0.96132 -3.09329 1.11873 1.14213 -0.98983 -3.06100 -3.10871 1.04251 -1.02866 -2.59198 0.60474 -0.42912 2.76761 1.58621 -1.50025 3.11410 -0.08258 -0.09063 2.99587</array>
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                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000085 0.000012 0.007662 0.001082</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.271409e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">7 49 23 4 7 8 14 5 10 24 6 13 25 9 12 26 11 15 9 27 28 18 29 11 30 31 32 33 17 19 34 16 35 36 37 38 39 22 40 41 17 42 43 21 44 45 46 20 47 48 23 50 51 23 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4943 0.9919 1.2699 1.5592 1.5868 1.5481 1.5558 1.5416 1.5481 1.1121 1.5632 1.5448 1.1122 1.5706 1.5701 1.1151 1.5637 1.5462 1.5666 1.1101 1.1096 1.5527 1.1099 1.5671 1.104 1.1074 1.1049 1.1028 1.529 1.5523 1.1145 1.5459 1.1063 1.1093 1.1052 1.1012 1.1044 1.5449 1.1055 1.1123 1.5158 1.1126 1.1054 1.3728 1.1058 1.1033 1.1057 1.5423 1.1092 1.1052 1.529 1.1042 1.1106 1.476 1.0979 1.1053 1.104 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">7 4 4 4 7 7 8 3 3 3 5 5 10 4 4 4 6 6 13 5 5 5 9 9 12 1 1 1 3 3 11 3 3 3 9 9 27 6 6 6 8 8 18 4 4 4 11 11 30 7 7 7 10 10 32 6 6 6 17 17 19 5 5 5 16 16 35 3 3 3 37 37 38 7 7 7 22 22 40 13 13 13 17 17 42 12 12 16 9 9 9 44 44 45 12 12 12 20 20 47 19 19 19 23 23 50 17 17 23 15 15 15 53 53 54 2 2 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">49 7 8 14 8 14 14 5 10 24 10 24 24 6 13 25 13 25 25 9 12 26 12 26 26 3 11 15 11 15 15 9 27 28 27 28 28 8 18 29 18 29 29 11 30 31 30 31 31 10 32 33 32 33 33 17 19 34 19 34 34 16 35 36 35 36 36 37 38 39 38 39 39 22 40 41 40 41 41 17 42 43 42 43 43 16 21 21 44 45 46 45 46 46 20 47 48 47 48 48 23 50 51 50 51 51 23 52 52 53 54 55 54 55 55 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">108.1441 99.7881 108.1822 112.4253 115.6787 108.4097 111.8428 113.7058 103.5798 105.396 120.3734 106.4783 106.2037 108.0841 111.3129 110.1973 110.1697 109.5306 107.5419 112.8836 113.3877 105.2657 112.0433 106.3194 106.1983 109.9063 104.2777 108.3611 103.1111 115.3842 115.1642 114.7646 107.8475 111.3204 106.6721 108.5423 107.3432 111.2057 113.7206 106.6775 113.8462 104.7578 105.7921 103.5598 112.5035 110.9272 111.6581 111.033 107.2227 107.2 110.8317 108.11 111.6227 111.6324 107.4186 112.0931 110.8478 107.3341 111.2877 106.325 108.7152 111.3359 110.0039 109.2699 109.4493 109.6791 107.0031 110.8759 111.9107 111.9074 107.2543 107.6743 106.9696 113.9006 109.5652 108.6324 109.1032 109.195 106.1556 112.4685 107.9189 111.1361 108.2011 110.2066 106.668 116.7477 122.4455 120.757 111.1492 113.2736 110.3655 107.2149 107.0914 107.4685 113.0276 108.3405 110.1316 108.9866 109.3073 106.8489 111.5553 111.9 109.9386 108.7963 107.5156 106.933 123.6555 120.465 115.7802 111.3152 111.0721 110.7259 107.457 107.699 108.4262 122.0839 122.0063 115.8314</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="199">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="199">49 49 49 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 10 10 10 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 12 12 12 26 26 26 5 5 5 9 9 9 26 26 26 1 1 1 3 3 3 15 15 15 1 1 1 3 3 3 11 11 11 3 3 3 27 27 27 28 28 28 6 6 6 8 8 8 29 29 29 4 4 4 30 30 30 31 31 31 6 6 19 19 34 34 6 6 6 17 17 17 34 34 34 5 5 5 35 35 35 36 36 36 7 7 7 40 40 40 41 41 41 13 13 42 42 43 43 12 12 16 16 12 12 12 47 47 47 48 48 48 19 19 50 50 51 51 17 17 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="199">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="199">7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="199">3 11 15 5 10 24 5 10 24 5 10 24 1 11 15 1 11 15 1 11 15 9 27 28 9 27 28 9 27 28 37 38 39 37 38 39 37 38 39 6 13 25 6 13 25 6 13 25 11 30 31 11 30 31 11 30 31 9 12 26 9 12 26 9 12 26 16 35 36 16 35 36 16 35 36 8 18 29 8 18 29 8 18 29 17 19 34 17 19 34 17 19 34 10 32 33 10 32 33 10 32 33 22 40 41 22 40 41 22 40 41 6 18 29 6 18 29 6 18 29 44 45 46 44 45 46 44 45 46 7 32 33 7 32 33 7 32 33 16 21 16 21 16 21 20 47 48 20 47 48 20 47 48 17 42 43 17 42 43 17 42 43 53 54 55 53 54 55 53 54 55 12 21 12 21 12 21 23 52 23 52 23 50 51 23 50 51 23 50 51 2 21 2 21 2 21 2 20 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="199">75.3692 -174.687 -51.5416 -179.8888 47.7212 -63.6422 -58.5903 169.0196 57.6562 65.4099 -66.9801 -178.3435 70.2175 -40.4936 -166.9184 -45.523 -156.2342 77.3411 -172.0454 77.2435 -49.1813 52.1752 -66.5401 175.954 163.0584 44.3431 -73.1627 -72.1741 169.1106 51.6048 -168.6907 -48.9837 71.0709 81.9681 -158.3249 -38.2703 -46.7462 72.9609 -166.9846 60.5296 -178.3561 -59.1304 -175.7892 -54.675 64.5508 -55.0813 66.0329 -174.7414 -36.0212 -156.7423 83.1552 -164.4081 74.8708 -45.2317 74.7488 -45.9722 -166.0747 -55.4909 175.7259 60.0623 -177.3125 53.9043 -61.7593 64.5885 -64.1947 -179.8583 -177.2167 61.2749 -55.9149 -57.3304 -178.8388 63.9713 61.9862 -59.5222 -176.7121 50.6958 -79.4057 164.3659 -179.8291 50.0694 -66.159 -64.2251 165.6735 49.445 -46.2657 -171.285 70.1249 -175.478 59.5026 -59.0875 68.8443 -56.175 -174.7651 -95.5097 142.4506 24.9717 19.3256 -102.7142 139.807 145.8907 23.851 -93.6278 -57.0615 -179.5682 64.8716 179.2574 56.7507 -58.8095 59.2357 -63.271 -178.8312 -49.6508 80.3849 -164.5192 69.7221 -160.2422 -45.1463 -174.8949 -44.8593 70.2367 -72.4661 48.32 168.8657 158.7642 -80.4498 40.0959 44.2798 165.0658 -74.3885 9.8312 131.3752 -108.3857 131.1229 -107.3331 12.906 -109.2724 12.2716 132.5107 43.6439 -138.9068 168.4203 -14.1304 -73.3537 104.0956 169.6734 48.787 -67.7484 44.2007 -76.6857 166.7789 -72.5757 166.5378 50.0024 54.3496 -64.9235 178.4484 176.1803 56.9072 -59.7209 -66.7131 174.0138 57.3857 -64.0151 55.6835 176.2121 58.7447 178.4433 -61.0281 174.363 -65.9384 54.5901 -48.114 134.3908 70.9944 -106.5008 -172.7259 9.779 -6.0087 177.7706 171.3406 -4.88 -55.0795 -177.2322 64.0987 65.4394 -56.7133 -175.3824 -178.116 59.7313 -58.9378 -148.5097 34.6493 -24.5868 158.5722 90.883 -85.958 178.4247 -4.7316 -5.1927</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="199">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.482406"
                                 y3="0.105072"
                                 z3="-1.85048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 id="a20"
                                 x3="-4.454796"
                                 y3="1.502291"
                                 z3="-0.220277">
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                                 x3="-4.229131"
                                 y3="-1.013298"
                                 z3="0.013313">
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                                 id="a23"
                                 x3="-5.078353"
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                                 y3="-0.922867"
                                 z3="-1.224794">
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                                 id="a25"
                                 x3="0.086156"
                                 y3="-0.693678"
                                 z3="1.617925">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.757131"
                                 y3="0.131886"
                                 z3="-1.243231">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.583156"
                                 y3="1.510396"
                                 z3="-1.460192">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.042613"
                                 y3="2.507165"
                                 z3="-0.073467">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.43343"
                                 y3="2.40829"
                                 z3="-0.677655">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.090419"
                                 y3="-2.994699"
                                 z3="-0.316355">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.337534"
                                 y3="-2.328385"
                                 z3="1.301602">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.520739"
                                 y3="-1.788877"
                                 z3="0.545905">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.070297"
                                 y3="-2.016285"
                                 z3="-1.151885">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.21555"
                                 y3="0.785382"
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                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.209896"
                                 y3="-3.020725"
                                 z3="0.709578">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.79863"
