<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183340</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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="2.02385"
                        y3="-2.32362"
                        z3="-0.02129"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.74485"
                        y3="0.12755"
                        z3="-0.35682"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.07597"
                        y3="-3.15139"
                        z3="0.3581"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.95099"
                        y3="-1.0950"
                        z3="1.53201"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.35935"
                        y3="0.65836"
                        z3="-0.34363"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.63838"
                        y3="1.70221"
                        z3="0.27788"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.02946"
                        y3="-0.79393"
                        z3="0.06398"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.40014"
                        y3="-0.01951"
                        z3="0.42714"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.11368"
                        y3="1.3928"
                        z3="-0.07488"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.47403"
                        y3="-0.99866"
                        z3="-0.34412"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.7466"
                        y3="1.00214"
                        z3="0.27114"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.19342"
                        y3="3.11357"
                        z3="-0.04417"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.41965"
                        y3="0.7599"
                        z3="-1.87298"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.22314"
                        y3="2.41889"
                        z3="-0.06866"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73164"
                        y3="-0.69896"
                        z3="0.2863"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.11061"
                        y3="3.41592"
                        z3="-0.15573"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.39896"
                        y3="-2.17216"
                        z3="0.22233"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.24123"
                        y3="4.17333"
                        z3="-0.16554"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.95848"
                        y3="-0.1970"
                        z3="0.24792"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.27682"
                        y3="-0.90604"
                        z3="0.38495"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.25932"
                        y3="-1.66593"
                        z3="-0.49689"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.72211"
                        y3="-3.08189"
                        z3="-0.70111"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.62862"
                        y3="-1.65411"
                        z3="0.18053"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.55219"
                        y3="1.61009"
                        z3="1.39767"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.63518"
                        y3="-1.52508"
                        z3="-0.43557"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.12285"
                        y3="-0.9700"
                        z3="1.14644"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.1506"
                        y3="-0.05401"
                        z3="1.52583"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.29004"
                        y3="1.48564"
                        z3="-1.16145"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.79114"
                        y3="2.11907"
                        z3="0.41033"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.59336"
                        y3="-0.91616"
                        z3="-1.4505"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.75697"
                        y3="0.81475"
                        z3="1.36927"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.48885"
                        y3="0.3797"
                        z3="-2.35111"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.27081"
                        y3="0.18456"
                        z3="-2.26262"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.5528"
                        y3="1.79569"
                        z3="-2.20728"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.97304"
                        y3="2.74965"
                        z3="0.67944"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.77055"
                        y3="2.39093"
                        z3="-1.03951"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.44428"
                        y3="4.43639"
                        z3="-0.34015"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.90694"
                        y3="4.18683"
                        z3="0.70813"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.81201"
                        y3="5.18105"
                        z3="-0.25183"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.8625"
                        y3="4.01621"
                        z3="-1.05854"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.16786"
                        y3="0.86374"
                        z3="0.30015"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.8462"
                        y3="-0.81688"
                        z3="0.16369"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.33065"
                        y3="-1.14877"
                        z3="-1.49017"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.41704"
                        y3="-3.68391"
                        z3="-1.29909"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.58046"
                        y3="-3.60516"
                        z3="0.2555"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.7569"
                        y3="-3.08207"
                        z3="-1.22195"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.35848"
                        y3="-2.2338"
                        z3="-0.3973"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.02341"
                        y3="-0.63638"
                        z3="0.28368"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.58604"
                        y3="-2.09475"
                        z3="1.18706"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <formula concise="C 19 H 26 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.2008999999998</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/C19H26O4/c1-10(2)17(20)23-16-7-6-11(3)14-8-13-12(4)18(21)22-15(13)9-19(14,16)5/h6,10,13-16H,4,7-9H2,1-3,5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,13,16,14,9,7,21,12,15,8,6,10,11,20,17,5,4,3,1,2/E:(1,2)/CRV:4.3,6.3,11.3,12.3,17.3,18.3,20.1,21.1/rA:49OOO1O1CCCCCCCC3CCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s1s7s8;s2s5;s6;s5;s11;s8;s12s14;s1s3s15;s12;s15;s2s4;s20;s21;s21;s6;s7;s7;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s21;s22;s22;s22;s23;s23;s23;/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-25830.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=000183340.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000183340</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 18 18 18 19 19 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">10 17 11 20 17 20 6 7 11 13 9 12 24 10 25 26 9 10 15 27 28 29 30 14 31 16 18 32 33 34 16 35 36 17 19 37 38 39 40 41 42 21 22 23 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4704 1.4047 1.4682 1.379 1.1982 1.2073 1.5721 1.5577 1.5558 1.5339 1.5481 1.5145 1.1269 1.515 1.1072 1.1072 1.526 1.5528 1.5015 1.1272 1.1047 1.1054 1.1159 1.5329 1.1141 1.3433 1.4952 1.0948 1.0988 1.0965 1.4964 1.1097 1.1149 1.5116 1.3261 1.0894 1.0985 1.0987 1.0991 1.0825 1.086 1.5233 1.5282 1.5277 1.1221 1.0968 1.0995 1.0968 1.0966 1.0965 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">10 11 6 6 6 7 7 11 5 5 5 9 9 12 5 5 5 10 10 25 9 9 9 10 10 15 6 6 6 8 8 28 1 1 1 7 7 8 2 2 2 5 5 14 6 6 16 5 5 5 32 32 33 11 11 11 16 16 35 8 8 17 12 12 14 1 1 3 12 12 12 38 38 39 15 15 41 2 2 4 20 20 20 22 22 23 21 21 21 44 44 45 21 21 21 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">17 20 7 11 13 11 13 13 9 12 24 12 24 24 10 25 26 25 26 26 10 15 27 15 27 27 8 28 29 28 29 29 7 8 30 8 30 30 5 14 31 14 31 31 16 18 18 32 33 34 33 34 34 16 35 36 35 36 36 17 19 19 14 37 37 3 15 15 38 39 40 39 40 40 41 42 42 4 21 21 22 23 43 23 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">107.8763 118.6011 110.9281 105.2457 112.0348 108.9759 109.4161 110.1386 112.4585 110.3807 106.8605 114.6948 106.4378 105.3683 107.0678 110.351 111.6998 111.1992 111.9022 104.6857 107.953 123.671 107.9043 101.3589 109.4375 105.8962 106.7921 111.0672 110.6528 111.8012 110.4038 106.1821 114.7825 103.6589 104.1419 110.4675 111.0421 112.4615 107.7946 104.1447 108.3643 113.1925 111.1385 111.7821 120.8398 118.1562 120.9324 112.3233 110.4472 111.7944 107.8255 107.1981 107.0041 113.4259 109.6411 108.8142 110.0616 109.3337 105.2318 104.4671 130.6807 124.8385 124.5368 121.4839 113.9703 118.9889 109.139 131.8614 111.6435 112.4997 111.1451 106.7346 107.7818 106.7451 123.2624 122.8492 113.8881 121.6192 108.1396 130.2409 108.231 108.5147 108.876 112.4274 109.3355 109.3875 111.0214 111.7142 111.9 107.143 107.3736 107.44 111.0263 111.8153 111.5973 107.4917 107.233 107.4439</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="151">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="151">17 17 17 10 10 20 20 20 11 11 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 11 11 11 5 5 5 12 12 12 24 24 24 5 5 9 9 24 24 5 5 5 25 25 25 26 26 26 10 10 10 15 15 15 27 27 27 9 9 9 15 15 15 27 27 27 9 9 10 10 27 27 2 2 2 5 5 5 31 31 31 6 6 18 18 6 6 6 16 16 16 11 11 35 35 36 36 8 8 19 19 8 8 17 17 2 2 2 4 4 4 20 20 20 23 23 23 43 43 43 20 20 20 22 22 22 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="151">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="151">10 10 10 17 17 11 11 11 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="151">7 8 30 3 15 5 14 31 4 21 9 12 24 9 12 24 9 12 24 10 25 26 10 25 26 10 25 26 2 14 31 2 14 31 2 14 31 32 33 34 32 33 34 32 33 34 8 28 29 8 28 29 8 28 29 16 18 16 18 16 18 1 8 30 1 8 30 1 8 30 6 28 29 6 28 29 6 28 29 1 7 30 1 7 30 1 7 30 17 19 17 19 17 19 16 35 36 16 35 36 16 35 36 14 37 14 37 38 39 40 38 39 40 12 37 12 37 12 37 1 3 1 3 41 42 41 42 22 23 43 22 23 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="151">-149.3622 -28.7947 89.0257 -171.7254 9.3248 107.0141 -132.4932 -13.358 0.7508 -179.0867 54.5185 -175.9998 -61.9196 172.233 -58.2854 55.7949 -68.0788 61.4029 175.4831 -54.8723 -176.0262 67.9577 -170.2897 68.5564 -47.4597 69.2307 -51.9232 -167.9393 175.4534 60.8252 -65.9359 -65.5198 179.852 53.0909 54.5145 -60.1137 173.1252 71.9344 -167.6506 -48.6242 -51.5175 68.8976 -172.0761 -171.2852 -50.8702 68.1562 -57.4754 64.6625 -177.6686 175.3065 -62.5556 55.1133 59.2154 -178.6466 -60.9777 32.6019 -150.4461 160.873 -22.175 -82.422 94.53 179.3738 62.6337 -62.8543 -60.0104 -176.7504 57.7616 56.6695 -60.0705 174.4415 62.6657 -59.0095 -176.9814 -179.6485 58.6764 -59.2956 -55.5176 -177.1928 64.8353 167.8183 -68.7361 55.9456 36.5539 159.9995 -75.3188 -74.9857 48.4599 173.1416 -151.5032 29.819 -30.7327 150.5896 83.4806 -95.1972 -151.2806 85.2445 -29.3565 -34.4828 -157.9577 87.4413 91.9375 -31.5374 -146.1385 -4.0975 177.0559 179.0354 0.1888 -51.5342 -171.5118 68.8469 125.4148 5.4373 -114.2041 4.4066 -176.6698 127.6509 -53.4255 -117.2275 61.696 14.6677 -164.0988 -166.554 14.6795 -1.2729 178.5511 -179.713 0.1111 115.573 -122.1574 -3.1797 -64.2458 58.0238 177.0015 177.7253 58.1919 -62.324 57.8818 -61.6515 177.8326 -63.8139 176.6528 56.1369 -177.2154 62.7375 -57.6428 -57.5367 -177.5838 62.0359 64.1294 -55.9178 -176.298</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="151">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">294</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 18145 NPrTT= 91512 LenC2= 15943 LenP2D= 50055.</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= 282 RedAO= T EigKep= 8.19D-04 NBF= 282</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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 294</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="141">0.00316 0.00352 0.00396 0.00431 0.00460 0.00593 0.00739 0.00785 0.00804 0.00846 0.00927 0.01128 0.01271 0.01482 0.01622 0.01807 0.01950 0.01989 0.02972 0.03068 0.03075 0.03397 0.03775 0.03897 0.04169 0.04207 0.04242 0.04336 0.04576 0.04652 0.04671 0.04766 0.04885 0.04971 0.05082 0.05335 0.05515 0.05523 0.05541 0.05616 0.05644 0.05700 0.05701 0.05743 0.05843 0.05960 0.06384 0.06917 0.07087 0.07138 0.07215 0.07357 0.07498 0.07677 0.08638 0.09078 0.09334 0.09786 0.12357 0.13459 0.14070 0.14607 0.15751 0.15837 0.15904 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16017 0.16032 0.16062 0.16094 0.16776 0.17490 0.17628 0.18478 0.19030 0.20509 0.22082 0.23009 0.24167 0.24412 0.24925 0.25015 0.25065 0.25226 0.26113 0.26437 0.27014 0.28101 0.28479 0.29138 0.29479 0.29659 0.29709 0.29991 0.30225 0.30360 0.30766 0.30890 0.31074 0.31292 0.31398 0.32007 0.32174 0.32215 0.32461 0.32595 0.32909 0.32930 0.33076 0.33125 0.33175 0.33727 0.33737 0.33752 0.33811 0.33828 0.33838 0.34024 0.34049 0.34057 0.34073 0.34098 0.34278 0.34489 0.34898 0.35295 0.35721 0.36808 0.42603 0.50105 0.53753 0.60184 0.91969 1.03934</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.62698867D-08.