                                 y3="-2.378948"
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.949703"
                                 y3="1.478473"
                                 z3="1.994194">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.481112"
                                 y3="0.547348"
                                 z3="2.293673">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.036212"
                                 y3="-0.280815"
                                 z3="2.194307">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.989615"
                                 y3="0.657043"
                                 z3="1.136879">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.590842"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.126794"
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.710247"
                                 y3="-3.036274"
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.18069"
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                                 z3="1.651851">
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                           </atom>
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                                 id="a46"
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                           </atom>
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                                 id="a47"
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                           </atom>
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                           </atom>
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                                 id="a50"
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                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.641071"
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                                 z3="0.812275">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.748766"
                                 y3="-1.972373"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.47105"
                                 y3="-0.526324"
                                 z3="-0.445427">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.919811"
                                 y3="0.456321"
                                 z3="-1.797499">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.891348"
                                 y3="1.190708"
                                 z3="-0.507385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a54" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 32 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H32O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h11,13,16-19,23H,4-10,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,14,15,16,20,13,19,10,11,21,8,9,17,23,12,5,4,6,3,7,2,1/CRV:11.3,14.3,15.3,22.1/rA:55OO1CCCCCCCCCCCCCCC3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s6s8;s4;s7s10;s6;s5;s3;s7;s13;s12s16;s9;s12;s19;s17;s15;s2s20s21;s4;s5;s6;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s1;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6641802 0.1332790 0.1226130</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.2600 1.3959 2.2024</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8708</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-180.5405 -133.9393 -142.1789</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3466 -5.1952 -3.9413</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-28.3209 18.2803 10.0407 2.3466 -5.1952 -3.9413</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">276.5327 -16.7876 -19.6517 -22.8020 21.6903 57.2467 -18.2731 1.9203 -10.8183 -8.1217</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11771.2068 -1710.4382 -771.6022 14.0662 -240.6849 37.1126 7.9495 57.8782 -17.9058 -1779.5504 -1770.7549 -409.1743 -45.3314 5.5334 17.9701</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.421125"
                                 y3="-0.02066"
                                 z3="-1.935369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.268741"
                                 y3="-0.018325"
                                 z3="-1.031323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.27107"
                                 y3="0.3534"
                                 z3="0.278858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.428146"
                                 y3="-0.923276"
                                 z3="-0.022394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.003557"
                                 y3="-0.878203"
                                 z3="0.564896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.742657"
                                 y3="0.342434"
                                 z3="-0.065153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.622891"
                                 y3="-0.036553"
                                 z3="-0.454842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.520626"
                                 y3="1.576137"
                                 z3="-0.302879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.022871"
                                 y3="1.698412"
                                 z3="0.139865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.386524"
                                 y3="-2.084748"
                                 z3="0.336845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.792242"
                                 y3="-1.551206"
                                 z3="-0.104942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.24812"
                                 y3="0.444236"
                                 z3="0.368766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.767136"
                                 y3="-2.184013"
                                 z3="0.269437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.567418"
                                 y3="0.52446"
                                 z3="1.796535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.840285"
                                 y3="0.855778"
                                 z3="-0.119582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.218216"
                                 y3="-2.112468"
                                 z3="0.797604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.966148"
                                 y3="-0.902372"
                                 z3="0.274325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.16583"
                                 y3="2.314835"
                                 z3="1.552376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.986872"
                                 y3="1.535556"
                                 z3="-0.451472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.515944"
                                 y3="1.508968"
                                 z3="-0.251438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.245892"
                                 y3="-1.022463"
                                 z3="-0.207898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.141535"
                                 y3="0.434982"
                                 z3="-0.838087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.098907"
                                 y3="0.129545"
                                 z3="-0.559787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.312854"
                                 y3="-0.946808"
                                 z3="-1.128293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.047294"
                                 y3="-0.757417"
                                 z3="1.669602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.747857"
                                 y3="0.148475"
                                 z3="-1.16322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.518966"
                                 y3="1.479732"
                                 z3="-1.408786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.040617"
                                 y3="2.524361"
                                 z3="-0.054283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.423104"
                                 y3="2.426378"
                                 z3="-0.569436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.125626"
                                 y3="-3.023663"
                                 z3="-0.181933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.364498"
                                 y3="-2.293848"
                                 z3="1.424135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.547961"
                                 y3="-1.688905"
                                 z3="0.689182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.16029"
                                 y3="-2.07184"
                                 z3="-1.004777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.264674"
                                 y3="0.73328"
                                 z3="1.444982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.247911"
                                 y3="-3.043337"
                                 z3="0.734151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.776451"
                                 y3="-2.363952"
                                 z3="-0.825178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.984701"
                                 y3="1.526206"
                                 z3="2.005859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.657881"
                                 y3="0.41526"
                                 z3="2.407693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.292883"
                                 y3="-0.223961"
                                 z3="2.161645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.012497"
                                 y3="0.852025"
                                 z3="0.972372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.596159"
                                 y3="1.906489"
                                 z3="-0.390781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.175552"
                                 y3="-2.041621"
                                 z3="1.907114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.774901"
                                 y3="-3.037502"
                                 z3="0.560132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.184338"
                                 y3="2.72777"
                                 z3="1.674669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.007054"
                                 y3="1.590148"
                                 z3="2.36905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.543598"
                                 y3="3.148883"
                                 z3="1.706142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.760672"
                                 y3="1.377645"
                                 z3="-1.525806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.60104"
                                 y3="2.536842"
                                 z3="-0.186663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.393003"
                                 y3="0.925037"
                                 z3="-2.233131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.026642"
                                 y3="2.259633"
                                 z3="-0.879906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.764014"
                                 y3="1.7483"
                                 z3="0.804361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.717355"
                                 y3="-2.010119"
                                 z3="-0.295496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.471776"
                                 y3="-0.569322"
                                 z3="-0.515665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.997671"
                                 y3="0.400926"
                                 z3="-1.932095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.958759"
                                 y3="1.14515"
                                 z3="-0.615083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a22 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 32 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H32O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h11,13,16-19,23H,4-10,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,14,15,16,20,13,19,10,11,21,8,9,17,23,12,5,4,6,3,7,2,1/CRV:11.3,14.3,15.3,22.1/rA:55OO1CCCCCCCCCCCCCCC3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s6s8;s4;s7s10;s6;s5;s3;s7;s13;s12s16;s9;s12;s19;s17;s15;s2s20s21;s4;s5;s6;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s1;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6351489 0.1305266 0.1207370</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= 282 282 282 282 282 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 20503 NPrTT= 102054 LenC2= 18108 LenP2D= 56994.</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= 294 RedAO= T EigKep= 7.80D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 282 282 282 282 282 MxSgAt= 55 MxSgA2= 55.</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">-967.991756456289</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.197850416357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206093960067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.460490666966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262640250609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.748832268390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.711658398576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.244940070086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.496107801695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.538336288385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.293396218300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.552022732465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013686444080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.552681351787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000658619322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.552870639802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189288015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.552874453607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003813806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.553136054586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000261600978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.553145580208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009525622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.553145101327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000478881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.553145710159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000608832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.553145724679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.553145726094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.553145726342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.553145726394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.553145726371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-968.553145726</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.643630238483e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.500819986892e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.443816210374e+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=      281496 IEndB=      281496 NGot=   402653184 MDV=   402475059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475059 LenY=   402388182</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">2.06944135e+00 5.49192356e-01 8.66496249e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001810066 -0.012122678 -0.023152867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.077243694 -0.012802862 -0.025403810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002833405 -0.005376693 -0.006472338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000308672 0.002268356 0.000401758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002821597 -0.003106733 -0.008483655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000446063 -0.002889929 0.001298686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001816621 0.001851617 0.008579879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004224505 0.001986268 -0.007303187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003002226 0.009394368 -0.009300101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004514435 -0.005091812 -0.000951732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006120171 -0.005209890 0.001319793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001697023 0.007471017 -0.001629285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004509030 -0.003276900 0.004433510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006276060 -0.005411558 0.005592318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000649652 0.000918203 0.007893543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003494373 -0.012256587 