</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">0.00119926 0.00000079</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000088 0.00000074</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="300">2.84241 2.70400 2.83341 2.65495 2.34691 2.36704 2.98950 2.96774 2.94133 2.93469 2.94990 2.90210 2.11072 2.87626 2.08730 2.09213 2.90225 2.91421 2.85996 2.10649 2.09167 2.08866 2.09247 2.90327 2.09205 2.57459 2.86791 2.08448 2.08696 2.08418 2.86752 2.09284 2.09595 2.86207 2.55863 2.07624 2.09466 2.08545 2.09185 2.07050 2.07098 2.88202 2.93367 2.92944 2.08669 2.08747 2.08675 2.08833 2.08752 2.08797 2.08639 1.86129 2.05493 1.92346 1.83036 1.95968 1.90588 1.92399 1.91790 1.96219 1.95052 1.84629 2.01222 1.82524 1.85087 1.89162 1.91223 1.92475 1.93618 1.91832 1.88098 1.92674 2.16920 1.87512 1.76125 1.85113 1.85705 1.86232 1.94846 1.91688 1.93774 1.92898 1.87024 2.00875 1.80736 1.83869 1.95646 1.93126 1.91366 1.91660 1.86656 1.87175 1.96618 1.90430 1.93585 2.10412 2.06541 2.11161 1.96147 1.91502 1.94387 1.88164 1.86862 1.89062 1.95128 1.90910 1.90699 1.92194 1.92471 1.84685 1.84418 2.29336 2.14556 2.17498 2.07999 2.02822 2.13323 1.88925 2.26052 1.94482 1.93691 1.95280 1.88027 1.86290 1.88251 2.12747 2.09800 2.05771 2.15341 1.93895 2.19081 1.90456 1.91285 1.88150 1.93760 1.91071 1.91572 1.91656 1.92539 1.95095 1.89375 1.88629 1.88951 1.91788 1.94801 1.92432 1.88787 1.89499 1.88953 -2.70155 -0.56012 1.44939 -2.94504 0.21532 1.93889 -2.20572 -0.12817 0.00764 -3.12870 0.98201 -3.00646 -0.99990 3.03114 -0.95734 1.04922 -1.17011 1.12461 3.13117 -0.94759 -3.06251 1.15304 -2.94936 1.21891 -0.84873 1.22519 -0.88972 -2.95736 -3.07046 1.13434 -1.02361 -1.00936 -3.08775 1.03748 1.10298 -0.97541 -3.13336 1.17604 -3.01386 -0.92064 -0.97578 1.11751 -3.07247 -3.07720 -0.98391 1.10930 -1.01032 1.10968 -3.10159 3.00952 -1.15366 0.91825 0.98446 3.10447 -1.10681 0.45903 -2.75072 2.72805 -0.48170 -1.54472 1.52872 3.08655 1.02711 -1.11505 -1.09657 3.12718 0.98502 0.98192 -1.07751 3.06351 1.04920 -1.07759 3.13264 3.14119 1.01440 -1.05856 -0.96185 -3.08863 1.12160 2.99400 -1.11346 1.03864 0.67034 2.84605 -1.28503 -1.26311 0.91261 3.06471 -2.70998 0.44522 -0.54363 2.61157 1.38525 -1.74274 -2.85510 1.29462 -0.71958 -0.74780 -2.88127 1.38772 1.39255 -0.74091 -2.75512 -0.04114 3.10054 -3.11275 0.02892 -0.97971 -3.07514 1.10439 2.09342 -0.00200 -2.10566 0.17529 -2.96638 2.30139 -0.84028 -1.95005 1.19146 0.22033 -2.90068 -2.93342 0.22875 -0.01121 3.13172 -3.13719 0.00574 2.00669 -2.15136 -0.06699 -1.12951 0.99562 3.07999 -3.13938 1.05738 -1.04601 1.03372 -1.05270 3.12709 -1.08400 3.11276 1.00937 -3.11076 1.07810 -1.02264 -1.00557 -3.09990 1.08255 1.10921 -0.98512 -3.08586</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000079 0.000011 0.005735 0.001199</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">-1.665579e-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 18 18 18 19 19 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">10 17 11 20 17 20 6 7 11 13 9 12 24 10 25 26 9 10 15 27 28 29 30 14 31 16 18 32 33 34 16 35 36 17 19 37 38 39 40 41 42 21 22 23 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.5041 1.4309 1.4994 1.405 1.2419 1.2526 1.582 1.5705 1.5565 1.5529 1.561 1.5356 1.117 1.522 1.1046 1.1071 1.5358 1.5422 1.5134 1.1147 1.1069 1.1053 1.1073 1.5363 1.1071 1.3624 1.5176 1.1031 1.1044 1.1029 1.5174 1.1075 1.1091 1.5145 1.354 1.0987 1.1085 1.1036 1.107 1.0957 1.0959 1.525 1.5525 1.5502 1.1042 1.1046 1.1043 1.1051 1.1047 1.1049 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">10 11 6 6 6 7 7 11 5 5 5 9 9 12 5 5 5 10 10 25 9 9 9 10 10 15 6 6 6 8 8 28 1 1 1 7 7 8 2 2 2 5 5 14 6 6 16 5 5 5 32 32 33 11 11 11 16 16 35 8 8 17 12 12 14 1 1 3 12 12 12 38 38 39 15 15 41 2 2 4 20 20 20 22 22 23 21 21 21 44 44 45 21 21 21 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">17 20 7 11 13 11 13 13 9 12 24 12 24 24 10 25 26 25 26 26 10 15 27 15 27 27 8 28 29 28 29 29 7 8 30 8 30 30 5 14 31 14 31 31 16 18 18 32 33 34 33 34 34 16 35 36 35 36 36 17 19 19 14 37 37 3 15 15 38 39 40 39 40 40 41 42 42 4 21 21 22 23 43 23 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">106.6454 117.7508 110.2005 104.8795 112.2751 109.2046 110.2317 109.8919 112.4268 111.7554 105.7873 115.2882 104.5792 106.0475 108.3781 109.565 110.2802 110.9332 109.92 107.767 110.3898 124.2848 107.4366 100.9113 106.0663 106.404 106.6977 111.6437 109.8229 111.029 110.525 107.1562 115.0932 103.5568 105.3495 112.0964 110.6542 109.6399 109.814 106.9378 107.2441 112.657 109.1166 110.9106 120.5608 118.3368 120.9863 112.3836 109.7232 111.3761 107.8142 107.061 108.3216 111.7988 109.3817 109.2673 110.1155 110.2809 105.8152 105.6666 131.4021 122.9267 124.6199 119.1737 116.2064 122.2217 108.2455 129.522 111.4209 110.9828 111.8959 107.7296 106.735 107.8571 121.8969 120.2014 117.9016 123.3903 111.0859 125.5232 109.126 109.5966 107.8016 111.0165 109.4761 109.761 109.8101 110.3187 111.78 108.5021 108.0776 108.2618 109.8851 111.614 110.2579 108.1663 108.5744 108.2604</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="150">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">17 17 17 10 10 20 20 20 11 11 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 11 11 11 5 5 5 12 12 12 24 24 24 5 5 9 9 24 24 5 5 5 25 25 25 26 26 26 10 10 10 15 15 15 27 27 27 9 9 9 15 15 15 27 27 27 9 9 10 10 27 27 2 2 2 5 5 5 31 31 31 6 6 18 18 6 6 6 16 16 16 11 11 35 35 36 36 8 8 19 19 8 8 17 17 2 2 2 4 4 4 20 20 20 23 23 23 43 43 43 20 20 20 22 22 22 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">10 10 10 17 17 11 11 11 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">7 8 30 3 15 5 14 31 4 21 9 12 24 9 12 24 9 12 24 10 25 26 10 25 26 10 25 26 2 14 31 2 14 31 2 14 31 32 33 34 32 33 34 32 33 34 8 28 29 8 28 29 8 28 29 16 18 16 18 16 18 1 8 30 1 8 30 1 8 30 6 28 29 6 28 29 6 28 29 1 7 30 1 7 30 1 7 30 17 19 17 19 17 19 16 35 36 16 35 36 16 35 36 14 37 14 37 38 39 40 38 39 40 12 37 12 37 12 37 1 3 1 3 41 42 41 42 22 23 43 22 23 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">-154.7837 -32.0871 83.0458 -168.7552 12.3343 111.1415 -126.3281 -7.3037 0.4702 -179.2516 56.2727 -172.2544 -57.2852 173.6871 -54.84 60.1292 -67.0198 64.4531 179.4222 -54.2975 -175.4705 66.0677 -168.9999 69.8272 -48.6346 70.1785 -50.9944 -169.4562 -175.9435 64.9811 -58.6616 -57.8513 -176.9267 59.4306 63.1774 -55.898 -179.5407 67.3122 -172.7455 -52.8159 -55.9629 63.9794 -176.091 -176.3721 -56.4298 63.4998 -57.8958 63.5764 -177.7133 172.4274 -66.1004 52.6099 56.401 177.8732 -63.4165 26.2958 -157.5841 156.2992 -27.5808 -88.5134 87.6066 176.8582 58.8579 -63.8739 -62.8173 179.1824 56.4507 56.2689 -61.7313 175.5369 60.1207 -61.7409 179.4839 179.9763 58.1148 -60.6605 -55.1067 -176.9682 64.2565 171.5324 -63.8064 59.4979 38.4006 163.0618 -73.6338 -72.3815 52.2796 175.584 -155.2576 25.5232 -31.1422 149.6386 79.3791 -99.8401 -163.5742 74.1936 -41.212 -42.8375 -165.0697 79.5248 79.8044 -42.4277 -157.8333 -2.3601 177.666 -178.3764 1.6497 -56.1823 -176.2364 63.2264 119.9205 -0.1336 -120.6708 10.0448 -169.9806 131.8557 -48.1697 -111.736 68.2387 12.6231 -166.182 -168.0747 13.1202 -0.6431 179.4253 -179.7473 0.321 115.0209 -123.2172 -3.7946 -64.6937 57.0682 176.4908 -179.8793 60.5785 -59.9382 59.2219 -60.3203 179.163 -62.1132 178.3446 57.8279 -178.2625 61.7421 -58.6217 -57.6416 -177.6369 61.9992 63.5262 -56.4691</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.023853"
                                 y3="-2.323624"
                                 z3="-0.021289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.744852"
                                 y3="0.12755"
                                 z3="-0.356816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.075966"
                                 y3="-3.15139"
                                 z3="0.358098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.950991"
                                 y3="-1.095004"
                                 z3="1.532007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.359352"
                                 y3="0.658362"
                                 z3="-0.343634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.638378"
                                 y3="1.702213"
                                 z3="0.277881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.029461"
                                 y3="-0.793933"
                                 z3="0.063979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.400141"
                                 y3="-0.019505"
                                 z3="0.427135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.113683"
                                 y3="1.392797"
                                 z3="-0.074879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.474031"
                                 y3="-0.998664"
                                 z3="-0.344115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.746603"
                                 y3="1.002142"
                                 z3="0.271139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.193422"
                                 y3="3.11357"
                                 z3="-0.044166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.419648"
                                 y3="0.759904"
                                 z3="-1.872982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.22314"
                                 y3="2.418887"
                                 z3="-0.068663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.731638"
                                 y3="-0.698958"
                                 z3="0.286298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.110613"
                                 y3="3.415915"
                                 z3="-0.155726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.398962"
                                 y3="-2.172156"
                                 z3="0.222334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.241229"
                                 y3="4.173332"
                                 z3="-0.165543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.958477"
                                 y3="-0.197004"
                                 z3="0.247919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.276818"
                                 y3="-0.906043"
                                 z3="0.384946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.259323"
                                 y3="-1.665934"
                                 z3="-0.496887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.722111"
                                 y3="-3.081895"
                                 z3="-0.701107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.628617"
                                 y3="-1.654109"
                                 z3="0.180525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.552193"
                                 y3="1.610091"
                                 z3="1.397665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.635179"
                                 y3="-1.525078"
                                 z3="-0.435571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.122847"
                                 y3="-0.969998"
                                 z3="1.146437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.1506"
                                 y3="-0.054011"
                                 z3="1.525833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.290044"
                                 y3="1.485637"
                                 z3="-1.161445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.791136"
                                 y3="2.119071"
                                 z3="0.410331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.593355"
                                 y3="-0.916163"
                                 z3="-1.450499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.756967"
                                 y3="0.814752"
                                 z3="1.369273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.488848"
                                 y3="0.379702"
                                 z3="-2.351113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.270809"
                                 y3="0.184564"
                                 z3="-2.262618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.552802"
                                 y3="1.795688"
                                 z3="-2.207282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.973044"
                                 y3="2.749654"
                                 z3="0.679442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.770547"
                                 y3="2.390933"
                                 z3="-1.039513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.444281"
                                 y3="4.436385"
                                 z3="-0.340145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.906941"
                                 y3="4.186832"
                                 z3="0.708134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.812013"