0.002688808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015083018 -0.002697907 0.007721641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003605350 -0.000832983 0.005707262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003626712 0.006788914 0.002947052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001528745 0.011567013 -0.002495007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021192147 0.000364678 -0.008925816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005527606 -0.000453621 -0.003633301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062013555 0.012608730 0.021852345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001178844 0.002239401 0.008585654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001788776 -0.003057591 -0.002777189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000078988 -0.001139215 0.004954938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001329384 -0.002243454 0.000641301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000051032 0.004328657 0.001718433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003958366 -0.003942669 0.005061496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000521356 -0.002353965 -0.000607942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000741354 0.000444621 0.004007742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002729163 -0.000467813 0.003026225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000295284 0.003073689 0.001634691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001004685 -0.001683598 -0.005347862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000071419 0.000203118 0.001125935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079457 0.002307141 -0.001333619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003223862 0.005847585 0.000757201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006343369 -0.002415535 0.001791737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004678891 -0.004621168 0.002402937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000425207 -0.000180079 -0.001388272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001353552 0.002654704 -0.001871256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003264067 0.001202607 0.000099255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001896689 0.003355612 0.000166101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005556109 0.002977250 0.001110129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004631540 0.003117863 0.002042275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003984849 0.005153343 -0.000339341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000450760 -0.002115836 0.000767443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000635907 -0.000726492 0.000519365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000589144 0.015420620 -0.002661468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001129831 -0.003596577 0.000335413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001763430 -0.001586226 0.002231544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000118420 -0.005541047 0.000478370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001740288 -0.005233183 0.001842826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000594717 0.000797397 -0.003590242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005167707 0.004091827 0.001930683</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077243694</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009585784</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569298797042</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569324105442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025308400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569323161453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000943989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569324401065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001239612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569324418776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569324428464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569324429881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569324429941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569324429928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-968.569324430</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.634249607336e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.454984357187e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.421411341493e+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=      281496 IEndB=      281496 NGot=   402653184 MDV=   402475059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475059 LenY=   402388182</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="294">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-18.755249 -18.735234 -9.971352 -9.953130 -9.930030 -9.916505 -9.909802 -9.908683 -9.908175 -9.905778 -9.902587 -9.901979 -9.898411 -9.897930 -9.897579 -9.897506 -9.895938 -9.890599 -9.889002 -9.888925 -9.888859 -9.885734 -9.882515 -0.926831 -0.922951 -0.792025 -0.770506 -0.732743 -0.726912 -0.699119 -0.692823 -0.671824 -0.658013 -0.650429 -0.624710 -0.611454 -0.591452 -0.573488 -0.557221 -0.554297 -0.536826 -0.508880 -0.496545 -0.486944 -0.477914 -0.461666 -0.443346 -0.429002 -0.417938 -0.413767 -0.412357 -0.403558 -0.401831 -0.397991 -0.395354 -0.381713 -0.374055 -0.369057 -0.363276 -0.359120 -0.356649 -0.347645 -0.346229 -0.337995 -0.334905 -0.333102 -0.328493 -0.328185 -0.318478 -0.315731 -0.307807 -0.306291 -0.305594 -0.300599 -0.292089 -0.290812 -0.286484 -0.281857 -0.280332 -0.274773 -0.268844 -0.257514 -0.254518 -0.243498 -0.223736 -0.213577 -0.182691 -0.081191 0.019104 0.032347 0.062869 0.067916 0.073857 0.080258 0.082859 0.090388 0.091816 0.099707 0.104138 0.109594 0.112426 0.116545 0.118999 0.123581 0.127137 0.128487 0.129319 0.134611 0.136122 0.141085 0.146854 0.148456 0.152107 0.154825 0.161873 0.162832 0.164078 0.167882 0.170272 0.174812 0.178389 0.179068 0.182879 0.187241 0.190606 0.194562 0.198454 0.200924 0.205589 0.206070 0.215421 0.221053 0.226205 0.229589 0.233574 0.234995 0.241764 0.243868 0.250181 0.254693 0.262536 0.266549 0.272580 0.276278 0.280239 0.289706 0.297501 0.299407 0.307883 0.313839 0.316911 0.321567 0.328188 0.333345 0.338164 0.344997 0.350732 0.355299 0.359907 0.364595 0.367499 0.377483 0.379007 0.383379 0.393554 0.402480 0.406720 0.408891 0.417465 0.427472 0.428977 0.440393 0.451659 0.453823 0.458769 0.463154 0.470716 0.474032 0.478169 0.489911 0.497033 0.505772 0.508929 0.513618 0.519348 0.525542 0.530205 0.539633 0.547801 0.553663 0.560590 0.573818 0.578289 0.592245 0.594277 0.602613 0.611970 0.623058 0.652444 0.656969 0.664122 0.673343 0.710517 0.722193 0.724018 0.745435 0.761567 0.771846 0.816434 0.824416 0.830140 0.838210 0.865570 0.871465 0.878634 0.890449 0.897798 0.915404 0.922715 0.940397 0.944303 0.952095 0.960764 0.969654 0.978771 0.988449 0.994443 1.008594 1.016125 1.024474 1.037782 1.050580 1.056095 1.066470 1.075937 1.082353 1.099445 1.121294 1.129582 1.133962 1.138748 1.146624 1.158040 1.162920 1.169599 1.172852 1.194262 1.202467 1.211889 1.223559 1.230072 1.243533 1.251608 1.272717 1.282153 1.297222 1.312935 1.315973 1.332344 1.363801 1.377036 1.405824 1.417178 1.452434 1.483300 1.500425 1.547498 1.656107 1.661413 1.723144 1.809121 22.381016 22.474229 22.533368 22.579231 22.595666 22.598252 22.604220 22.621508 22.635030 22.649383 22.660109 22.674997 22.682608 22.688335 22.703314 22.716918 22.722619 22.744629 22.752040 22.765632 22.774896 41.571059 41.576536</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.634249607336D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8940.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T13:40:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">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</array>
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                     </list>
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                  </module>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-22.3489865,14.7613597,7.5876268,1.5343212,-5.3721448,-3.2495137</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H32O2)]</scalar>
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                         size="3"
                         units="nonsi:debye">2.1057846 0.599277 1.0816446</array>
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                        z3="1.79653527"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.84028507"
                        y3="0.85577758"
                        z3="-0.11958151"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.21821637"
                        y3="-2.11246789"
                        z3="0.7976043"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.96614847"
                        y3="-0.90237162"
                        z3="0.27432538"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.16583039"
                        y3="2.31483518"
                        z3="1.55237634"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.98687222"
                        y3="1.53555619"
                        z3="-0.45147202"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.515944"
                        y3="1.50896832"
                        z3="-0.25143767"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.2458924"
                        y3="-1.02246261"
                        z3="-0.20789751"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.14153495"
                        y3="0.43498176"
                        z3="-0.8380867"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.09890698"
                        y3="0.12954475"
                        z3="-0.55978749"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.31285402"
                        y3="-0.94680763"
                        z3="-1.12829289"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.04729438"
                        y3="-0.75741734"
                        z3="1.66960224"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.74785719"
                        y3="0.14847495"
                        z3="-1.16321981"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.51896608"
                        y3="1.4797319"
                        z3="-1.40878602"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.0406175"
                        y3="2.52436073"
                        z3="-0.05428323"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.42310418"
                        y3="2.42637821"
                        z3="-0.56943556"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.12562551"
                        y3="-3.0236632"
                        z3="-0.18193294"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.36449788"
                        y3="-2.29384796"
                        z3="1.42413546"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.54796105"
                        y3="-1.68890513"
                        z3="0.68918171"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.16029001"
                        y3="-2.07184037"
                        z3="-1.00477683"/>
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                        id="a34"
                        x3="-2.26467354"
                        y3="0.7332797"
                        z3="1.44498167"/>
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                        id="a35"
                        x3="-0.24791056"
                        y3="-3.04333654"
                        z3="0.73415125"/>
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                        id="a36"
                        x3="-0.77645129"
                        y3="-2.36395205"
                        z3="-0.82517844"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.98470075"
                        y3="1.52620569"
                        z3="2.00585873"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.6578808"
                        y3="0.41525982"
                        z3="2.40769304"/>
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                        id="a39"
                        x3="3.29288326"
                        y3="-0.22396106"
                        z3="2.161645"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.01249749"
                        y3="0.85202452"
                        z3="0.97237171"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.59615866"
                        y3="1.90648889"
                        z3="-0.39078135"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.1755517"
                        y3="-2.04162104"
                        z3="1.90711377"/>
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                        id="a43"
                        x3="-2.77490077"
                        y3="-3.03750245"
                        z3="0.56013192"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.18433783"
                        y3="2.72776963"
                        z3="1.67466926"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.00705378"
                        y3="1.59014821"
                        z3="2.36904977"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.54359824"
                        y3="3.14888263"
                        z3="1.70614153"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.76067168"
                        y3="1.37764523"
                        z3="-1.52580598"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.60104013"
                        y3="2.5368419"
                        z3="-0.18666283"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.39300344"
                        y3="0.92503695"
                        z3="-2.23313132"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.02664183"
                        y3="2.2596334"
                        z3="-0.87990563"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.76401353"
                        y3="1.7482997"
                        z3="0.80436075"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.71735509"
                        y3="-2.01011934"
                        z3="-0.29549564"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.47177554"
                        y3="-0.56932221"
                        z3="-0.51566457"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.99767147"
                        y3="0.40092634"
                        z3="-1.93209504"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.95875853"
                        y3="1.14514969"
                        z3="-0.61508323"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H32O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h11,13,16-19,23H,4-10,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,14,15,16,20,13,19,10,11,21,8,9,17,23,12,5,4,6,3,7,2,1/CRV:11.3,14.3,15.3,22.1/rA:55OO1CCCCCCCCCCCCCCC3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s6s8;s4;s7s10;s6;s5;s3;s7;s13;s12s16;s9;s12;s19;s17;s15;s2s20s21;s4;s5;s6;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s1;s20;s20;s21;s22;s22;s22;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192949</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-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">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H32O2)]</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="3.42112"
                        y3="-0.02066"
                        z3="-1.93537"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.26874"
                        y3="-0.01833"
                        z3="-1.03132"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.27107"
                        y3="0.3534"
                        z3="0.27886"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.42815"
                        y3="-0.92328"
                        z3="-0.02239"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00356"
                        y3="-0.8782"
                        z3="0.5649"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.74266"
                        y3="0.34243"
                        z3="-0.06515"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.62289"
                        y3="-0.03655"
                        z3="-0.45484"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.52063"
                        y3="1.57614"
                        z3="-0.30288"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.02287"
                        y3="1.69841"
                        z3="0.13987"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.38652"
                        y3="-2.08475"
                        z3="0.33685"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.79224"
                        y3="-1.55121"
                        z3="-0.10494"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.24812"
                        y3="0.44424"
                        z3="0.36877"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.76714"
                        y3="-2.18401"
                        z3="0.26944"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.56742"
                        y3="0.52446"
                        z3="1.79654"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.84029"
                        y3="0.85578"