                                 y3="5.181045"
                                 z3="-0.251829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.862497"
                                 y3="4.016214"
                                 z3="-1.058539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.167863"
                                 y3="0.863738"
                                 z3="0.300152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.846203"
                                 y3="-0.816876"
                                 z3="0.163694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.330651"
                                 y3="-1.148766"
                                 z3="-1.490168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.417039"
                                 y3="-3.683911"
                                 z3="-1.29909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.580462"
                                 y3="-3.605155"
                                 z3="0.255502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.756896"
                                 y3="-3.082072"
                                 z3="-1.221948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.358485"
                                 y3="-2.233795"
                                 z3="-0.3973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.023415"
                                 y3="-0.636383"
                                 z3="0.283681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.586042"
                                 y3="-2.094749"
                                 z3="1.187063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 26 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H26O4/c1-10(2)17(20)23-16-7-6-11(3)14-8-13-12(4)18(21)22-15(13)9-19(14,16)5/h6,10,13-16H,4,7-9H2,1-3,5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,13,16,14,9,7,21,12,15,8,6,10,11,20,17,5,4,3,1,2/E:(1,2)/CRV:4.3,6.3,11.3,12.3,17.3,18.3,20.1,21.1/rA:49OOO1O1CCCCCCCC3CCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s1s7s8;s2s5;s6;s5;s11;s8;s12s14;s1s3s15;s12;s15;s2s4;s20;s21;s21;s6;s7;s7;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 5.372279 0.000000 2.245061 7.601717 0.000000 5.354560 2.259377 7.415181 0.000000 3.830902 2.443879 5.888861 3.648138 0.000000 4.268068 3.785320 5.948185 4.720257 1.572059 0.000000 2.514920 2.953475 4.692367 3.335992 1.557718 2.578232 0.000000 2.377318 5.206453 3.552726 5.568847 2.944213 2.467873 2.520267 0.000000 3.717893 5.028489 4.968668 5.867040 2.593748 1.548129 3.024079 1.525999 0.000000 1.470388 4.366634 3.449261 4.807279 2.471240 2.894811 1.515004 1.552823 2.490126 0.000000 5.036127 1.468244 7.152741 2.727336 1.555826 2.485614 2.534404 4.273591 3.895401 3.841126 0.000000 5.737079 4.200895 7.381442 5.484866 2.534420 1.514473 3.912436 3.861074 2.578644 4.317453 2.884656 0.000000 4.348288 2.846964 6.362899 4.630586 1.533901 2.575573 2.523475 3.721455 3.170409 3.002668 2.533129 3.043052 0.000000 6.366365 2.367581 8.419551 3.929293 2.578520 2.970185 3.926069 5.250362 4.456561 5.042281 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6.064358 5.142374 5.753979 5.490850 3.051875 4.048333 2.934836 2.576120 1.767623 0.000000 7.604429 4.500869 9.409304 6.030870 3.930718 3.492151 5.448987 5.934918 4.689659 6.168980 3.501299 2.125915 4.112903 2.179592 7.318081 1.089359 8.212564 2.704006 7.925240 5.694338 6.722152 7.864053 7.407691 3.872187 6.016876 5.760650 6.047206 4.829765 4.885889 6.253790 4.016977 4.923175 4.669473 3.354730 2.494341 2.536133 0.000000 6.552233 6.265067 7.660072 7.223300 4.323471 2.822712 5.361706 4.244464 2.909035 5.308861 4.866374 2.157312 4.880472 4.559234 5.232438 3.232058 6.549722 1.098484 5.361127 7.274145 8.586603 9.300891 9.548801 2.991720 6.355812 5.559231 4.325824 3.307348 2.268507 5.549648 5.023171 5.085688 5.911143 4.501950 5.087294 5.306451 3.520207 0.000000 7.605377 6.180625 8.969664 7.532002 4.672813 3.523211 6.034276 5.479860 4.009548 6.215753 4.927803 2.168002 4.867403 4.107946 6.586974 2.611783 7.809398 1.098707 6.809282 7.360480 8.524061 9.435905 9.401488 3.942087 6.862959 6.376868 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2.543803 0.000000 5.755630 3.873792 7.670549 2.885577 5.376996 6.779916 4.579432 6.975239 7.583664 5.718499 4.958878 7.711891 5.794388 6.183566 7.868528 7.454172 7.125093 9.161378 9.193967 2.719221 2.188040 1.099530 2.829689 6.751456 3.671375 4.437670 6.860717 7.898528 8.566679 6.075319 4.909297 6.263610 5.102685 6.663418 6.397834 6.187576 8.341728 9.541044 9.836083 9.457155 9.823756 9.830816 3.105478 1.767150 0.000000 4.987222 3.324195 7.013512 3.401526 4.528852 6.055308 3.827920 6.220436 6.712880 4.797074 4.464393 6.962580 4.543936 5.645840 7.074964 6.787556 6.388152 8.351161 8.367264 2.754547 2.188252 1.096775 3.500399 6.311009 2.746689 4.124114 6.387720 6.807292 7.777974 4.864985 4.785344 4.877883 3.736624 5.442560 6.137673 5.476062 7.682951 8.849495 9.053030 8.470606 8.982651 9.003579 2.507253 1.767551 1.770518 0.000000 8.391248 4.316936 10.501922 4.078000 6.660109 8.056309 6.564437 9.071731 9.221375 7.929482 5.673408 8.464426 6.812463 6.233501 10.229057 7.714774 9.777296 9.942869 11.516877 3.445505 2.176893 2.786044 1.096643 8.108935 5.767146 6.547021 8.991909 9.445377 10.164412 8.128785 5.795549 7.585099 5.933997 7.295116 6.120077 5.888450 8.285166 10.524434 10.315864 10.348159 11.955662 12.299463 2.546323 2.585590 3.166100 3.790918 0.000000 8.227898 3.426778 10.408088 3.347901 5.843928 7.060351 6.058911 8.447332 8.393956 7.532401 4.579961 7.267647 6.164659 4.888856 9.755254 6.383559 9.546913 8.724117 10.990736 2.761660 2.186614 3.499477 1.096482 7.037487 5.508193 5.972633 8.288342 8.700860 9.236064 7.816703 4.635394 7.098178 5.453885 6.484402 4.574564 4.636446 6.862259 9.291615 8.991792 9.253962 11.291383 11.871597 2.504901 3.791179 3.844791 4.349536 1.768540 0.000000 7.708632 3.923587 9.754900 2.839361 6.102536 7.347580 5.872590 8.286329 8.546417 7.306883 5.017065 7.876847 6.648650 5.767050 9.464606 7.224954 9.036979 9.366430 10.755013 2.718258 2.186265 2.830880 1.099589 7.172735 5.241041 5.577922 8.008433 8.964786 9.409394 7.738833 4.812506 7.452911 5.976354 7.210450 5.527538 5.745084 7.883036 9.789404 9.795034 9.892792 11.188643 11.548873 3.104586 3.173793 2.677963 3.844764 1.768109 1.770374 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3473977 0.1811904 0.1274037</array>
                  </module>
               </module>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4274</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.3329 -149.4113 -140.4833</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.6197 4.0768 5.4308</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.0763 -8.0021 0.9258 20.6197 4.0768 5.4308</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.0289 64.9440 13.9002 -55.8866 55.2758 -16.3909 33.3247 -3.9309 -6.3859 -3.0918</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6759.6467 -3750.8830 -559.7887 202.8096 -58.6686 82.2706 62.0054 -70.9976 66.5432 -1946.9212 -1318.1231 -709.7178 98.3686 -30.6515 -66.3249</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"
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                                 x3="2.028761"
                                 y3="-2.36681"
                                 z3="-0.060973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.757922"
                                 y3="0.068131"
                                 z3="-0.53437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.194392"
                                 y3="-3.186486"
                                 z3="0.289837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.078156"
                                 y3="-0.914052"
                                 z3="1.566248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.337301"
                                 y3="0.695329"
                                 z3="-0.514036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.631814"
                                 y3="1.69848"
                                 z3="0.232473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.024337"
                                 y3="-0.786747"
                                 z3="-0.141154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.402235"
                                 y3="-0.040182"
                                 z3="0.357841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.135752"
                                 y3="1.41034"
                                 z3="-0.070678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.501193"
                                 y3="-1.008756"
                                 z3="-0.434776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.756082"
                                 y3="1.029118"
                                 z3="0.032236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.193131"
                                 y3="3.158333"
                                 z3="0.046452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.30657"
                                 y3="0.884154"
                                 z3="-2.055141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.222002"
                                 y3="2.441133"
                                 z3="-0.354347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.74274"
                                 y3="-0.732244"
                                 z3="0.237045">
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                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.344177"
                                 y3="-0.859004"
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                           <atom elementType="C"
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                                 x3="-4.321305"
                                 y3="-1.769545"
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                                 id="a22"
                                 x3="-3.78623"
                                 y3="-3.226382"
                                 z3="-0.354634">
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                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.720194"
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                           <atom elementType="H"
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                                 y3="1.478021"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.60344"
                                 y3="-1.479795"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.179298"
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                           <atom elementType="H"
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                                 x3="2.093877"
                                 y3="-0.135279"
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                                 id="a28"
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                                 y3="1.55775"
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                           <atom elementType="H"
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                                 x3="-1.761307"
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                           </atom>
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                                 id="a44"
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                                 id="a45"
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                           </atom>
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                                 id="a46"
                                 x3="-2.795307"
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                                 z3="-0.836293">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.424347"
                                 y3="-2.355031"
                                 z3="-0.241554">
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                           </atom>
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                                 id="a48"
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                                 y3="-0.648765"
                                 z3="0.20957">
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                           </atom>
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                                 id="a49"
                                 x3="-5.660634"
                                 y3="-1.961658"