                        z3="-0.11958"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.21822"
                        y3="-2.11247"
                        z3="0.7976"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.96615"
                        y3="-0.90237"
                        z3="0.27433"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.16583"
                        y3="2.31483"
                        z3="1.55238"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.98687"
                        y3="1.53556"
                        z3="-0.45147"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.51594"
                        y3="1.50897"
                        z3="-0.25144"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.24589"
                        y3="-1.02246"
                        z3="-0.2079"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.14154"
                        y3="0.43498"
                        z3="-0.83809"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.09891"
                        y3="0.12955"
                        z3="-0.55979"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.31285"
                        y3="-0.94681"
                        z3="-1.12829"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.04729"
                        y3="-0.75742"
                        z3="1.6696"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.74786"
                        y3="0.14848"
                        z3="-1.16322"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.51897"
                        y3="1.47973"
                        z3="-1.40879"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.04062"
                        y3="2.52436"
                        z3="-0.05428"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.4231"
                        y3="2.42638"
                        z3="-0.56944"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.12563"
                        y3="-3.02366"
                        z3="-0.18193"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.3645"
                        y3="-2.29385"
                        z3="1.42414"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.54796"
                        y3="-1.68891"
                        z3="0.68918"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.16029"
                        y3="-2.07184"
                        z3="-1.00478"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.26467"
                        y3="0.73328"
                        z3="1.44498"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.24791"
                        y3="-3.04334"
                        z3="0.73415"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.77645"
                        y3="-2.36395"
                        z3="-0.82518"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.9847"
                        y3="1.52621"
                        z3="2.00586"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.65788"
                        y3="0.41526"
                        z3="2.40769"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.29288"
                        y3="-0.22396"
                        z3="2.16165"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.0125"
                        y3="0.85203"
                        z3="0.97237"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.59616"
                        y3="1.90649"
                        z3="-0.39078"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.17555"
                        y3="-2.04162"
                        z3="1.90711"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.7749"
                        y3="-3.0375"
                        z3="0.56013"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.18434"
                        y3="2.72777"
                        z3="1.67467"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.00705"
                        y3="1.59015"
                        z3="2.36905"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.5436"
                        y3="3.14888"
                        z3="1.70614"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.76067"
                        y3="1.37765"
                        z3="-1.52581"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.60104"
                        y3="2.53684"
                        z3="-0.18666"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.3930"
                        y3="0.92504"
                        z3="-2.23313"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.02664"
                        y3="2.25963"
                        z3="-0.87991"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.76401"
                        y3="1.7483"
                        z3="0.80436"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.71736"
                        y3="-2.01012"
                        z3="-0.2955"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.47178"
                        y3="-0.56932"
                        z3="-0.51567"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.99767"
                        y3="0.40093"
                        z3="-1.9321"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.95876"
                        y3="1.14515"
                        z3="-0.61508"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
               </bondArray>
               <formula concise="C 21 H 32 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/C21H32O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h11,13,16-19,23H,4-10,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,14,15,16,20,13,19,10,11,21,8,9,17,23,12,5,4,6,3,7,2,1/CRV:11.3,14.3,15.3,22.1/rA:55OO1CCCCCCCCCCCCCCC3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s6s8;s4;s7s10;s6;s5;s3;s7;s13;s12s16;s9;s12;s19;s17;s15;s2s20s21;s4;s5;s6;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s1;s20;s20;s21;s22;s22;s22;/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-1955.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=000192949-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000192949</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000209 0.000041 0.013507 0.002722</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.448201e-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">2101.5787286367</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">680</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">C21H32O2</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="-3.308159"
                                 y3="0.019056"
                                 z3="-1.927606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.386459"
                                 y3="0.090575"
                                 z3="-1.079029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.14289"
                                 y3="-0.334877"
                                 z3="0.281971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.310842"
                                 y3="0.946127"
                                 z3="-0.030919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.117348"
                                 y3="0.91436"
                                 z3="0.548441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.868677"
                                 y3="-0.304309"
                                 z3="-0.079335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.501614"
                                 y3="0.041485"
                                 z3="-0.446054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.387042"
                                 y3="-1.555356"
                                 z3="-0.297508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.114041"
                                 y3="-1.664578"
                                 z3="0.137305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.275442"
                                 y3="2.102664"
                                 z3="0.327586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.679798"
                                 y3="1.556756"
                                 z3="-0.103291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.377272"
                                 y3="-0.393052"
                                 z3="0.346499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.876993"
                                 y3="2.224014"
                                 z3="0.241601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.429376"
                                 y3="-0.499867"
                                 z3="1.802212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.710671"