                                 z3="1.332698">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 26 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H26O4/c1-10(2)17(20)23-16-7-6-11(3)14-8-13-12(4)18(21)22-15(13)9-19(14,16)5/h6,10,13-16H,4,7-9H2,1-3,5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,13,16,14,9,7,21,12,15,8,6,10,11,20,17,5,4,3,1,2/E:(1,2)/CRV:4.3,6.3,11.3,12.3,17.3,18.3,20.1,21.1/rA:49OOO1O1CCCCCCCC3CCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s1s7s8;s2s5;s6;s5;s11;s8;s12s14;s1s3s15;s12;s15;s2s4;s20;s21;s21;s6;s7;s7;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.090490 4.671392 3.831761 5.690709 2.780655 3.314365 2.175220 2.179951 2.763237 1.107276 4.255812 4.607576 2.743528 5.287311 2.695576 5.362509 2.745264 5.462619 3.782430 5.380825 6.190544 6.074019 7.675027 3.891512 2.505939 3.090382 3.066483 2.577803 3.780613 0.000000 5.142829 2.111393 7.270872 2.282154 2.185640 2.678697 2.765541 4.337598 4.110287 4.090813 1.107069 3.178731 3.503069 2.190890 5.809807 2.960333 6.132075 4.583537 6.923015 2.493025 3.999361 4.829424 4.799304 2.358772 3.233978 2.458972 4.002130 4.763003 4.735476 4.719903 0.000000 4.070266 3.978389 5.876247 5.724612 2.221027 2.941114 2.803543 3.400452 2.950099 2.742378 3.524945 3.638498 1.103057 4.038323 4.325195 4.081620 4.757645 4.591687 5.181022 5.121961 5.904710 6.244616 7.317142 3.918920 3.005545 3.861049 4.235652 2.381215 3.964446 2.070279 4.372418 0.000000 4.761079 2.603925 6.905266 4.696717 2.188332 3.552534 2.828904 4.535114 4.210588 3.559418 2.751081 4.080176 1.104373 3.278858 5.650869 3.960919 5.811417 5.373568 6.694512 3.815493 4.371461 4.912399 5.743482 4.340553 2.544735 3.777908 5.085437 3.944769 5.242265 3.186662 3.770616 1.783743 0.000000 5.479144 3.445630 7.420404 5.480647 2.208278 2.811850 3.533556 4.417865 3.506651 4.030067 2.833455 2.763087 1.102888 2.679549 5.625392 2.702428 6.232678 3.858870 6.433286 4.809267 5.672535 6.436542 6.867198 3.820135 3.775384 4.384312 5.009863 3.123252 4.328330 3.679429 3.835228 1.773962 1.789346 0.000000 7.228971 2.794865 9.383014 3.862772 3.510251 3.863532 4.712907 6.151926 5.401856 5.961125 2.171655 3.322027 4.067986 1.107472 7.659884 2.164498 8.184144 4.585483 8.623509 3.592747 4.705250 6.023115 5.122824 3.961677 4.986560 4.753879 6.034587 5.763064 5.903789 6.274053 2.418939 5.125468 4.229618 3.765291 0.000000 6.793076 2.523037 8.968759 4.498565 2.978627 3.685117 4.333068 5.840986 5.013707 5.431463 2.171423 3.219311 2.834243 1.109143 7.265396 2.167860 7.764993 4.533555 8.209353 3.800211 4.654814 5.877184 5.426245 4.239150 4.437787 4.779006 6.041904 5.043969 5.700085 5.437766 3.074002 3.891395 2.869441 2.350844 1.768114 0.000000 7.698297 4.657086 9.543469 5.977727 3.976455 3.518487 5.496794 5.975745 4.718180 6.247490 3.520954 2.126650 4.188951 2.232106 7.373471 1.098700 8.303607 2.701211 8.000816 5.749963 6.930898 8.101972 7.566109 3.941261 6.067891 5.757458 6.069953 4.876530 4.890871 6.371478 3.903697 4.954107 4.821320 3.422322 2.523281 2.644219 0.000000 6.691882 6.330197 7.841979 7.008733 4.409994 2.892921 5.431647 4.375782 3.098592 5.463801 4.842090 2.181899 5.076794 4.585289 5.418625 3.242848 6.717679 1.108457 5.616868 7.200187 8.633851 9.367373 9.515182 2.966679 6.430238 5.508474 4.349406 3.603292 2.449896 5.787607 4.786586 5.278298 6.111387 4.755258 5.112880 5.336836 3.480245 0.000000 7.722622 6.306153 9.105801 7.408500 4.732888 3.556228 6.089635 5.540533 4.079981 6.327031 4.921899 2.172692 5.001697 4.134999 6.680224 2.617852 7.923738 1.103576 6.933635 7.370168 8.689434 9.637390 9.493167 3.963570 6.923413 6.346616 5.693998 4.221215 3.744536 6.439351 5.134123 5.345221 5.952181 4.321657 4.619944 4.647597 2.337901 1.786502 0.000000 6.560290 6.319175 7.714446 7.516838 4.217685 2.950131 5.372171 4.323084 2.804936 5.214976 4.964722 2.186682 4.326348 4.607631 5.250570 3.251109 6.575778 1.106956 5.369172 7.425028 8.711072 9.424402 9.752976 3.606719 6.248868 5.794397 4.731568 2.712154 2.422358 5.188774 5.287076 4.314627 5.399928 3.838233 5.395385 5.027491 3.475114 1.777823 1.786737 0.000000 4.523359 8.043421 4.145896 8.568753 5.602467 4.658376 5.447049 2.941012 3.144947 4.198897 6.971742 5.532890 5.983938 7.628169 2.145125 6.862362 3.527464 5.244889 1.095659 8.719351 9.901220 9.888336 11.213041 4.852253 6.334282 5.721987 3.462261 3.248763 2.758520 4.298894 7.024284 5.322642 6.910143 6.360146 8.514548 8.132748 7.593635 4.944555 6.261829 4.671826 0.000000 4.097454 8.698329 2.815000 9.052916 6.435388 5.848366 5.842018 3.575206 4.397797 4.393940 7.861542 6.982765 6.783574 8.765897 2.127736 8.242493 2.747731 6.942260 1.095917 9.205895 10.228286 9.927873 11.604295 5.977722 6.541884 6.092273 4.060969 4.461967 4.340630 4.466852 7.899448 6.012001 7.526338 7.383036 9.667119 9.216207 9.086808 6.677696 7.998421 6.401888 1.877578 0.000000 6.621941 2.383518 8.921882 3.315759 4.657698 6.137563 4.635451 7.151310 7.236313 5.980308 3.882764 6.643118 4.722299 4.559171 8.322291 6.010931 8.014490 8.153449 9.600415 2.138841 1.104212 2.184607 2.186308 6.327315 3.842549 4.844268 7.195502 7.386907 8.211244 6.106202 4.343985 5.534546 3.852892 5.217583 4.668703 4.252753 6.744894 8.703576 8.578463 8.572113 9.997277 10.368807 0.000000 6.741754 4.338330 8.787628 4.109726 6.198621 7.663777 5.527968 7.990749 8.524002 6.661540 5.705134 8.515848 6.455498 6.750067 8.886512 8.125305 8.163389 10.014219 10.227505 3.469698 2.189225 1.104634 2.792708 7.666836 4.574927 5.512425 7.922774 8.764955 9.521693 6.903587 5.871958 7.019682 5.610873 7.215202 6.862849 6.625465 8.979408 10.405157 10.599137 10.388627 10.847519 10.810058 2.533510 0.000000 5.897322 3.954920 7.908680 2.867927 5.563155 6.835779 4.721279 7.054863 7.708223 5.902716 5.037866 7.800944 6.236054 6.280274 7.974718 7.548877 7.275850 9.257711 9.328001 2.759444 2.195471 1.104266 2.809243 6.607886 3.994263 4.379550 6.773024 8.154290 8.611366 6.415060 4.892600 6.821050 5.639918 7.054805 6.340979 6.454583 8.465817 9.477432 9.906666 9.719494 9.943894 9.930892 3.101613 1.792709 0.000000 4.976547 3.393734 7.080946 3.406182 4.712096 6.163743 3.848403 6.256581 6.870330 4.891399 4.547429 7.181535 5.028580 5.801620 7.110060 7.011070 6.403592 8.633550 8.446946 2.776697 2.214612 1.105099 3.529811 6.210685 2.858765 3.928838 6.253628 7.106775 7.885214 5.148835 4.761197 5.476366 4.302606 5.923911 6.143581 5.774977 7.971202 8.992621 9.326602 8.921599 9.081016 9.028977 2.535967 1.788590 1.790376 0.000000 8.455044 4.404557 10.664488 4.067132 6.814035 8.151384 6.637403 9.144744 9.353208 8.041391 5.772358 8.618071 7.156020 6.377743 10.306898 7.879051 9.867151 10.122222 11.631137 3.473877 2.188241 2.780593 1.104665 8.082146 5.906493 6.502654 8.959028 9.669162 10.250538 8.355171 5.849319 8.001671 6.365384 7.616197 6.095637 6.242232 8.509508 10.544835 10.477694 10.697727 12.072988 12.371788 2.546223 2.559604 3.131156 3.799910 0.000000 8.340919 3.525665 10.630856 3.349251 5.989311 7.156550 6.164685 8.554016 8.521827 7.665626 4.686954 7.381573 6.432520 5.012850 9.871948 6.499462 9.689461 8.841411 11.140613 2.795774 2.210400 3.528476 1.104911 7.066098 5.665811 6.001874 8.327854 8.885706 9.324151 8.025280 4.724307 7.416141 5.805495 6.704462 4.538372 4.961055 7.016687 9.269326 9.079562 9.518374 11.434421 11.991098 2.527293 3.801085 3.835782 4.393019 1.789468 0.000000 7.825169 4.003963 9.985455 2.796644 6.229597 7.362202 5.989286 8.345794 8.609499 7.437994 5.087383 7.882595 6.945654 5.835655 9.546485 7.242844 9.172252 9.343922 10.861276 2.749608 2.192579 2.821348 1.104078 7.070915 5.482541 5.584198 7.967220 9.112091 9.401398 7.967876 4.839985 7.822222 6.380369 7.441406 5.448180 6.017315 7.918279 9.602886 9.738744 10.023263 11.273901 11.629425 3.101462 3.170268 2.622774 3.838995 1.793395 1.790056 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3343310 0.1758889 0.1236469</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= 270 270 270 271 271 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 18145 NPrTT= 91512 LenC2= 15851 LenP2D= 49610.</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= 282 RedAO= T EigKep= 8.26D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 276 276 276 276 276 MxSgAt= 49 MxSgA2= 49.</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">-1038.59561406089</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.77965351370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184039452810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.91436237831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134708864615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.98960954903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.924752829275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.04980637784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.060196828808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.11879918951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068992811672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.13873763696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019938447446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.13912129143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000383654464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.13918652496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065233530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.13919958211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013057158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.13936051291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160930794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.13936087115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000358239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.13936090559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.13936128751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000381924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.13936131284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.13936131424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.13936131439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.13936131446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.13936131446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-1039.13936131</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.035095082713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.549687224457e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.411920127147e+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">Keep J ints in memory in canonical form, NReq=807737712.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260604 IEndB=      260604 NGot=   939524096 MDV=   143118837</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118837 LenY=   143038872</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.54988970e-01 2.29825645e+00 -7.36520543e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013870562 -0.005566254 0.002447867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002280990 0.006156689 -0.014215717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051334614 -0.053243787 0.009517082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009404304 -0.021316689 0.065790206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002544759 0.000267471 0.010708204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001457936 -0.003391098 0.006673077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006128896 -0.005766154 -0.001549815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004519705 0.002564860 -0.004566015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005367857 0.004975968 0.003945993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001314624 0.001638707 0.005430491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002428541 0.005526489 -0.001402971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007290371 0.004921944 0.001775475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003442103 0.002880997 -0.006967775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007355348 0.000194253 -0.000370268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023609266 -0.010332918 0.000226285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013785304 0.003832263 -0.000116804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026047997 0.037980377 -0.006281954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004236531 0.008806723 -0.000731351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027310689 0.006995223 -0.000887537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016038160 0.010324364 -0.057926212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000366268 0.004880894 -0.004185552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001488502 -0.010315950 -0.000505296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008721528 -0.002538114 0.004331152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002188068 -0.002419986 -0.005999855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001175202 0.001496494 -0.003078377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004327986 0.002608104 0.000518355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003143815 -0.002350974 -0.009082641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000482463 -0.002002790 -0.001433859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000970057 0.000873034 0.000762369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000943844 0.005588884 0.007128187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003164261 0.000714589 -0.004896983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003320777 -0.000749520 -0.002811381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001750581 -0.002951838 -0.000213763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000087697 0.004449065 -0.000758654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000084417 -0.000822518 -0.000548535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001853624 -0.000958785 0.002744983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002572171 0.007220122 -0.001323058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004849979 -0.000080028 0.003513484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003698718 0.002229440 -0.000534723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005423082 -0.000904567 -0.002895369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002214953 0.010579946 0.000688859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003106898 -0.008266673 -0.000894059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002721772 -0.003383096 0.011048510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004201322 -0.001825434 -0.003565592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000069954 -0.000176394 0.004128282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005081186 0.000591790 -0.002814602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002990927 -0.002932982 -0.004144555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001578700 0.005629423 0.000176187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002061960 -0.001631564 0.003148223</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065790206</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011803216</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">-1039.15926954614</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15929612679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026580653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15929602141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000105380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15929628646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15929631656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15929632508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15929632678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15929632677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15929632678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1039.15929633</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">1.034002131592e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.492424570065e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.383927254443e+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">Keep J ints in memory in canonical form, NReq=807737712.