                                 y3="-0.857672"
                                 z3="-0.099068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.331526"
                                 y3="2.165647"
                                 z3="0.76183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.085105"
                                 y3="0.958106"
                                 z3="0.240754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.315172"
                                 y3="-2.272026"
                                 z3="1.551987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.119133"
                                 y3="-1.483486"
                                 z3="-0.472109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.649088"
                                 y3="-1.444936"
                                 z3="-0.280974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.361195"
                                 y3="1.084706"
                                 z3="-0.24942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.01896"
                                 y3="-0.450026"
                                 z3="-0.812353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.220411"
                                 y3="-0.063078"
                                 z3="-0.600022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.20201"
                                 y3="0.964523"
                                 z3="-1.13757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.080756"
                                 y3="0.799217"
                                 z3="1.654009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.866248"
                                 y3="-0.116234"
                                 z3="-1.178435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.392358"
                                 y3="-1.464898"
                                 z3="-1.403905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.898819"
                                 y3="-2.505905"
                                 z3="-0.040875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.561171"
                                 y3="-2.39316"
                                 z3="-0.570636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.024218"
                                 y3="3.040605"
                                 z3="-0.197688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.248732"
                                 y3="2.317768"
                                 z3="1.413599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.431956"
                                 y3="1.693346"
                                 z3="0.694397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.056669"
                                 y3="2.069903"
                                 z3="-1.003775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.40201"
                                 y3="-0.676171"
                                 z3="1.424132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.354287"
                                 y3="3.08211"
                                 z3="0.70468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.878799"
                                 y3="2.398117"
                                 z3="-0.853995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.838289"
                                 y3="-1.503416"
                                 z3="2.019271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.517183"
                                 y3="-0.380904"
                                 z3="2.407562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.158086"
                                 y3="0.245326"
                                 z3="2.167462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.876695"
                                 y3="-0.849264"
                                 z3="0.993818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.460585"
                                 y3="-1.908064"
                                 z3="-0.36604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.295678"
                                 y3="2.100474"
                                 z3="1.871929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.880224"
                                 y3="3.093328"
                                 z3="0.516235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.337285"
                                 y3="-2.677035"
                                 z3="1.670655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.155863"
                                 y3="-1.544101"
                                 z3="2.365672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.387389"
                                 y3="-3.110264"
                                 z3="1.714266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.885706"
                                 y3="-1.332978"
                                 z3="-1.545959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.741981"
                                 y3="-2.486053"
                                 z3="-0.199748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.274969"
                                 y3="-0.928007"
                                 z3="-2.220465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.161559"
                                 y3="-2.19532"
                                 z3="-0.908333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.904861"
                                 y3="-1.676807"
                                 z3="0.774652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.825079"
                                 y3="2.075207"
                                 z3="-0.344992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.354535"
                                 y3="0.553623"
                                 z3="-0.493419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.881565"
                                 y3="-0.420839"
                                 z3="-1.907333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.829805"
                                 y3="-1.164783"
                                 z3="-0.580884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a22 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 32 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H32O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h11,13,16-19,23H,4-10,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,14,15,16,20,13,19,10,11,21,8,9,17,23,12,5,4,6,3,7,2,1/CRV:11.3,14.3,15.3,22.1/rA:55OO1CCCCCCCCCCCCCCC3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s6s8;s4;s7s10;s6;s5;s3;s7;s13;s12s16;s9;s12;s19;s17;s15;s2s20s21;s4;s5;s6;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s1;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6351489 0.1305266 0.1207370</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= 20503 NPrTT= 102054 LenC2= 18108 LenP2D= 56994.</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= 294 RedAO= T EigKep= 7.80D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 282 282 282 282 282 MxSgAt= 55 MxSgA2= 55.</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">-968.029104219557</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.223475983234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194371763677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.415741259973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192265276739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.876535794906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.539205465067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.189681789916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.313145995011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.556081896164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.366400106248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.568193150592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012111254428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569408221367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001215070775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569449825156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041603789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569460849961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011024805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569315966035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000144883926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569323994735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008028700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569322295281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001699454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569324198425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001903144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569324266954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569324267794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569324267940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.569324267922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-968.569324268</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.634249502427e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.454984325451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.421411322303e+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=      281992 IEndB=      281992 NGot=   402653184 MDV=   402474563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402474563 LenY=   402387686</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111</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= 402652336 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= 780000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.95D+02 1.