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260604 IEndB=      260604 NGot=   939524096 MDV=   143118837</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118837 LenY=   143038872</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="282">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="282">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="282">-18.807192 -18.799952 -18.762232 -18.760259 -10.027649 -10.025601 -9.966683 -9.963170 -9.938935 -9.934810 -9.929941 -9.926052 -9.924033 -9.921346 -9.919312 -9.918050 -9.910410 -9.907946 -9.905299 -9.900945 -9.893328 -9.892797 -9.889965 -1.006338 -0.999156 -0.937701 -0.931885 -0.801439 -0.765317 -0.737625 -0.734942 -0.716068 -0.682796 -0.678354 -0.635444 -0.633418 -0.623222 -0.610593 -0.585745 -0.573769 -0.554430 -0.530853 -0.514361 -0.499193 -0.487477 -0.475913 -0.457929 -0.451202 -0.442370 -0.430462 -0.423662 -0.411019 -0.408364 -0.400844 -0.398704 -0.393147 -0.390379 -0.386008 -0.378369 -0.374463 -0.370544 -0.368834 -0.358617 -0.352980 -0.351073 -0.345953 -0.344202 -0.338683 -0.333318 -0.328601 -0.326001 -0.324496 -0.315640 -0.307701 -0.306502 -0.303627 -0.297989 -0.292614 -0.285473 -0.273052 -0.254406 -0.251919 -0.246697 -0.230065 -0.223848 -0.213859 -0.091083 -0.048869 -0.025214 0.012879 0.040294 0.044401 0.064818 0.071014 0.079570 0.085819 0.090715 0.092403 0.098714 0.106382 0.107997 0.109654 0.115949 0.118861 0.121312 0.124227 0.126138 0.134122 0.136584 0.138468 0.144124 0.149318 0.150245 0.152396 0.158744 0.160500 0.163956 0.165053 0.169855 0.174684 0.182967 0.185283 0.185916 0.189482 0.194085 0.199487 0.200444 0.209072 0.212121 0.215334 0.221789 0.226059 0.233127 0.237721 0.241768 0.245043 0.255050 0.257914 0.267554 0.272558 0.276892 0.281620 0.285838 0.289043 0.291406 0.299419 0.308910 0.312297 0.320014 0.327953 0.333840 0.337205 0.338462 0.347484 0.350148 0.362074 0.367641 0.370427 0.373386 0.375608 0.392859 0.396801 0.403498 0.404347 0.410057 0.418484 0.420894 0.427885 0.431692 0.441012 0.447885 0.455927 0.462388 0.474310 0.481863 0.490968 0.496255 0.507617 0.511583 0.513426 0.517532 0.525617 0.531109 0.545944 0.558354 0.577178 0.583078 0.585179 0.595351 0.610367 0.632049 0.645545 0.658992 0.687385 0.697757 0.714677 0.726428 0.745371 0.755305 0.794294 0.803678 0.804811 0.820815 0.837173 0.841101 0.852506 0.855583 0.879376 0.883643 0.896172 0.912689 0.919877 0.921895 0.931433 0.950241 0.962130 0.972947 0.982816 0.989576 1.008397 1.011588 1.028964 1.032871 1.049783 1.056257 1.065917 1.071916 1.092222 1.095140 1.102019 1.105327 1.120573 1.131200 1.133254 1.137009 1.147520 1.157263 1.158660 1.173003 1.199754 1.211634 1.221058 1.224348 1.244567 1.261062 1.279024 1.296420 1.324135 1.343565 1.359082 1.406541 1.427852 1.507855 1.533377 1.552571 1.682070 1.730583 1.797643 1.800442 22.362218 22.402336 22.451327 22.522777 22.527123 22.571339 22.572235 22.594492 22.609420 22.621534 22.641927 22.651641 22.656389 22.668003 22.683910 22.701025 22.717325 22.725484 22.744141 41.529388 41.542553 41.560253 41.563755</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="282">29.115302 29.115701 29.116780 29.116852 15.956613 15.955966 15.957266 15.958069 15.953649 15.959185 15.955046 15.957165 15.958008 15.954811 15.955928 15.956501 15.955958 15.955385 15.955462 15.955900 15.957116 15.957137 15.955335 2.477717 2.451299 2.706019 2.792830 1.389469 1.558290 1.451059 1.485262 1.495823 1.601566 1.507540 1.489774 1.458948 1.352331 1.456776 1.632816 1.598868 1.538059 1.425515 1.326722 1.607744 1.595683 1.235822 1.262816 1.232418 1.241144 1.274534 1.254432 1.198490 1.483141 1.501835 1.282130 1.277335 1.409182 1.340290 1.881056 1.355683 1.245886 1.117439 1.332465 1.270948 1.249897 1.306208 1.226261 1.565019 1.275230 1.339042 1.389329 1.374092 1.260848 1.585793 1.439299 1.283876 1.646514 1.747259 1.643599 1.662372 2.251076 1.566286 2.018719 2.368443 2.366661 1.202957 1.755230 2.296880 1.392134 1.968442 2.071022 1.965465 1.191099 1.153398 1.279791 1.307661 1.407557 1.293428 1.173985 1.368799 1.224699 1.190836 1.128678 1.245290 1.402950 1.386810 1.394359 1.265088 1.355403 1.274394 1.347241 1.399929 1.399778 1.054887 1.173670 1.355599 1.394766 1.242812 1.326690 1.312690 1.485506 1.071265 1.165059 1.295500 1.327246 1.416741 1.499225 1.273141 1.642658 1.781857 1.424666 1.459149 1.687953 1.567978 1.757069 1.441876 1.536754 1.623941 1.315308 1.850515 1.544141 1.445977 1.618794 1.650507 1.725359 1.789949 1.837153 1.830753 1.663662 1.751738 1.421103 2.321728 1.495907 1.794382 1.753957 2.004081 2.022189 1.781758 1.609048 1.975615 2.017836 2.215836 1.921237 2.296347 2.028896 2.060252 2.052354 1.776308 2.433745 2.054546 1.867322 1.724531 2.172668 2.484757 2.387559 2.092413 2.458180 2.453747 2.306283 2.207538 2.226384 2.196357 2.053746 2.195826 1.920794 2.120318 2.092660 2.369243 2.349379 1.786694 2.051899 2.213471 2.381634 2.217107 2.396164 2.480249 2.208117 2.567835 2.296049 2.552275 2.769223 2.327135 2.629455 2.461462 2.744845 2.812911 2.590465 2.885915 3.051353 2.893652 2.759668 2.844717 2.821183 2.958332 3.038738 2.790795 2.901745 2.903353 2.935842 3.010629 2.995247 2.890453 2.951487 2.947426 2.819993 2.787399 2.952856 2.689226 2.672663 2.713783 2.718864 2.781821 2.760698 2.626481 2.694465 2.904436 2.725604 2.678735 2.890781 2.688689 2.739733 2.687130 2.791519 2.747479 2.842929 2.767204 2.873921 3.021888 2.809951 2.985135 3.108836 3.097759 3.152644 3.225683 3.205957 5.026744 5.202465 5.254050 5.235330 57.411018 57.406187 57.412278 57.394386 57.409842 57.407925 57.406153 57.405730 57.399111 57.400790 57.398368 57.376652 57.394829 57.398421 57.397237 57.386746 57.389301 57.403647 57.387290 105.846745 105.846203 105.839578 105.839134</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.034002131592D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5583.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-15T19:28:39.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.220917 -0.276163 -0.155955 -0.211753 0.432927 -0.241533 -0.578569 -0.181640 -0.539681 -0.088498 -0.167734 0.419675 -0.833741 -0.518205 0.318594 -0.424919 0.041303 -0.862064 -0.727729 0.250150 -0.180827 -0.705590 -0.710311 0.228872 0.237711 0.259196 0.242592 0.233424 0.217964 0.247734 0.290179 0.215571 0.252494 0.246737 0.224828 0.240198 0.228764 0.224269 0.236167 0.227564 0.231571 0.260705 0.241065 0.226340 0.239255 0.222367 0.225930 0.223932 0.237752</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-10.02560 -9.96668 -9.96317 -9.93894 -9.93481 -9.92994 -9.92605 -9.92403 -9.92135 -9.91931 -9.91805 -9.91041 -9.90795 -9.90530 -9.90095 -9.89333 -9.89280 -9.88996 -1.00634 -0.99916 -0.93770 -0.93188 -0.80144 -0.76532 -0.73762 -0.73494 -0.71607 -0.68280 -0.67835 -0.63544 -0.63342 -0.62322 -0.61059 -0.58575 -0.57377 -0.55443 -0.53085 -0.51436 -0.49919 -0.48748 -0.47591 -0.45793 -0.45120 -0.44237 -0.43046 -0.42366 -0.41102 -0.40836 -0.40084 -0.39870 -0.39315 -0.39038 -0.38601 -0.37837 -0.37446 -0.37054 -0.36883 -0.35862 -0.35298 -0.35107 -0.34595 -0.34420 -0.33868 -0.33332 -0.32860 -0.32600 -0.32450 -0.31564 -0.30770 -0.30650 -0.30363 -0.29799 -0.29261 -0.28547 -0.27305 -0.25441 -0.25192 -0.24670 -0.23006 -0.22385 -0.21386</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.09108 -0.04887 -0.02521 0.01288 0.04029 0.04440 0.06482 0.07101 0.07957 0.08582 0.09072 0.09240 0.09871 0.10638 0.10800 0.10965 0.11595 0.11886 0.12131 0.12423 0.12614 0.13412 0.13658 0.13847 0.14412 0.14932 0.15024 0.15240 0.15874 0.16050 0.16396 0.16505 0.16985 0.17468 0.18297 0.18528 0.18592 0.18948 0.19408 0.19949 0.20044 0.20907 0.21212 0.21533 0.22179 0.22606 0.23313 0.23772 0.24177 0.24504 0.25505 0.25791 0.26755 0.27256 0.27689 0.28162 0.28584 0.28904 0.29141 0.29942 0.30891 0.31230 0.32001 0.32795 0.33384 0.33721 0.33846 0.34748 0.35015 0.36207 0.36764 0.37043 0.37339 0.37561 0.39286 0.39680 0.40350 0.40435 0.41006 0.41848 0.42089 0.42789 0.43169 0.44101 0.44789 0.45593 0.46239 0.47431 0.48186 0.49097 0.49626 0.50762 0.51158 0.51343 0.51753 0.52562 0.53111 0.54594 0.55835 0.57718 0.58308 0.58518 0.59535 0.61037 0.63205 0.64555 0.65899 0.68738 0.69776 0.71468 0.72643 0.74537 0.75530 0.79429 0.80368 0.80481 0.82081 0.83717 0.84110 0.85251 0.85558 0.87938 0.88364 0.89617 0.91269 0.91988 0.92189 0.93143 0.95024 0.96213 0.97295 0.98282 0.98958 1.00840 1.01159 1.02896 1.03287 1.04978 1.05626 1.06592 1.07192 1.09222 1.09514 1.10202 1.10533 1.12057 1.13120 1.13325 1.13701 1.14752 1.15726 1.15866 1.17300 1.19975 1.21163 1.22106 1.22435 1.24457 1.26106 1.27902 1.29642 1.32414 1.34356 1.35908 1.40654 1.42785 1.50786 1.53338 1.55257 1.68207 1.73058 1.79764 1.80044 22.36222 22.40234 22.45133 22.52278 22.52712 22.57134 22.57224 22.59449 22.60942 22.62153 22.64193 22.65164 22.65639 22.66800 22.68391 22.70102 22.71733 22.72548 22.74414 41.52939 41.54255 41.56025 41.56376</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="282">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="282">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="282">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="282">1.13249 0.85915 0.95789 0.91893 1.03381 1.11348 1.23710 0.23094 0.32049 0.42385 1.13242 0.85923 0.94820 0.92078 1.13077 1.09270 1.18645 0.35276 0.29333 0.37253 1.13254 0.85912 0.98116 0.84574 1.19095 1.16163 1.01925 0.35302 0.28758 0.36107 1.13252 0.85915 0.97515 0.85526 1.14434 1.18138 1.05341 0.40001 0.42252 0.21971 1.17439 0.81391 0.71895 0.54705 0.85311 0.84761 0.86203 -0.04618 -0.00974 -0.18145 1.17433 0.81391 0.71610 0.66004 0.85378 0.86641 0.89672 0.06212 0.03531 0.12377 1.17424 0.81408 0.72024 0.68024 0.86986 0.87808 0.93299 0.08418 0.13445 0.28233 1.17425 0.81396 0.72204 0.59262 0.86808 0.88331 0.90174 0.02357 0.04085 0.13637 1.17426 0.81410 0.71731 0.68433 0.87251 0.87299 0.92300 0.13104 0.11062 0.25112 1.17444 0.81389 0.73958 0.57928 0.90708 0.70694 0.93091 0.04708 0.02680 0.16210 1.17446 0.81387 0.73794 0.63085 0.79752 0.80300 0.93643 0.02656 0.02327 0.20374 1.17444 0.81392 0.75219 0.39124 0.91441 0.87379 0.76696 -0.09926 -0.16416 0.18857 1.17420 0.81423 0.71792 0.74760 0.92645 0.93609 0.86075 0.24520 0.24985 0.15039 1.17423 0.81416 0.72326 0.66679 0.90262 0.85749 0.92919 0.18072 0.05969 0.20942 1.17442 0.81387 0.75490 0.40531 0.93639 0.87086 0.77261 -0.11770 -0.11686 0.21265 1.17440 0.81408 0.74264 0.56630 0.90141 0.90937 0.78678 0.08662 0.16692 0.25131 1.17463 0.81383 0.79875 0.28792 0.78943 0.91675 0.73400 0.13678 0.11880 0.15932 1.17420 0.81429 0.72192 0.75361 0.91331 0.89843 0.91721 0.22773 0.19971 0.23375 1.17441 0.81408 0.75083 0.67921 0.94408 0.95331 0.71534 0.15714 0.26487 0.24773 1.17471 0.81383 0.81051 0.26291 0.79245 0.78399 0.84056 0.09675 0.08774 0.06406 1.17431 0.81413 0.72583 0.59380 0.85230 0.86313 0.91345 0.05033 0.05867 0.15618 1.17426 0.81434 0.72612 0.69657 0.91847 0.84811 0.93551 0.21105 0.13080 0.22877 1.17426 0.81435 0.72590 0.69541 0.85707 0.92550 0.92066 0.14006 0.23200 0.20447 0.51113 0.27248 0.51277 0.24833 0.51013 0.23820 0.50812 0.25363 0.51251 0.25427 0.51477 0.26302 0.51907 0.23359 0.51097 0.20369 0.51501 0.27195 0.50885 0.24719 0.51106 0.24266 0.51089 0.26212 0.50829 0.25144 0.51598 0.26516 0.50856 0.26553 0.51081 0.25747 0.50995 0.25933 0.51202 0.25969 0.50754 0.23270 0.51418 0.24593 0.51029 0.26841 0.50792 0.25486 0.51081 0.26842 0.51038 0.26933 0.51091 0.26846 0.50781 0.25464</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.228129 -0.289157 -0.192076 -0.243451 0.420330 -0.202477 -0.570688 -0.156788 -0.551269 -0.088105 -0.147644 0.387887 -0.822673 -0.517549 0.293546 -0.399834 0.069772 -0.854160 -0.700998 0.272498 -0.202116 -0.684002 -0.689688 0.216384 0.238897 0.251666 0.238248 0.233218 0.222202 0.247339 0.285340 0.213039 0.243962 0.246284 0.226985 0.240270 0.218863 0.225906 0.231721 0.230721 0.228285 0.259762 0.239890 0.221307 0.237225 0.220778 0.220290 0.220636 0.237553</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">-7.45604666e-01 2.32543030e+00 -7.72813903e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8951 5.9107 -1.9643</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5104</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.3771 -148.1396 -141.7709</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">22.2481 4.7990 4.7476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.7187 -6.0437 0.3250 22.2481 4.7990 4.7476</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.8919 69.5238 22.3703 -62.4600 56.1530 -15.0541 36.0973 -5.5724 1.7892 -0.6365</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7002.0632 -3871.6885 -587.0831 239.2670 -22.4450 101.3156 71.0743 -35.3685 65.6606 -2001.4008 -1372.1235 -736.7025 86.1132 -15.4057 -64.3134</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1039.1592963</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.366E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.825E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.2517497,-4.4933479,0.2415982,16.5409451,3.5679193,3.5297109</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H26O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7456047 2.3254303 -0.7728139</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.02876063"
                        y3="-2.36681041"
                        z3="-0.06097335">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000020824 -0.000013548 0.000008784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000030885 -0.000007376 0.000023620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000028123 -0.000028337 -0.000001163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000032602 0.000021346 0.000010337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000035735 -0.000006549 0.000028414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000030367 -0.000025676 0.000004652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000037964 -0.000003939 -0.000012282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009764 -0.000013090 -0.000036775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005306 0.000010974 0.000027604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012291 0.000011499 0.000026864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000034241 -0.000021370 -0.000012291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000010077 0.000044014 -0.000046696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000020485 0.000016014 -0.000018241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000028988 0.000027487 0.000008801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000052120 0.000006759 0.000003769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006929 -0.000003168 -0.000036597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000074997 0.000007458 0.000016911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010640 0.000006736 0.000045303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000046395 -0.000030950 0.000008614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001040 0.000046575 -0.000016273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000043468 -0.000038646 0.000004855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008910 0.000019951 0.000001196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005537 0.000008309 -0.000000494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000570 -0.000001331 -0.000001246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001746 0.000007332 -0.000003614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000013325 -0.000000584 0.000006660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004493 -0.000011467 0.000004223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004888 -0.000008057 0.000002386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006345 -0.000017320 -0.000008006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006257 -0.000012185 -0.000000115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000013146 -0.000007559 -0.000001743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000009388 -0.000012800 -0.000002518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003906 -0.000001181 0.000001848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005135 0.000010531 0.000000702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007580 0.000003571 -0.000002653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000016269 -0.000004882 0.000003607</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
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                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
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                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
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                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
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                  <bond atomRefs2="a9 a28" order="S"/>
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                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
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                  <bond atomRefs2="a23 a49" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.2008999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H26O4/c1-10(2)17(20)23-16-7-6-11(3)14-8-13-12(4)18(21)22-15(13)9-19(14,16)5/h6,10,13-16H,4,7-9H2,1-3,5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,13,16,14,9,7,21,12,15,8,6,10,11,20,17,5,4,3,1,2/E:(1,2)/CRV:4.3,6.3,11.3,12.3,17.3,18.3,20.1,21.1/rA:49OOO1O1CCCCCCCC3CCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s1s7s8;s2s5;s6;s5;s11;s8;s12s14;s1s3s15;s12;s15;s2s4;s20;s21;s21;s6;s7;s7;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183340</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H26O4)]</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">
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                        id="a49"
                        x3="-5.66063"
                        y3="-1.96166"
                        z3="1.3327"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
               </bondArray>
               <formula concise="C 19 H 26 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.2008999999998</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/C19H26O4/c1-10(2)17(20)23-16-7-6-11(3)14-8-13-12(4)18(21)22-15(13)9-19(14,16)5/h6,10,13-16H,4,7-9H2,1-3,5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,13,16,14,9,7,21,12,15,8,6,10,11,20,17,5,4,3,1,2/E:(1,2)/CRV:4.3,6.3,11.3,12.3,17.3,18.3,20.1,21.1/rA:49OOO1O1CCCCCCCC3CCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s1s7s8;s2s5;s6;s5;s11;s8;s12s14;s1s3s15;s12;s15;s2s4;s20;s21;s21;s6;s7;s7;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s21;s22;s22;s22;s23;s23;s23;/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-26549.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=000183340-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000183340</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000753 0.000127 0.071643 0.018946</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.499233e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2035.3359067192</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">656</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.028761"
                                 y3="-2.36681"
                                 z3="-0.060973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.757922"
                                 y3="0.068131"
                                 z3="-0.53437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.194392"
                                 y3="-3.186486"
                                 z3="0.289837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.078156"
                                 y3="-0.914052"
                                 z3="1.566248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.337301"
                                 y3="0.695329"
                                 z3="-0.514036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.631814"
                                 y3="1.69848"
                                 z3="0.232473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.024337"
                                 y3="-0.786747"
                                 z3="-0.141154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.402235"
                                 y3="-0.040182"
                                 z3="0.357841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.135752"
                                 y3="1.41034"
                                 z3="-0.070678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.501193"
                                 y3="-1.008756"
                                 z3="-0.434776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.756082"
                                 y3="1.029118"
                                 z3="0.032236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.193131"
                                 y3="3.158333"
                                 z3="0.046452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.30657"
                                 y3="0.884154"
                                 z3="-2.055141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.222002"
                                 y3="2.441133"
                                 z3="-0.354347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.74274"
                                 y3="-0.732244"
                                 z3="0.237045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.112349"
                                 y3="3.463903"
                                 z3="-0.195433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.433429"
                                 y3="-2.213074"
                                 z3="0.164369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.23073"
                                 y3="4.25096"
                                 z3="0.227545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.004353"
                                 y3="-0.241561"
                                 z3="0.207245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.344177"
                                 y3="-0.859004"
                                 z3="0.343494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.321305"
                                 y3="-1.769545"
                                 z3="-0.392611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.78623"
                                 y3="-3.226382"
                                 z3="-0.354634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.720194"
                                 y3="-1.673646"
                                 z3="0.268513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.517256"
                                 y3="1.478021"
                                 z3="1.321441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.60344"
                                 y3="-1.479795"
                                 z3="-0.729061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.179298"
                                 y3="-0.973321"
                                 z3="0.930944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.093877"
                                 y3="-0.135279"
                                 z3="1.424804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.371792"
                                 y3="1.55775"
                                 z3="-1.141993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.773889"
                                 y3="2.107269"
                                 z3="0.502671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.70413"
                                 y3="-0.903503"
                                 z3="-1.518196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.761307"
                                 y3="0.898454"
                                 z3="1.131554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.663614"
                                 y3="0.596704"
                                 z3="-2.494289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.08764"
                                 y3="0.259018"
                                 z3="-2.522873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.48982"
                                 y3="1.935059"
                                 z3="-2.335108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.092909"
                                 y3="2.72416"
                                 z3="0.268478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.589139"
                                 y3="2.43167"
                                 z3="-1.400921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.407621"
                                 y3="4.518262"
                                 z3="-0.286453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.710208"
                                 y3="4.192572"
                                 z3="1.225227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.772707"
                                 y3="5.250517"
                                 z3="0.132783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.042753"