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.84D+02 3.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 3.19D-01 4.93D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.14D-04 7.73D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 8.23D-09 5.71D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 6.17D-13 3.75D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.39D-15 1.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.38D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 738 with 168 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 226.33 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">298.668 -2.652 207.024 -14.208 1.817 173.299</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">454.675 -7.366 346.208 -52.825 4.024 339.967</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">PT13264.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T14:36:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.75525 -18.73523 -9.97135 -9.95313 -9.93003 -9.91651 -9.90980 -9.90868 -9.90818 -9.90578 -9.90259 -9.90198 -9.89841 -9.89793 -9.89758 -9.89751 -9.89594 -9.89060 -9.88900 -9.88892 -9.88886 -9.88573 -9.88251 -0.92683 -0.92295 -0.79202 -0.77051 -0.73274 -0.72691 -0.69912 -0.69282 -0.67182 -0.65801 -0.65043 -0.62471 -0.61145 -0.59145 -0.57349 -0.55722 -0.55430 -0.53683 -0.50888 -0.49655 -0.48694 -0.47791 -0.46167 -0.44335 -0.42900 -0.41794 -0.41377 -0.41236 -0.40356 -0.40183 -0.39799 -0.39535 -0.38171 -0.37406 -0.36906 -0.36328 -0.35912 -0.35665 -0.34765 -0.34623 -0.33800 -0.33491 -0.33310 -0.32849 -0.32818 -0.31848 -0.31573 -0.30781 -0.30629 -0.30559 -0.30060 -0.29209 -0.29081 -0.28648 -0.28186 -0.28033 -0.27477 -0.26884 -0.25751 -0.25452 -0.24350 -0.22374 -0.21358 -0.18269</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="207">-0.08119 0.01911 0.03235 0.06287 0.06792 0.07386 0.08026 0.08286 0.09039 0.09182 0.09971 0.10414 0.10959 0.11243 0.11655 0.11900 0.12358 0.12714 0.12849 0.12932 0.13461 0.13612 0.14108 0.14685 0.14845 0.15211 0.15483 0.16187 0.16283 0.16408 0.16788 0.17027 0.17481 0.17839 0.17907 0.18288 0.18724 0.19061 0.19456 0.19845 0.20092 0.20559 0.20607 0.21542 0.22105 0.22621 0.22959 0.23357 0.23499 0.24176 0.24387 0.25018 0.25469 0.26254 0.26655 0.27258 0.27628 0.28024 0.28970 0.29750 0.29941 0.30788 0.31384 0.31691 0.32157 0.32819 0.33334 0.33816 0.34500 0.35073 0.35530 0.35991 0.36459 0.36750 0.37748 0.37901 0.38338 0.39355 0.40248 0.40672 0.40889 0.41747 0.42747 0.42898 0.44039 0.45166 0.45382 0.45877 0.46315 0.47072 0.47403 0.47817 0.48991 0.49703 0.50577 0.50893 0.51362 0.51935 0.52554 0.53021 0.53963 0.54780 0.55366 0.56059 0.57382 0.57829 0.59224 0.59428 0.60261 0.61197 0.62306 0.65244 0.65697 0.66412 0.67334 0.71052 0.72219 0.72401 0.74544 0.76157 0.77185 0.81643 0.82441 0.83014 0.83821 0.86557 0.87147 0.87863 0.89045 0.89780 0.91540 0.92271 0.94040 0.94430 0.95210 0.96076 0.96965 0.97877 0.98845 0.99444 1.00859 1.01612 1.02447 1.03778 1.05058 1.05609 1.06647 1.07594 1.08235 1.09944 1.12129 1.12958 1.13396 1.13875 1.14662 1.15804 1.16292 1.16960 1.17285 1.19426 1.20247 1.21189 1.22356 1.23007 1.24353 1.25161 1.27272 1.28215 1.29722 1.31294 1.31597 1.33235 1.36380 1.37704 1.40582 1.41718 1.45244 1.48330 1.50043 1.54750 1.65611 1.66142 1.72314 1.80912 22.38102 22.47423 22.53337 22.57923 22.59567 22.59825 22.60422 22.62151 22.63503 22.64938 22.66011 22.67500 22.68261 22.68833 22.70331 22.71692 22.72262 22.74463 22.75204 22.76563 22.77490 41.57106 41.57654</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.463783 -0.237423 0.383206 -0.096904 -0.157103 -0.108110 0.271526 -0.632868 -0.079753 -0.560380 -0.525014 -0.253292 -0.484859 -0.840400 -0.511995 -0.643454 0.541145 -0.767507 -0.466097 -0.544232 -0.581625 -0.695125 0.177336 0.252338 0.223010 0.214656 0.198624 0.212743 0.216621 0.215756 0.225048 0.218904 0.239591 0.252812 0.224633 0.222224 0.217466 0.219430 0.237376 0.228001 0.200774 0.216649 0.236916 0.221627 0.219587 0.215544 0.217621 0.216553 0.325309 0.243574 0.223512 0.257898 0.223536 0.227833 0.210547</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">-0.138474 -0.237423 0.383206 0.155434 0.065906 0.106545 0.271526 -0.221501 0.136867 -0.119576 -0.066518 -0.000480 -0.038002 -0.166129 -0.083220 -0.189889 0.541145 -0.110749 -0.031923 -0.077146 -0.323727 -0.033210 0.177336</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">-2.09519921e+00 -6.08426001e-01 1.09687421e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.98668490e+02 -2.65236020e+00 2.07024043e+02 -1.42078540e+01 1.81709729e+00 1.73298704e+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">-17.9273 -8.7731 -4.4786 -0.0006 0.0003 0.0005 28.9010 60.5011 70.1475</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">28.8376 60.4255 70.0779 89.8872 106.1943 126.4059 140.2194 150.1576 161.5339 178.2972 190.1241 199.5333 204.2426 220.5859 237.4606 241.1355 273.2908 296.5090 298.5867 314.6482 315.8416 332.0251 354.7257 357.8436 366.7485 385.5748 402.1407 413.1068 434.5639 459.7512 470.6800 486.8487 501.6017 515.9020 541.1113 552.5990 580.1257 612.3011 623.1749 648.5849 692.0703 726.2445 756.4093 779.3614 783.4988 789.6308 815.8624 818.8318 855.7703 865.4084 886.1113 888.7522 906.9823 909.9669 927.3996 943.8504 961.2863 967.1733 974.6342 987.7271 998.0580 999.3913 1019.5390 1023.4299 1027.1259 1048.3944 1059.3914 1065.4824 1076.3692 1084.8914 1094.9208 1097.2373 1104.5932 1111.0108 1134.0122 1144.8922 1146.8694 1154.0548 1166.6636 1183.1156 1189.6260 1204.4036 1209.4240 1215.7944 1219.4826 1222.8819 1248.7674 1251.3152 1260.3302 1268.0362 1272.5875 1283.6324 1286.8700 1288.4807 1296.8343 1303.3918 1319.2767 1323.2251 1329.6807 1330.3690 1336.2220 1340.1919 1344.9646 1348.1789 1351.5324 1356.5499 1363.9851 1372.9107 1390.0064 1391.0361 1398.0126 1441.0129 1452.9620 1455.6119 1456.9413 1461.3637 1466.2341 1468.7305 1469.6778 1472.5420 1476.2881 1485.9559 1490.3855 1493.0096 1506.4781 1585.3573 1625.8222 2911.0722 2925.2541 2940.7523 2942.4930 2944.6253 2948.5379 2959.0245 2968.5356 2969.6832 2973.2289 2978.6557 2982.3596 2984.2309 2987.2726 2990.3664 3006.5410 3014.8544 3032.6971 3037.1535 3040.3013 3043.6351 3051.0712 3062.9568 3063.3736 3072.5265 3074.5743 3081.3837 3084.3263 3088.4265 3098.0752 3121.1552 3541.3589</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">5.6959 3.2301 4.0720 3.1278 2.0580 3.0438 2.0442 3.6838 2.0588 1.9825 1.2758 3.0537 2.2282 2.3563 2.3568 2.6256 2.6847 1.5191 1.5222 2.2108 2.3348 2.1839 2.6706 2.1833 2.9033 2.6976 2.7920 2.8991 3.3990 3.5344 2.7802 3.4107 3.8743 2.6596 3.0987 2.6089 2.7546 3.5662 3.2220 3.3726 3.0224 2.9578 2.2802 2.5121 1.3756 1.7293 2.2849 1.9853 2.5214 2.1222 2.0809 1.8875 1.6359 1.8233 2.0330 1.7320 1.8033 2.5273 2.1750 1.9726 2.5465 1.8562 2.0560 2.6524 1.7141 2.1279 2.0090 1.8731 1.7707 2.1658 2.1185 1.5935 1.8417 1.8136 1.7562 2.1213 2.0215 1.8240 2.1198 1.7459 1.8362 1.6446 1.7143 1.5143 1.3337 1.5316 1.4516 1.3968 1.5257 1.5977 1.4887 1.3184 1.3756 1.4988 1.3949 1.3230 1.4732 1.3867 1.4683 1.4675 1.4641 1.6717 1.4658 1.8551 1.6346 1.5479 1.3494 1.4048 1.2056 1.2150 1.1931 1.0826 1.0906 1.0791 1.0821 1.0747 1.0783 1.0875 1.0445 1.0650 1.0608 1.0682 1.0582 1.0618 1.0521 9.9044 7.6726 1.0782 1.0816 1.0765 1.0685 1.0638 1.0659 1.0818 1.0676 1.0762 1.0636 1.0638 1.0383 1.0361 1.0594 1.0418 1.1007 1.0636 1.0914 1.0934 1.1004 1.0987 1.0999 1.0976 1.0959 1.0990 1.0996 1.0988 1.1019 1.0997 1.0950 1.0914 1.0655</array>
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</module>