                                 y3="4.177305"
                                 z3="-0.52115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.209019"
                                 y3="0.833261"
                                 z3="0.265032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.858839"
                                 y3="-0.92248"
                                 z3="0.122172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.379195"
                                 y3="-1.425797"
                                 z3="-1.440357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.485122"
                                 y3="-3.895891"
                                 z3="-0.887103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.694668"
                                 y3="-3.574149"
                                 z3="0.689434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.795307"
                                 y3="-3.31194"
                                 z3="-0.836293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.424347"
                                 y3="-2.355031"
                                 z3="-0.241554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.128816"
                                 y3="-0.648765"
                                 z3="0.20957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.660634"
                                 y3="-1.961658"
                                 z3="1.332698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 26 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H26O4/c1-10(2)17(20)23-16-7-6-11(3)14-8-13-12(4)18(21)22-15(13)9-19(14,16)5/h6,10,13-16H,4,7-9H2,1-3,5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,13,16,14,9,7,21,12,15,8,6,10,11,20,17,5,4,3,1,2/E:(1,2)/CRV:4.3,6.3,11.3,12.3,17.3,18.3,20.1,21.1/rA:49OOO1O1CCCCCCCC3CCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s1s7s8;s2s5;s6;s5;s11;s8;s12s14;s1s3s15;s12;s15;s2s4;s20;s21;s21;s6;s7;s7;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.693997 4.221215 3.744537 6.439351 5.134123 5.345221 5.952181 4.321657 4.619944 4.647597 2.337902 1.786502 0.000000 6.560290 6.319174 7.714445 7.516838 4.217685 2.950130 5.372170 4.323083 2.804937 5.214976 4.964722 2.186682 4.326348 4.607630 5.250570 3.251108 6.575778 1.106956 5.369172 7.425027 8.711072 9.424402 9.752976 3.606718 6.248867 5.794397 4.731568 2.712154 2.422358 5.188774 5.287075 4.314627 5.399929 3.838234 5.395384 5.027491 3.475114 1.777822 1.786737 0.000000 4.523359 8.043421 4.145895 8.568753 5.602467 4.658376 5.447049 2.941012 3.144947 4.198896 6.971742 5.532890 5.983938 7.628169 2.145125 6.862361 3.527465 5.244888 1.095660 8.719351 9.901221 9.888336 11.213041 4.852253 6.334282 5.721987 3.462261 3.248763 2.758519 4.298895 7.024283 5.322642 6.910144 6.360146 8.514548 8.132747 7.593635 4.944555 6.261829 4.671825 0.000000 4.097454 8.698329 2.814999 9.052917 6.435388 5.848366 5.842018 3.575206 4.397797 4.393941 7.861542 6.982766 6.783575 8.765897 2.127736 8.242493 2.747731 6.942260 1.095917 9.205896 10.228287 9.927873 11.604295 5.977722 6.541884 6.092273 4.060970 4.461967 4.340631 4.466853 7.899448 6.012001 7.526338 7.383036 9.667119 9.216207 9.086809 6.677696 7.998421 6.401889 1.877579 0.000000 6.621941 2.383518 8.921883 3.315759 4.657698 6.137563 4.635451 7.151310 7.236313 5.980308 3.882764 6.643118 4.722299 4.559172 8.322291 6.010930 8.014490 8.153449 9.600416 2.138841 1.104213 2.184607 2.186308 6.327315 3.842549 4.844269 7.195502 7.386907 8.211244 6.106201 4.343985 5.534547 3.852892 5.217583 4.668703 4.252753 6.744893 8.703576 8.578463 8.572112 9.997277 10.368807 0.000000 6.741754 4.338330 8.787628 4.109726 6.198621 7.663777 5.527969 7.990749 8.524002 6.661540 5.705134 8.515847 6.455497 6.750068 8.886511 8.125304 8.163389 10.014219 10.227505 3.469698 2.189225 1.104634 2.792709 7.666837 4.574926 5.512425 7.922774 8.764955 9.521693 6.903586 5.871958 7.019682 5.610873 7.215202 6.862849 6.625465 8.979408 10.405157 10.599137 10.388627 10.847519 10.810057 2.533510 0.000000 5.897323 3.954920 7.908681 2.867927 5.563155 6.835779 4.721280 7.054864 7.708223 5.902716 5.037866 7.800944 6.236054 6.280274 7.974717 7.548877 7.275849 9.257711 9.328002 2.759444 2.195471 1.104266 2.809242 6.607886 3.994263 4.379550 6.773024 8.154290 8.611366 6.415060 4.892600 6.821050 5.639918 7.054805 6.340979 6.454583 8.465817 9.477432 9.906666 9.719493 9.943894 9.930893 3.101613 1.792709 0.000000 4.976547 3.393735 7.080946 3.406182 4.712096 6.163743 3.848404 6.256580 6.870330 4.891399 4.547430 7.181534 5.028579 5.801620 7.110059 7.011070 6.403591 8.633550 8.446946 2.776698 2.214612 1.105099 3.529811 6.210686 2.858765 3.928838 6.253627 7.106775 7.885214 5.148834 4.761197 5.476366 4.302606 5.923910 6.143581 5.774978 7.971202 8.992621 9.326602 8.921599 9.081016 9.028977 2.535967 1.788590 1.790376 0.000000 8.455045 4.404558 10.664488 4.067132 6.814035 8.151384 6.637403 9.144744 9.353209 8.041391 5.772359 8.618071 7.156019 6.377744 10.306898 7.879051 9.867151 10.122222 11.631138 3.473878 2.188241 2.780594 1.104665 8.082147 5.906493 6.502654 8.959028 9.669163 10.250538 8.355171 5.849319 8.001671 6.365384 7.616197 6.095637 6.242232 8.509507 10.544835 10.477694 10.697727 12.072988 12.371789 2.546223 2.559605 3.131156 3.799911 0.000000 8.340919 3.525665 10.630856 3.349250 5.989311 7.156550 6.164685 8.554016 8.521827 7.665625 4.686954 7.381573 6.432519 5.012850 9.871947 6.499462 9.689460 8.841411 11.140614 2.795774 2.210399 3.528476 1.104911 7.066099 5.665811 6.001873 8.327853 8.885706 9.324151 8.025279 4.724307 7.416141 5.805495 6.704462 4.538372 4.961056 7.016686 9.269326 9.079562 9.518374 11.434421 11.991098 2.527293 3.801085 3.835781 4.393019 1.789468 0.000000 7.825169 4.003963 9.985454 2.796644 6.229597 7.362201 5.989286 8.345794 8.609499 7.437994 5.087383 7.882595 6.945653 5.835656 9.546484 7.242844 9.172251 9.343922 10.861276 2.749608 2.192579 2.821348 1.104078 7.070915 5.482541 5.584197 7.967219 9.112091 9.401398 7.967875 4.839985 7.822222 6.380369 7.441406 5.448180 6.017315 7.918278 9.602885 9.738744 10.023262 11.273901 11.629425 3.101462 3.170268 2.622773 3.838995 1.793396 1.790056 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H26O4</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="-2.010982"
                                 y3="-2.53219"
                                 z3="0.123126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.565165"
                                 y3="0.301995"
                                 z3="0.425872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.106238"
                                 y3="-3.539117"
                                 z3="-0.161289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.938453"
                                 y3="-0.73391"
                                 z3="-1.639893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.101151"
                                 y3="0.728365"
                                 z3="0.419583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.956408"
                                 y3="1.618516"
                                 z3="-0.349814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.142232"
                                 y3="-0.791974"
                                 z3="0.110221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.57951"
                                 y3="-0.262363"
                                 z3="-0.379614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.427661"
                                 y3="1.221014"
                                 z3="-0.011933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.592046"
                                 y3="-1.12179"
                                 z3="0.435589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.480725"
                                 y3="1.154672"
                                 z3="-0.161627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.636779"
                                 y3="3.115545"
                                 z3="-0.227508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.074458"
                                 y3="0.975455"
                                 z3="1.952501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.833956"
                                 y3="2.614292"
                                 z3="0.162489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.857025"
                                 y3="-1.056072"
                                 z3="-0.210855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.642145"
                                 y3="3.535987"
                                 z3="-0.018363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.42626"
                                 y3="-2.502653"
                                 z3="-0.085727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.762802"
                                 y3="4.111798"
                                 z3="-0.43437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.154195"
                                 y3="-0.669122"
                                 z3="-0.180121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.214457"
                                 y3="-0.608556"
                                 z3="-0.424561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.272265"
                                 y3="-1.406241"
                                 z3="0.330724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.858197"
                                 y3="-2.902216"
                                 z3="0.357742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.650103"
                                 y3="-1.223052"
                                 z3="-0.355698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.837878"
                                 y3="1.364818"
                                 z3="-1.431093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.547704"
                                 y3="-1.407477"
                                 z3="0.714539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.062498"
                                 y3="-1.003988"
                                 z3="-0.956928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.277867"
                                 y3="-0.374532"
                                 z3="-1.446838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.661477"
                                 y3="1.391352"
                                 z3="1.056466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.128055"
                                 y3="1.840118"
                                 z3="-0.601692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.78926"
                                 y3="-0.990252"
                                 z3="1.517192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.482796"
                                 y3="0.981067"
                                 z3="-1.254996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.863227"
                                 y3="0.627604"
                                 z3="2.417778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.910064"
                                 y3="0.435286"
                                 z3="2.431688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.174306"
                                 y3="2.048145"
                                 z3="2.188573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.670753"
                                 y3="2.942305"
                                 z3="-0.48456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.213801"
                                 y3="2.676611"
                                 z3="1.202695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.85096"
                                 y3="4.613706"
                                 z3="0.027019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.248412"
                                 y3="3.974699"
                                 z3="-1.421317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.387251"
                                 y3="5.148366"
                                 z3="-0.385702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.556525"
                                 y3="4.002122"
                                 z3="0.329388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.447147"
                                 y3="0.382258"
                                 z3="-0.276289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.948736"
                                 y3="-1.413521"
                                 z3="-0.055186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.314942"
                                 y3="-1.017346"
                                 z3="1.363305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.616369"
                                 y3="-3.490691"
                                 z3="0.904631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.782341"
                                 y3="-3.297713"
                                 z3="-0.670476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.883801"
                                 y3="-3.049002"
                                 z3="0.857993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.414211"
                                 y3="-1.823819"
                                 z3="0.169186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.973893"
                                 y3="-0.166724"
                                 z3="-0.343018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.600978"
                                 y3="-1.557234"
                                 z3="-1.406839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 26 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H26O4/c1-10(2)17(20)23-16-7-6-11(3)14-8-13-12(4)18(21)22-15(13)9-19(14,16)5/h6,10,13-16H,4,7-9H2,1-3,5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,13,16,14,9,7,21,12,15,8,6,10,11,20,17,5,4,3,1,2/E:(1,2)/CRV:4.3,6.3,11.3,12.3,17.3,18.3,20.1,21.1/rA:49OOO1O1CCCCCCCC3CCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s1s7s8;s2s5;s6;s5;s11;s8;s12s14;s1s3s15;s12;s15;s2s4;s20;s21;s21;s6;s7;s7;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3343310 0.1758889 0.1236469</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= 18145 NPrTT= 91512 LenC2= 15851 LenP2D= 49610.</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= 282 RedAO= T EigKep= 8.26D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 269 269 270 271 272 MxSgAt= 49 MxSgA2= 49.</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">-1038.63181470675</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.79631899514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164504288390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.85799959781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061680602677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.22586521950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.632134378316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.11417669856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.888311479058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15335543608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039178737520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15887651373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005521077654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15917148228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294968548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15925059357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079111294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15925906320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008469629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15930621980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047156600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15930655825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000338448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15930659394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15930683214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000238204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15930685110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15930685286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15930685307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15930685304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.15930685307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1039.15930685</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.034002048921e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.492424348316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.383927085823e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=807738184.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      261076 IEndB=      261076 NGot=   939524096 MDV=   143118365</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118365 LenY=   143038400</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523320 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=807491422.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 3.48D+02 8.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.44D+02 2.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 4.39D-01 6.66D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.28D-04 1.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.78D-08 1.55D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 2.20D-12 1.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.23D-15 2.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.38D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 676 with 150 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 211.90 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">265.912 -1.570 221.456 5.531 0.561 148.335</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">426.471 0.171 352.013 15.880 14.349 291.099</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">PT6337.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-15T19:55:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.80720 -18.79995 -18.76224 -18.76024 -10.02766 -10.02559 -9.96668 -9.96317 -9.93892 -9.93482 -9.92992 -9.92606 -9.92404 -9.92134 -9.91933 -9.91805 -9.91042 -9.90795 -9.90531 -9.90096 -9.89333 -9.89280 -9.88998 -1.00635 -0.99915 -0.93769 -0.93189 -0.80144 -0.76531 -0.73763 -0.73494 -0.71607 -0.68280 -0.67835 -0.63545 -0.63342 -0.62322 -0.61059 -0.58575 -0.57377 -0.55443 -0.53085 -0.51436 -0.49919 -0.48748 -0.47591 -0.45793 -0.45121 -0.44237 -0.43046 -0.42367 -0.41102 -0.40837 -0.40085 -0.39871 -0.39315 -0.39038 -0.38601 -0.37837 -0.37446 -0.37054 -0.36884 -0.35861 -0.35298 -0.35108 -0.34595 -0.34420 -0.33868 -0.33332 -0.32860 -0.32600 -0.32450 -0.31564 -0.30770 -0.30650 -0.30363 -0.29799 -0.29262 -0.28548 -0.27305 -0.25441 -0.25191 -0.24669 -0.23007 -0.22384 -0.21387</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.09108 -0.04888 -0.02522 0.01289 0.04031 0.04441 0.06481 0.07102 0.07956 0.08582 0.09072 0.09240 0.09871 0.10637 0.10799 0.10966 0.11595 0.11885 0.12131 0.12423 0.12613 0.13412 0.13658 0.13846 0.14412 0.14932 0.15024 0.15240 0.15873 0.16051 0.16396 0.16504 0.16986 0.17469 0.18297 0.18528 0.18590 0.18947 0.19408 0.19948 0.20044 0.20906 0.21213 0.21533 0.22179 0.22605 0.23312 0.23773 0.24177 0.24504 0.25505 0.25791 0.26755 0.27256 0.27689 0.28162 0.28584 0.28904 0.29141 0.29941 0.30892 0.31230 0.32002 0.32794 0.33384 0.33721 0.33847 0.34748 0.35013 0.36207 0.36764 0.37042 0.37338 0.37560 0.39287 0.39680 0.40349 0.40435 0.41006 0.41848 0.42089 0.42788 0.43169 0.44100 0.44788 0.45593 0.46239 0.47431 0.48185 0.49099 0.49625 0.50762 0.51158 0.51340 0.51753 0.52561 0.53111 0.54593 0.55838 0.57716 0.58309 0.58515 0.59534 0.61035 0.63204 0.64553 0.65899 0.68737 0.69775 0.71466 0.72640 0.74535 0.75531 0.79428 0.80366 0.80480 0.82081 0.83715 0.84110 0.85250 0.85559 0.87937 0.88363 0.89617 0.91268 0.91987 0.92188 0.93143 0.95025 0.96210 0.97294 0.98282 0.98956 1.00839 1.01158 1.02895 1.03288 1.04979 1.05626 1.06591 1.07191 1.09222 1.09514 1.10201 1.10532 1.12057 1.13119 1.13325 1.13700 1.14751 1.15727 1.15866 1.17298 1.19975 1.21162 1.22106 1.22434 1.24457 1.26105 1.27902 1.29641 1.32411 1.34356 1.35907 1.40655 1.42785 1.50786 1.53337 1.55257 1.68212 1.73059 1.79764 1.80049 22.36222 22.40233 22.45133 22.52279 22.52712 22.57134 22.57223 22.59449 22.60942 22.62153 22.64192 22.65164 22.65638 22.66800 22.68390 22.70103 22.71733 22.72548 22.74413 41.52940 41.54255 41.56025 41.56376</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.228150 -0.289159 -0.192107 -0.243405 0.419862 -0.202532 -0.570754 -0.156472 -0.551281 -0.087918 -0.147047 0.387653 -0.822679 -0.517625 0.293607 -0.399760 0.069843 -0.854159 -0.701138 0.272291 -0.202140 -0.684013 -0.689562 0.216430 0.238872 0.251640 0.238132 0.233195 0.222214 0.247269 0.285219 0.213065 0.243989 0.246333 0.226986 0.240283 0.218848 0.225936 0.231732 0.230773 0.228304 0.259791 0.239897 0.221313 0.237230 0.220785 0.220263 0.220622 0.237524</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 O O C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.228150 -0.289159 -0.192107 -0.243405 0.419862 0.013897 -0.080242 0.081660 -0.095871 0.159351 0.138172 0.387653 -0.119293 -0.050355 0.293607 -0.180912 0.069843 -0.165717 -0.213044 0.272291 0.037756 -0.004685 -0.011153</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.62092712e-01 2.40762015e+00 6.70165870e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.65912455e+02 -1.56954717e+00 2.21455665e+02 5.53112647e+00 5.61458188e-01 1.48335361e+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">-6.8196 -0.0005 0.0003 0.0005 5.0933 11.0969 27.3357 32.0763 39.7408</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">27.0396 32.0554 39.6989 48.2468 61.8187 77.2675 121.9137 140.8670 155.6849 180.5311 192.0791 202.8446 210.8165 212.7601 220.1789 226.5406 244.9786 252.9571 265.0850 276.2476 296.1825 298.2954 308.1233 313.0672 336.1756 370.6322 381.6840 397.2362 417.1053 446.8355 468.3047 500.0238 512.1861 537.4107 552.3029 597.2233 602.0655 642.1541 647.0592 668.8948 678.9623 704.9961 713.4695 768.0388 787.0946 800.5387 814.0690 823.0962 850.0901 854.5510 897.6013 915.9548 928.6943 932.2074 947.5402 951.8137 958.6543 963.1200 964.0522 979.0444 1005.2779 1015.7984 1028.0508 1039.7365 1046.8918 1075.5483 1084.7842 1092.0535 1098.4624 1102.3999 1105.4053 1109.8500 1127.0353 1143.7114 1173.1130 1174.7669 1190.4639 1198.5951 1202.8629 1223.3728 1238.4224 1260.8646 1275.2348 1287.9059 1292.0447 1301.1055 1305.3991 1326.7669 1332.2801 1332.6554 1345.4622 1352.3608 1355.3144 1359.5266 1376.7813 1380.5253 1392.5162 1396.3182 1399.7242 1420.7928 1459.8382 1463.2916 1465.3134 1468.1851 1470.1080 1472.9253 1477.1302 1479.1931 1485.4145 1490.8701 1500.6631 1639.8981 1681.6382 1683.3325 1693.7890 2892.8327 2924.7171 2962.7475 2971.6556 2985.4016 2987.3796 2989.8780 2993.4569 2996.1975 3001.3203 3007.3693 3026.3761 3035.9077 3036.8688 3054.7386 3066.4826 3080.5214 3081.6295 3085.4111 3085.7955 3091.8601 3092.9026 3097.1844 3099.4641 3105.5838 3206.0641</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">3.1332 6.1807 3.8821 4.2110 3.4859 5.7999 3.0231 4.3288 3.8009 3.6114 2.3791 1.8233 1.7063 1.4827 1.8049 1.6866 1.4976 2.2657 3.5019 2.0857 2.8206 3.6840 2.5319 2.6817 2.8524 2.9890 3.6441 2.9482 2.7293 3.7270 3.4741 3.2099 4.2043 3.4866 3.5692 3.0462 3.9842 4.2931 2.6789 3.7151 3.1013 2.6898 6.1474 3.2769 2.2733 1.7101 2.8252 2.7231 2.3395 2.5428 2.6205 1.9524 1.1676 2.7863 2.7038 2.5053 2.1461 1.4792 1.9325 1.3668 2.0152 2.0852 2.8352 2.0322 1.7671 2.0508 2.5564 3.2086 1.5787 2.1814 2.5078 1.8457 2.0169 2.3278 1.7121 1.8556 1.9088 1.7035 2.1064 1.5724 2.2105 1.3561 1.5310 1.3928 1.5006 1.2862 1.3255 1.4415 1.5472 1.4174 1.8681 1.5441 1.6589 1.4321 1.1872 1.4491 1.2119 1.2084 1.2352 1.1832 1.0733 1.0875 1.0458 1.0680 1.0629 1.0673 1.0624 1.0499 1.0620 1.0588 1.0551 9.1996 7.0469 7.5489 10.5025 1.0806 1.0793 1.0382 1.0624 1.0347 1.0350 1.0661 1.0553 1.0544 1.0652 1.0884 1.0939 1.0959 1.0856 1.1023 1.1022 1.0981 1.1006 1.0985 1.0998 1.1011 1.0989 1.0616 1.0997 1.0909 1.1154</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0013 0.0037 0.0036 0.0058 0.0078 0.0204 0.0265 0.0506 0.0543 0.0693 0.0517 0.0442 0.0447 0.0395 0.0516 0.0510 0.0530 0.0854 0.1450 0.0938 0.1458 0.1931 0.1416 0.1549 0.1899 0.2419 0.3128 0.2741 0.2798 0.4384 0.4489 0.4729 0.6498 0.5933 0.6415 0.6401 0.8509 1.0430 0.6608 0.9793 0.8423 0.7877 1.8437 1.1389 0.8298 0.6457 1.1031 1.0870 0.9961 1.0940 1.2439 0.9651 0.5933 1.4266 1.4303 1.3372 1.1620 0.8084 1.0582 0.7719 1.1999 1.2677 1.7655 1.2944 1.1411 1.3978 1.7724 2.2545 1.1223 1.5619 1.8055 1.3395 1.5095 1.7940 1.3882 1.5089 1.5939 1.4419 1.7957 1.3865 1.9975 1.2702 1.4669 1.3612 1.4759 1.2829 1.3308 1.4951 1.6180 1.4832 1.9925 1.6638 1.7954 1.5596 1.3259 1.6272 1.3846 1.3881 1.4259 1.4073 1.3477 1.3719 1.3230 1.3563 1.3535 1.3642 1.3658 1.3534 1.3807 1.3865 1.4000 14.5765 11.7412 12.6030 17.7525 5.3278 5.4393 5.3694 5.5277 5.4332 5.4421 5.6149 5.5717 5.5769 5.6535 5.7999 5.9030 5.9511 5.8987 6.0604 6.1067 6.1397 6.1581 6.1613 6.1701 6.2018 6.1937 6.0001 6.2245 6.1990 6.7548</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">0.3790 2.2970 0.5513 1.2178 0.5288 2.6448 0.1156 0.9310 1.2560 1.4131 0.8006 0.2632 0.4550 0.3838 1.7731 0.5807 3.1662 1.7075 0.6760 1.5916 15.1170 1.2278 0.3208 2.9169 3.8512 1.5454 1.4299 2.3426 2.8139 0.5440 5.1755 4.7150 1.2783 0.2376 8.4671 3.8594 9.3344 1.0494 1.8055 4.8482 4.6579 2.4472 4.7016 12.1800 8.8055 3.9810 16.0180 18.0780 7.0166 4.0545 13.4918 72.0823 7.6070 63.5424 92.7319 32.6935 14.5498 1.6395 16.1699 53.4213 22.8739 61.9501 93.3258 24.5561 16.7146 0.8271 249.8113 79.8986 39.3440 109.6516 1.1147 20.8152 1.8953 27.8940 1.5353 4.7170 3.2318 4.5895 0.3187 12.2511 42.5015 5.5356 7.8849 6.0293 1.6921 1.6269 0.7068 3.1475 23.0425 10.1669 12.2145 3.5523 1.0319 5.4967 14.5231 16.5173 36.7497 25.2098 13.5347 23.7378 19.6068 9.1719 5.2231 10.8570 13.1012 2.6443 8.0588 17.5300 6.3236 25.3978 4.6016 127.9318 0.2092 78.4450 243.8462 19.6209 8.3956 32.5631 22.8940 26.8552 30.0709 5.9232 18.4811 2.3268 58.8533 12.8492 16.9795 20.6725 5.5912 29.9879 26.8184 24.3527 24.9997 37.3845 44.1489 2.5254 17.5274 4.6897 43.5070 38.8486 3.9310</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="49">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H26O4/c1-10(2)17(20)23-16-7-6-11(3)14-8-13-12(4)18(21)22-15(13)9-19(14,16)5/h6,10,13-16H,4,7-9H2,1-3,5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,13,16,14,9,7,21,12,15,8,6,10,11,20,17,5,4,3,1,2/E:(1,2)/CRV:4.3,6.3,11.3,12.3,17.3,18.3,20.1,21.1/rA:49OOO1O1CCCCCCCC3CCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s1s7s8;s2s5;s6;s5;s11;s8;s12s14;s1s3s15;s12;s15;s2s4;s20;s21;s21;s6;s7;s7;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
